1Siesta Version : v4.1-b4-351 2Architecture : x86_64-linux-n-62-26-19 3Compiler version: GNU Fortran (GCC) 9.3.0 4Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto 5PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa 6Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis 7PARALLEL version 8NetCDF support 9NetCDF-4 support 10NetCDF-4 MPI-IO support 11METIS ordering support 12Lua support 13 14* Running on 8 nodes in parallel 15>> Start of run: 22-JAN-2021 21:45:11 16 17 *********************** 18 * WELCOME TO SIESTA * 19 *********************** 20 21reinit: Reading from standard input 22reinit: Dumped input in INPUT_TMP.42597 23************************** Dump of input data file **************************** 24SystemName Water molecule -- md anneal 25SystemLabel h2o 26NumberOfAtoms 3 27NumberOfSpecies 2 28MeshCutoff 100 Ry 29%block ChemicalSpeciesLabel 30 1 8 O # Species index, atomic number, species label 31 2 1 H 32%endblock ChemicalSpeciesLabel 33LatticeConstant 8.0 Ang 34%block LatticeVectors 351.0 0.0 0.0 360.0 1.0 0.0 370.0 0.0 0.8 38%endblock LatticeVectors 39AtomicCoordinatesFormat Ang 40%block AtomicCoordinatesAndAtomicSpecies 41 0.000 0.000 0.000 1 42 0.757 0.586 0.000 2 43-0.757 0.586 0.000 2 44%endblock AtomicCoordinatesAndAtomicSpecies 45Solution.Method diagon 46MeshCutoff 100 Ry 47WriteCoorStep .true. 48WriteForces .true. 49WriteMDHistory .true. 50MD.UseSaveXV T 51MD.TypeOfRun Anneal 52MD.InitialTemperature 600 K 53MD.TargetTemperature 0 K 54MD.Initial.Time.Step 1 55MD.Final.Time.Step 20 56MD.Length.Time.Step 0.2 fs 57************************** End of input data file ***************************** 58 59reinit: ----------------------------------------------------------------------- 60reinit: System Name: Water molecule -- md anneal 61reinit: ----------------------------------------------------------------------- 62reinit: System Label: h2o 63reinit: ----------------------------------------------------------------------- 64 65initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 66Species number: 1 Atomic number: 8 Label: O 67Species number: 2 Atomic number: 1 Label: H 68 69Ground state valence configuration: 2s02 2p04 70Reading pseudopotential information in formatted form from O.psf 71 72Valence configuration for pseudopotential generation: 732s( 2.00) rc: 1.14 742p( 4.00) rc: 1.14 753d( 0.00) rc: 1.14 764f( 0.00) rc: 1.14 77Ground state valence configuration: 1s01 78Reading pseudopotential information in formatted form from H.psf 79 80Valence configuration for pseudopotential generation: 811s( 1.00) rc: 1.25 822p( 0.00) rc: 1.25 833d( 0.00) rc: 1.25 844f( 0.00) rc: 1.25 85For O, standard SIESTA heuristics set lmxkb to 3 86 (one more than the basis l, including polarization orbitals). 87Use PS.lmax or PS.KBprojectors blocks to override. 88For H, standard SIESTA heuristics set lmxkb to 2 89 (one more than the basis l, including polarization orbitals). 90Use PS.lmax or PS.KBprojectors blocks to override. 91 92<basis_specs> 93=============================================================================== 94O Z= 8 Mass= 16.000 Charge= 0.17977+309 95Lmxo=1 Lmxkb= 3 BasisType=split Semic=F 96L=0 Nsemic=0 Cnfigmx=2 97 i=1 nzeta=2 polorb=0 (2s) 98 splnorm: 0.15000 99 vcte: 0.0000 100 rinn: 0.0000 101 qcoe: 0.0000 102 qyuk: 0.0000 103 qwid: 0.10000E-01 104 rcs: 0.0000 0.0000 105 lambdas: 1.0000 1.0000 106L=1 Nsemic=0 Cnfigmx=2 107 i=1 nzeta=2 polorb=1 (2p) 108 splnorm: 0.15000 109 vcte: 0.0000 110 rinn: 0.0000 111 qcoe: 0.0000 112 qyuk: 0.0000 113 qwid: 0.10000E-01 114 rcs: 0.0000 0.0000 115 lambdas: 1.0000 1.0000 116------------------------------------------------------------------------------- 117L=0 Nkbl=1 erefs: 0.17977+309 118L=1 Nkbl=1 erefs: 0.17977+309 119L=2 Nkbl=1 erefs: 0.17977+309 120L=3 Nkbl=1 erefs: 0.17977+309 121=============================================================================== 122</basis_specs> 123 124atom: Called for O (Z = 8) 125 126read_vps: Pseudopotential generation method: 127read_vps: ATM3 Troullier-Martins 128Valence charge for ps generation: 6.00000 129 130xc_check: Exchange-correlation functional: 131xc_check: Ceperley-Alder 132V l=0 = -2*Zval/r beyond r= 1.1278 133V l=1 = -2*Zval/r beyond r= 1.1278 134V l=2 = -2*Zval/r beyond r= 1.1278 135V l=3 = -2*Zval/r beyond r= 1.1138 136All V_l potentials equal beyond r= 1.1278 137This should be close to max(r_c) in ps generation 138All pots = -2*Zval/r beyond r= 1.1278 139 140VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry 141VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry 142atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 143atom: Maximum radius for r*vlocal+2*Zval: 1.18566 144GHOST: No ghost state for L = 0 145GHOST: No ghost state for L = 1 146GHOST: No ghost state for L = 2 147GHOST: No ghost state for L = 3 148 149KBgen: Kleinman-Bylander projectors: 150 l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 151 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 152 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 153 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 154 155KBgen: Total number of Kleinman-Bylander projectors: 16 156atom: ------------------------------------------------------------------------- 157 158atom: SANKEY-TYPE ORBITALS: 159atom: Selected multiple-zeta basis: split 160 161SPLIT: Orbitals with angular momentum L= 0 162 163SPLIT: Basis orbitals for state 2s 164 165SPLIT: PAO cut-off radius determined from an 166SPLIT: energy shift= 0.020000 Ry 167 168 izeta = 1 169 lambda = 1.000000 170 rc = 3.305093 171 energy = -1.723766 172 kinetic = 1.614911 173 potential(screened) = -3.338677 174 potential(ionic) = -11.304675 175 176 izeta = 2 177 rmatch = 2.510382 178 splitnorm = 0.150000 179 energy = -1.471299 180 kinetic = 2.446434 181 potential(screened) = -3.917732 182 potential(ionic) = -12.476133 183 184SPLIT: Orbitals with angular momentum L= 1 185 186SPLIT: Basis orbitals for state 2p 187 188SPLIT: PAO cut-off radius determined from an 189SPLIT: energy shift= 0.020000 Ry 190 191 izeta = 1 192 lambda = 1.000000 193 rc = 3.937239 194 energy = -0.658841 195 kinetic = 5.005986 196 potential(screened) = -5.664827 197 potential(ionic) = -13.452360 198 199 izeta = 2 200 rmatch = 2.541963 201 splitnorm = 0.150000 202 energy = -0.367441 203 kinetic = 7.530509 204 potential(screened) = -7.897949 205 potential(ionic) = -16.611953 206 207POLgen: Perturbative polarization orbital with L= 2 208 209POLgen: Polarization orbital for state 2p 210 211 izeta = 1 212 rc = 3.937239 213 energy = 2.398520 214 kinetic = 4.716729 215 potential(screened) = -2.318209 216 potential(ionic) = -8.603170 217atom: Total number of Sankey-type orbitals: 13 218 219atm_pop: Valence configuration (for local Pseudopot. screening): 220 2s( 2.00) 221 2p( 4.00) 222Vna: chval, zval: 6.00000 6.00000 223 224Vna: Cut-off radius for the neutral-atom potential: 3.937239 225 226atom: _________________________________________________________________________ 227 228<basis_specs> 229=============================================================================== 230H Z= 1 Mass= 1.0100 Charge= 0.17977+309 231Lmxo=0 Lmxkb= 2 BasisType=split Semic=F 232L=0 Nsemic=0 Cnfigmx=1 233 i=1 nzeta=2 polorb=1 (1s) 234 splnorm: 0.15000 235 vcte: 0.0000 236 rinn: 0.0000 237 qcoe: 0.0000 238 qyuk: 0.0000 239 qwid: 0.10000E-01 240 rcs: 0.0000 0.0000 241 lambdas: 1.0000 1.0000 242------------------------------------------------------------------------------- 243L=0 Nkbl=1 erefs: 0.17977+309 244L=1 Nkbl=1 erefs: 0.17977+309 245L=2 Nkbl=1 erefs: 0.17977+309 246=============================================================================== 247</basis_specs> 248 249atom: Called for H (Z = 1) 250 251read_vps: Pseudopotential generation method: 252read_vps: ATM3 Troullier-Martins 253Valence charge for ps generation: 1.00000 254 255xc_check: Exchange-correlation functional: 256xc_check: Ceperley-Alder 257V l=0 = -2*Zval/r beyond r= 1.2343 258V l=1 = -2*Zval/r beyond r= 1.2189 259V l=2 = -2*Zval/r beyond r= 1.2189 260All V_l potentials equal beyond r= 1.2343 261This should be close to max(r_c) in ps generation 262All pots = -2*Zval/r beyond r= 1.2343 263 264VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 265VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 266atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 267atom: Maximum radius for r*vlocal+2*Zval: 1.21892 268GHOST: No ghost state for L = 0 269GHOST: No ghost state for L = 1 270GHOST: No ghost state for L = 2 271 272KBgen: Kleinman-Bylander projectors: 273 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 274 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 275 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 276 277KBgen: Total number of Kleinman-Bylander projectors: 9 278atom: ------------------------------------------------------------------------- 279 280atom: SANKEY-TYPE ORBITALS: 281atom: Selected multiple-zeta basis: split 282 283SPLIT: Orbitals with angular momentum L= 0 284 285SPLIT: Basis orbitals for state 1s 286 287SPLIT: PAO cut-off radius determined from an 288SPLIT: energy shift= 0.020000 Ry 289 290 izeta = 1 291 lambda = 1.000000 292 rc = 4.828263 293 energy = -0.449375 294 kinetic = 0.929372 295 potential(screened) = -1.378747 296 potential(ionic) = -1.915047 297 298 izeta = 2 299 rmatch = 3.854947 300 splitnorm = 0.150000 301 energy = -0.336153 302 kinetic = 1.505294 303 potential(screened) = -1.841447 304 potential(ionic) = -2.413582 305 306POLgen: Perturbative polarization orbital with L= 1 307 308POLgen: Polarization orbital for state 1s 309 310 izeta = 1 311 rc = 4.828263 312 energy = 0.706972 313 kinetic = 1.396397 314 potential(screened) = -0.689424 315 potential(ionic) = -1.169792 316atom: Total number of Sankey-type orbitals: 5 317 318atm_pop: Valence configuration (for local Pseudopot. screening): 319 1s( 1.00) 320Vna: chval, zval: 1.00000 1.00000 321 322Vna: Cut-off radius for the neutral-atom potential: 4.828263 323 324atom: _________________________________________________________________________ 325 326prinput: Basis input ---------------------------------------------------------- 327 328PAO.BasisType split 329 330%block ChemicalSpeciesLabel 331 1 8 O # Species index, atomic number, species label 332 2 1 H # Species index, atomic number, species label 333%endblock ChemicalSpeciesLabel 334 335%block PAO.Basis # Define Basis set 336O 2 # Species label, number of l-shells 337 n=2 0 2 # n, l, Nzeta 338 3.305 2.510 339 1.000 1.000 340 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 341 3.937 2.542 342 1.000 1.000 343H 1 # Species label, number of l-shells 344 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 345 4.828 3.855 346 1.000 1.000 347%endblock PAO.Basis 348 349prinput: ---------------------------------------------------------------------- 350 351Dumping basis to NetCDF file O.ion.nc 352Dumping basis to NetCDF file H.ion.nc 353coor: Atomic-coordinates input format = Cartesian coordinates 354coor: (in Angstroms) 355 356siesta: WARNING: XV file not found 357 358siesta: Atomic coordinates (Bohr) and species 359siesta: 0.00000 0.00000 0.00000 1 1 360siesta: 1.43052 1.10738 0.00000 2 2 361siesta: -1.43052 1.10738 0.00000 2 3 362 363siesta: System type = molecule 364 365initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 366 367siesta: ******************** Simulation parameters **************************** 368siesta: 369siesta: The following are some of the parameters of the simulation. 370siesta: A complete list of the parameters used, including default values, 371siesta: can be found in file out.fdf 372siesta: 373redata: Spin configuration = none 374redata: Number of spin components = 1 375redata: Time-Reversal Symmetry = T 376redata: Spin spiral = F 377redata: Long output = F 378redata: Number of Atomic Species = 2 379redata: Charge density info will appear in .RHO file 380redata: Write Mulliken Pop. = NO 381redata: Matel table size (NRTAB) = 1024 382redata: Mesh Cutoff = 100.0000 Ry 383redata: Net charge of the system = 0.0000 |e| 384redata: Min. number of SCF Iter = 0 385redata: Max. number of SCF Iter = 1000 386redata: SCF convergence failure will abort job 387redata: SCF mix quantity = Hamiltonian 388redata: Mix DM or H after convergence = F 389redata: Recompute H after scf cycle = F 390redata: Mix DM in first SCF step = T 391redata: Write Pulay info on disk = F 392redata: New DM Occupancy tolerance = 0.000000000001 393redata: No kicks to SCF 394redata: DM Mixing Weight for Kicks = 0.5000 395redata: Require Harris convergence for SCF = F 396redata: Harris energy tolerance for SCF = 0.000100 eV 397redata: Require DM convergence for SCF = T 398redata: DM tolerance for SCF = 0.000100 399redata: Require EDM convergence for SCF = F 400redata: EDM tolerance for SCF = 0.001000 eV 401redata: Require H convergence for SCF = T 402redata: Hamiltonian tolerance for SCF = 0.001000 eV 403redata: Require (free) Energy convergence for SCF = F 404redata: (free) Energy tolerance for SCF = 0.000100 eV 405redata: Using Saved Data (generic) = F 406redata: Use continuation files for DM = F 407redata: Neglect nonoverlap interactions = F 408redata: Method of Calculation = Diagonalization 409redata: Electronic Temperature = 299.9869 K 410redata: Fix the spin of the system = F 411redata: Dynamics option = Annealing MD run 412redata: Initial MD time step = 1 413redata: Final MD time step = 20 414redata: Length of MD time step = 0.2000 fs 415redata: Initial Temperature of MD run = 600.0000 K 416redata: Annealing Option = Temperature and Pressure 417redata: Target Temperature = 0.0000 Kelvin 418redata: Target Pressure = 0.0000 eV/Ang**3 419redata: Annealing Relaxation Time = 100.0000 fs 420redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 421mix.SCF: Pulay mixing = Pulay 422mix.SCF: Variant = stable 423mix.SCF: History steps = 2 424mix.SCF: Linear mixing weight = 0.250000 425mix.SCF: Mixing weight = 0.250000 426mix.SCF: SVD condition = 0.1000E-07 427redata: Save all siesta data in one NC = F 428redata: *********************************************************************** 429 430%block SCF.Mixers 431 Pulay 432%endblock SCF.Mixers 433 434%block SCF.Mixer.Pulay 435 # Mixing method 436 method pulay 437 variant stable 438 439 # Mixing options 440 weight 0.2500 441 weight.linear 0.2500 442 history 2 443%endblock SCF.Mixer.Pulay 444 445Size of DM history Fstack: 1 446Total number of electrons: 8.000000 447Total ionic charge: 8.000000 448 449* ProcessorY, Blocksize: 2 3 450 451 452* Orbital distribution balance (max,min): 3 2 453 454 Kpoints in: 1 . Kpoints trimmed: 1 455 456siesta: k-grid: Number of k-points = 1 457siesta: k-grid: Cutoff (effective) = 3.200 Ang 458siesta: k-grid: Supercell and displacements 459siesta: k-grid: 1 0 0 0.000 460siesta: k-grid: 0 1 0 0.000 461siesta: k-grid: 0 0 1 0.000 462 463diag: Algorithm = D&C 464diag: Parallel over k = F 465diag: Use parallel 2D distribution = T 466diag: Parallel block-size = 3 467diag: Parallel distribution = 2 x 4 468diag: Used triangular part = Lower 469diag: Absolute tolerance = 0.100E-15 470diag: Orthogonalization factor = 0.100E-05 471diag: Memory factor = 1.0000 472 473 474ts: ************************************************************** 475ts: Save H and S matrices = F 476ts: Save DM and EDM matrices = F 477ts: Only save the overlap matrix S = F 478ts: ************************************************************** 479 480************************ Begin: TS CHECKS AND WARNINGS ************************ 481************************ End: TS CHECKS AND WARNINGS ************************** 482 483 484 ==================================== 485 Begin MD step = 1 486 ==================================== 487 488outcoor: Atomic coordinates (Ang): 489 0.00000000 0.00000000 0.00000000 1 1 O 490 0.75700000 0.58600000 0.00000000 2 2 H 491 -0.75700000 0.58600000 0.00000000 2 3 H 492 493outcell: Unit cell vectors (Ang): 494 8.000000 0.000000 0.000000 495 0.000000 8.000000 0.000000 496 0.000000 0.000000 6.400000 497 498outcell: Cell vector modules (Ang) : 8.000000 8.000000 6.400000 499outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 500outcell: Cell volume (Ang**3) : 409.6000 501<dSpData1D:S at geom step 1 502 <sparsity:sparsity for geom step 1 503 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 504 <dData1D:(new from dSpData1D) n=69, refcount: 1> 505refcount: 1> 506new_DM -- step: 1 507Initializing Density Matrix... 508DM filled with atomic data: 509<dSpData2D:DM initialized from atoms 510 <sparsity:sparsity for geom step 1 511 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8> 512 <dData2D:DM n=69 m=1, refcount: 1> 513refcount: 1> 514No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 515New grid distribution: 1 516 1 1: 25 1: 13 1: 5 517 2 1: 25 1: 13 6: 10 518 3 1: 25 1: 13 11: 15 519 4 1: 25 1: 13 16: 20 520 5 1: 25 14: 25 1: 5 521 6 1: 25 14: 25 6: 10 522 7 1: 25 14: 25 11: 15 523 8 1: 25 14: 25 16: 20 524 525InitMesh: MESH = 50 x 50 x 40 = 100000 526InitMesh: (bp) = 25 x 25 x 20 = 12500 527InitMesh: Mesh cutoff (required, used) = 100.000 107.960 Ry 528ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 529New grid distribution: 2 530 1 7: 25 6: 25 1: 6 531 2 7: 25 1: 5 1: 6 532 3 7: 25 1: 5 7: 20 533 4 1: 6 1: 5 7: 20 534 5 1: 6 6: 25 1: 6 535 6 1: 6 1: 5 1: 6 536 7 7: 25 6: 25 7: 20 537 8 1: 6 6: 25 7: 20 538New grid distribution: 3 539 1 1: 9 7: 25 1: 7 540 2 11: 25 1: 6 1: 8 541 3 1: 9 7: 25 8: 20 542 4 11: 25 1: 6 9: 20 543 5 10: 25 7: 25 1: 7 544 6 1: 10 1: 6 9: 20 545 7 10: 25 7: 25 8: 20 546 8 1: 10 1: 6 1: 8 547Setting up quadratic distribution... 548ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 549PhiOnMesh: Number of (b)points on node 0 = 2280 550PhiOnMesh: nlist on node 0 = 5165 551 552stepf: Fermi-Dirac step function 553 554siesta: Program's energy decomposition (eV): 555siesta: Ebs = -82.119669 556siesta: Eions = 815.854478 557siesta: Ena = 175.155695 558siesta: Ekin = 377.531314 559siesta: Enl = -69.272321 560siesta: Eso = 0.000000 561siesta: Edftu = 0.000000 562siesta: DEna = -17.548253 563siesta: DUscf = 2.107478 564siesta: DUext = 0.000000 565siesta: Exc = -117.110096 566siesta: eta*DQ = 0.000000 567siesta: Emadel = 0.000000 568siesta: Emeta = 0.000000 569siesta: Emolmec = 0.000000 570siesta: Ekinion = 0.000000 571siesta: Eharris = -466.820729 572siesta: Etot = -464.990661 573siesta: FreeEng = -464.990661 574 575 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 576 scf: 1 -466.820729 -464.990661 -464.990661 1.433758 -4.421566 7.362816 577timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.50 578 scf: 2 -466.222677 -465.720515 -465.720515 0.059267 -3.209848 2.873260 579 scf: 3 -465.834534 -465.817252 -465.817252 0.028397 -2.390871 0.344099 580 scf: 4 -465.822842 -465.820237 -465.820237 0.010402 -2.315513 0.265656 581 scf: 5 -465.822394 -465.821750 -465.821750 0.021596 -2.104162 0.064327 582 scf: 6 -465.821894 -465.821832 -465.821832 0.000473 -2.074057 0.029944 583 scf: 7 -465.821907 -465.821875 -465.821875 0.000931 -2.076615 0.020268 584 scf: 8 -465.821906 -465.821892 -465.821892 0.000897 -2.081282 0.012963 585 scf: 9 -465.821896 -465.821895 -465.821895 0.000620 -2.087336 0.005007 586 scf: 10 -465.821894 -465.821895 -465.821895 0.000099 -2.089924 0.002495 587 scf: 11 -465.821895 -465.821895 -465.821895 0.000039 -2.090352 0.001641 588 scf: 12 -465.821895 -465.821895 -465.821895 0.000042 -2.090515 0.000723 589 590SCF Convergence by DM+H criterion 591max |DM_out - DM_in| : 0.0000415343 592max |H_out - H_in| (eV) : 0.0007228882 593SCF cycle converged after 12 iterations 594 595Using DM_out to compute the final energy and forces 596No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 597 598siesta: E_KS(eV) = -465.8219 599 600siesta: E_KS - E_eggbox = -465.8219 601 602siesta: Atomic forces (eV/Ang): 603 1 0.000000 -0.692488 0.000000 604 2 0.665998 0.319146 -0.000000 605 3 -0.665998 0.319146 -0.000000 606---------------------------------------- 607 Tot -0.000000 -0.054197 0.000000 608---------------------------------------- 609 Max 0.692488 610 Res 0.417713 sqrt( Sum f_i^2 / 3N ) 611---------------------------------------- 612 Max 0.692488 constrained 613 614Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.36 -2.33 -1.07 -0.00 0.08 0.36 615(Free)E + p*V (eV/cell) -465.1609 616Target enthalpy (eV/cell) -465.8219 617 618siesta: Stress tensor (static) (eV/Ang**3): 619 -0.002568 0.000000 0.000000 620 -0.000000 -0.001104 0.000000 621 0.000000 0.000000 -0.000417 622 623siesta: Pressure (static): 2.18394413 kBar 624 625siesta: Stress tensor (total) (eV/Ang**3): 626 -0.002718 0.000223 0.000048 627 0.000223 -0.001456 -0.000003 628 0.000048 -0.000003 -0.000667 629 630siesta: Pressure (total): 2.58550296 kBar 631 Anneal: Kinetic Energy= 1.1399990885723065E-002 632 Anneal: Velocity scale factor = 0.99899949949937417 633 Anneal: Cell scale factor = 1.0000021414919995 634 635siesta: Temp_ion = 598.800 K 636 637 ==================================== 638 Begin MD step = 2 639 ==================================== 640 641outcoor: Atomic coordinates (Ang): 642 0.00019044 -0.00042345 0.00038829 1 1 O 643 0.75259901 0.59325569 -0.00010608 2 2 H 644 -0.75561594 0.58544756 -0.00604507 2 3 H 645 646outcell: Unit cell vectors (Ang): 647 8.000070 0.000000 0.000000 648 0.000000 8.000037 0.000000 649 0.000000 0.000000 6.400014 650 651outcell: Cell vector modules (Ang) : 8.000070 8.000037 6.400014 652outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 653outcell: Cell volume (Ang**3) : 409.6064 654<dSpData1D:S at geom step 2 655 <sparsity:sparsity for geom step 2 656 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 657 <dData1D:(new from dSpData1D) n=69, refcount: 1> 658refcount: 1> 659new_DM -- step: 2 660Re-using DM from previous geometries... 661Number of DMs in history: 1 662 DM extrapolation coefficients: 6631 1.00000 664New DM after history re-use: 665<dSpData2D:SpM extrapolated using coords 666 <sparsity:sparsity for geom step 2 667 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 668 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 669refcount: 1> 670No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 671New grid distribution: 1 672 1 1: 25 1: 13 1: 5 673 2 1: 25 1: 13 6: 10 674 3 1: 25 1: 13 11: 15 675 4 1: 25 1: 13 16: 20 676 5 1: 25 14: 25 1: 5 677 6 1: 25 14: 25 6: 10 678 7 1: 25 14: 25 11: 15 679 8 1: 25 14: 25 16: 20 680 681InitMesh: MESH = 50 x 50 x 40 = 100000 682InitMesh: (bp) = 25 x 25 x 20 = 12500 683InitMesh: Mesh cutoff (required, used) = 100.000 107.958 Ry 684ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 685New grid distribution: 2 686 1 7: 25 6: 25 1: 6 687 2 7: 25 1: 5 1: 6 688 3 7: 25 1: 5 7: 20 689 4 1: 6 1: 5 7: 20 690 5 1: 6 6: 25 1: 6 691 6 1: 6 1: 5 1: 6 692 7 7: 25 6: 25 7: 20 693 8 1: 6 6: 25 7: 20 694New grid distribution: 3 695 1 1: 9 7: 25 1: 7 696 2 11: 25 1: 6 1: 8 697 3 1: 9 7: 25 8: 20 698 4 11: 25 1: 6 9: 20 699 5 10: 25 7: 25 1: 7 700 6 1: 10 1: 6 9: 20 701 7 10: 25 7: 25 8: 20 702 8 1: 10 1: 6 1: 8 703Setting up quadratic distribution... 704ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 705PhiOnMesh: Number of (b)points on node 0 = 2280 706PhiOnMesh: nlist on node 0 = 5155 707 708 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 709 scf: 1 -465.816531 -465.820197 -465.820197 0.005374 -2.111905 0.037640 710 scf: 2 -465.820041 -465.820181 -465.820181 0.001401 -2.135004 0.054259 711 scf: 3 -465.820284 -465.820257 -465.820257 0.000824 -2.121385 0.003760 712 scf: 4 -465.820259 -465.820258 -465.820258 0.000040 -2.121377 0.002010 713 scf: 5 -465.820259 -465.820259 -465.820259 0.000061 -2.121438 0.000702 714 715SCF Convergence by DM+H criterion 716max |DM_out - DM_in| : 0.0000608644 717max |H_out - H_in| (eV) : 0.0007022672 718SCF cycle converged after 5 iterations 719 720Using DM_out to compute the final energy and forces 721No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 722 723siesta: E_KS(eV) = -465.8203 724 725siesta: Atomic forces (eV/Ang): 726 1 0.094988 -0.645008 -0.005299 727 2 0.653026 0.266913 0.001257 728 3 -0.750913 0.332048 -0.006797 729---------------------------------------- 730 Tot -0.002899 -0.046047 -0.010840 731---------------------------------------- 732 Max 0.750913 733 Res 0.421234 sqrt( Sum f_i^2 / 3N ) 734---------------------------------------- 735 Max 0.750913 constrained 736 737Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.56 -2.24 -1.07 0.01 0.06 0.56 738(Free)E + p*V (eV/cell) -465.1494 739Target enthalpy (eV/cell) -465.8203 740 741siesta: Stress tensor (static) (eV/Ang**3): 742 -0.002698 0.000124 -0.000011 743 0.000124 -0.001048 0.000006 744 -0.000013 0.000006 -0.000417 745 746siesta: Pressure (static): 2.22335278 kBar 747 748siesta: Stress tensor (total) (eV/Ang**3): 749 -0.002848 0.000347 0.000037 750 0.000347 -0.001399 0.000003 751 0.000035 0.000004 -0.000667 752 753siesta: Pressure (total): 2.62410598 kBar 754 Anneal: Kinetic Energy= 1.1234558161011222E-002 755 Anneal: Velocity scale factor = 0.99899949949937417 756 Anneal: Cell scale factor = 1.0000021393601630 757 758siesta: Temp_ion = 590.110 K 759 760 ==================================== 761 Begin MD step = 3 762 ==================================== 763 764outcoor: Atomic coordinates (Ang): 765 0.00038278 -0.00086148 0.00077568 1 1 O 766 0.74845451 0.60059801 -0.00021147 2 2 H 767 -0.75451950 0.58502199 -0.01208064 2 3 H 768 769outcell: Unit cell vectors (Ang): 770 8.000142 0.000000 0.000000 771 0.000000 8.000074 0.000000 772 0.000000 0.000000 6.400027 773 774outcell: Cell vector modules (Ang) : 8.000142 8.000074 6.400027 775outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 776outcell: Cell volume (Ang**3) : 409.6128 777<dSpData1D:S at geom step 3 778 <sparsity:sparsity for geom step 3 779 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 780 <dData1D:(new from dSpData1D) n=69, refcount: 1> 781refcount: 1> 782new_DM -- step: 3 783Re-using DM from previous geometries... 784Number of DMs in history: 1 785 DM extrapolation coefficients: 7861 1.00000 787New DM after history re-use: 788<dSpData2D:SpM extrapolated using coords 789 <sparsity:sparsity for geom step 3 790 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 791 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 792refcount: 1> 793No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 794New grid distribution: 1 795 1 1: 25 1: 13 1: 5 796 2 1: 25 1: 13 6: 10 797 3 1: 25 1: 13 11: 15 798 4 1: 25 1: 13 16: 20 799 5 1: 25 14: 25 1: 5 800 6 1: 25 14: 25 6: 10 801 7 1: 25 14: 25 11: 15 802 8 1: 25 14: 25 16: 20 803 804InitMesh: MESH = 50 x 50 x 40 = 100000 805InitMesh: (bp) = 25 x 25 x 20 = 12500 806InitMesh: Mesh cutoff (required, used) = 100.000 107.956 Ry 807ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 808New grid distribution: 2 809 1 7: 25 6: 25 1: 6 810 2 7: 25 1: 5 1: 6 811 3 7: 25 1: 5 7: 20 812 4 1: 6 1: 5 7: 20 813 5 1: 6 6: 25 1: 6 814 6 1: 6 1: 5 1: 6 815 7 7: 25 6: 25 7: 20 816 8 1: 6 6: 25 7: 20 817New grid distribution: 3 818 1 1: 9 7: 25 1: 7 819 2 11: 25 1: 6 1: 8 820 3 1: 9 7: 25 8: 20 821 4 11: 25 1: 6 9: 20 822 5 10: 25 7: 25 1: 7 823 6 1: 10 1: 6 9: 20 824 7 10: 25 7: 25 8: 20 825 8 1: 10 1: 6 1: 8 826Setting up quadratic distribution... 827ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 828PhiOnMesh: Number of (b)points on node 0 = 2280 829PhiOnMesh: nlist on node 0 = 5157 830 831 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 832 scf: 1 -465.818499 -465.818615 -465.818615 0.005396 -2.142563 0.042768 833 scf: 2 -465.818396 -465.818584 -465.818584 0.001627 -2.169029 0.063175 834 scf: 3 -465.818715 -465.818681 -465.818681 0.000964 -2.153253 0.004075 835 scf: 4 -465.818683 -465.818682 -465.818682 0.000041 -2.153310 0.002201 836 scf: 5 -465.818684 -465.818683 -465.818683 0.000063 -2.153459 0.000657 837 838SCF Convergence by DM+H criterion 839max |DM_out - DM_in| : 0.0000631754 840max |H_out - H_in| (eV) : 0.0006574151 841SCF cycle converged after 5 iterations 842 843Using DM_out to compute the final energy and forces 844No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 845 846siesta: E_KS(eV) = -465.8187 847 848siesta: Atomic forces (eV/Ang): 849 1 0.188005 -0.577369 -0.010205 850 2 0.627017 0.205147 0.002834 851 3 -0.820516 0.334583 -0.013502 852---------------------------------------- 853 Tot -0.005494 -0.037640 -0.020873 854---------------------------------------- 855 Max 0.820516 856 Res 0.420241 sqrt( Sum f_i^2 / 3N ) 857---------------------------------------- 858 Max 0.820516 constrained 859 860Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -2.11 -1.07 0.02 0.02 0.73 861(Free)E + p*V (eV/cell) -465.1509 862Target enthalpy (eV/cell) -465.8187 863 864siesta: Stress tensor (static) (eV/Ang**3): 865 -0.002775 0.000247 -0.000025 866 0.000246 -0.000959 0.000012 867 -0.000026 0.000012 -0.000417 868 869siesta: Pressure (static): 2.21722344 kBar 870 871siesta: Stress tensor (total) (eV/Ang**3): 872 -0.002906 0.000458 0.000013 873 0.000458 -0.001320 0.000015 874 0.000011 0.000015 -0.000665 875 876siesta: Pressure (total): 2.61215475 kBar 877 Anneal: Kinetic Energy= 1.1073685651262571E-002 878 Anneal: Velocity scale factor = 0.99899949949937417 879 Anneal: Cell scale factor = 1.0000021352931912 880 881siesta: Temp_ion = 581.660 K 882 883 ==================================== 884 Begin MD step = 4 885 ==================================== 886 887outcoor: Atomic coordinates (Ang): 888 0.00057924 -0.00131245 0.00116205 1 1 O 889 0.74455603 0.60800329 -0.00031558 2 2 H 890 -0.75373636 0.58472391 -0.01810927 2 3 H 891 892outcell: Unit cell vectors (Ang): 893 8.000216 0.000000 0.000000 894 0.000000 8.000108 0.000000 895 0.000000 0.000000 6.400041 896 897outcell: Cell vector modules (Ang) : 8.000216 8.000108 6.400041 898outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 899outcell: Cell volume (Ang**3) : 409.6192 900<dSpData1D:S at geom step 4 901 <sparsity:sparsity for geom step 4 902 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 903 <dData1D:(new from dSpData1D) n=69, refcount: 1> 904refcount: 1> 905new_DM -- step: 4 906Re-using DM from previous geometries... 907Number of DMs in history: 1 908 DM extrapolation coefficients: 9091 1.00000 910New DM after history re-use: 911<dSpData2D:SpM extrapolated using coords 912 <sparsity:sparsity for geom step 4 913 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 914 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 915refcount: 1> 916No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 917New grid distribution: 1 918 1 1: 25 1: 13 1: 5 919 2 1: 25 1: 13 6: 10 920 3 1: 25 1: 13 11: 15 921 4 1: 25 1: 13 16: 20 922 5 1: 25 14: 25 1: 5 923 6 1: 25 14: 25 6: 10 924 7 1: 25 14: 25 11: 15 925 8 1: 25 14: 25 16: 20 926 927InitMesh: MESH = 50 x 50 x 40 = 100000 928InitMesh: (bp) = 25 x 25 x 20 = 12500 929InitMesh: Mesh cutoff (required, used) = 100.000 107.954 Ry 930ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 931New grid distribution: 2 932 1 7: 25 6: 25 1: 6 933 2 7: 25 1: 5 1: 6 934 3 7: 25 1: 5 7: 20 935 4 1: 6 1: 5 7: 20 936 5 1: 6 6: 25 1: 6 937 6 1: 6 1: 5 1: 6 938 7 7: 25 6: 25 7: 20 939 8 1: 6 6: 25 7: 20 940New grid distribution: 3 941 1 1: 9 7: 25 1: 7 942 2 11: 25 1: 6 1: 8 943 3 1: 9 7: 25 8: 20 944 4 11: 25 1: 6 9: 20 945 5 10: 25 7: 25 1: 7 946 6 1: 10 1: 6 9: 20 947 7 10: 25 7: 25 8: 20 948 8 1: 10 1: 6 1: 8 949Setting up quadratic distribution... 950ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 951PhiOnMesh: Number of (b)points on node 0 = 2280 952PhiOnMesh: nlist on node 0 = 5142 953 954 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 955 scf: 1 -465.820573 -465.817113 -465.817113 0.005444 -2.173877 0.048118 956 scf: 2 -465.816815 -465.817062 -465.817062 0.001847 -2.203657 0.072639 957 scf: 3 -465.817228 -465.817185 -465.817185 0.001105 -2.185707 0.004304 958 scf: 4 -465.817187 -465.817186 -465.817186 0.000042 -2.185819 0.002350 959 scf: 5 -465.817188 -465.817187 -465.817187 0.000066 -2.186046 0.000654 960 961SCF Convergence by DM+H criterion 962max |DM_out - DM_in| : 0.0000658370 963max |H_out - H_in| (eV) : 0.0006536883 964SCF cycle converged after 5 iterations 965 966Using DM_out to compute the final energy and forces 967No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 968 969siesta: E_KS(eV) = -465.8172 970 971siesta: Atomic forces (eV/Ang): 972 1 0.276054 -0.489119 -0.015292 973 2 0.588865 0.134925 0.005016 974 3 -0.872559 0.325772 -0.020239 975---------------------------------------- 976 Tot -0.007639 -0.028421 -0.030515 977---------------------------------------- 978 Max 0.872559 979 Res 0.414804 sqrt( Sum f_i^2 / 3N ) 980---------------------------------------- 981 Max 0.872559 constrained 982 983Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.66 -1.93 -1.06 0.04 -0.02 0.90 984(Free)E + p*V (eV/cell) -465.1643 985Target enthalpy (eV/cell) -465.8172 986 987siesta: Stress tensor (static) (eV/Ang**3): 988 -0.002797 0.000363 -0.000039 989 0.000363 -0.000839 0.000017 990 -0.000041 0.000018 -0.000416 991 992siesta: Pressure (static): 2.16454844 kBar 993 994siesta: Stress tensor (total) (eV/Ang**3): 995 -0.002910 0.000564 -0.000013 996 0.000564 -0.001207 0.000026 997 -0.000015 0.000026 -0.000664 998 999siesta: Pressure (total): 2.55381831 kBar 1000 Anneal: Kinetic Energy= 1.0919202069243034E-002 1001 Anneal: Velocity scale factor = 0.99899949949937417 1002 Anneal: Cell scale factor = 1.0000021322789083 1003 1004siesta: Temp_ion = 573.546 K 1005 1006 ==================================== 1007 Begin MD step = 5 1008 ==================================== 1009 1010outcoor: Atomic coordinates (Ang): 1011 0.00078191 -0.00177423 0.00154729 1 1 O 1012 0.74088848 0.61544474 -0.00041758 2 2 H 1013 -0.75328549 0.58454969 -0.02413354 2 3 H 1014 1015outcell: Unit cell vectors (Ang): 1016 8.000291 0.000000 0.000000 1017 0.000000 8.000139 0.000000 1018 0.000000 0.000000 6.400055 1019 1020outcell: Cell vector modules (Ang) : 8.000291 8.000139 6.400055 1021outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1022outcell: Cell volume (Ang**3) : 409.6255 1023<dSpData1D:S at geom step 5 1024 <sparsity:sparsity for geom step 5 1025 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1026 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1027refcount: 1> 1028new_DM -- step: 5 1029Re-using DM from previous geometries... 1030Number of DMs in history: 1 1031 DM extrapolation coefficients: 10321 1.00000 1033New DM after history re-use: 1034<dSpData2D:SpM extrapolated using coords 1035 <sparsity:sparsity for geom step 5 1036 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1037 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1038refcount: 1> 1039No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1040New grid distribution: 1 1041 1 1: 25 1: 13 1: 5 1042 2 1: 25 1: 13 6: 10 1043 3 1: 25 1: 13 11: 15 1044 4 1: 25 1: 13 16: 20 1045 5 1: 25 14: 25 1: 5 1046 6 1: 25 14: 25 6: 10 1047 7 1: 25 14: 25 11: 15 1048 8 1: 25 14: 25 16: 20 1049 1050InitMesh: MESH = 50 x 50 x 40 = 100000 1051InitMesh: (bp) = 25 x 25 x 20 = 12500 1052InitMesh: Mesh cutoff (required, used) = 100.000 107.952 Ry 1053ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1054New grid distribution: 2 1055 1 7: 25 6: 25 1: 6 1056 2 7: 25 1: 5 1: 6 1057 3 7: 25 1: 5 7: 20 1058 4 1: 6 1: 5 7: 20 1059 5 1: 6 6: 25 1: 6 1060 6 1: 6 1: 5 1: 6 1061 7 7: 25 6: 25 7: 20 1062 8 1: 6 6: 25 7: 20 1063New grid distribution: 3 1064 1 1: 9 7: 25 1: 7 1065 2 11: 25 1: 6 1: 8 1066 3 1: 9 7: 25 8: 20 1067 4 11: 25 1: 6 9: 20 1068 5 10: 25 7: 25 1: 7 1069 6 1: 10 1: 6 9: 20 1070 7 10: 25 7: 25 8: 20 1071 8 1: 10 1: 6 1: 8 1072Setting up quadratic distribution... 1073ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1074PhiOnMesh: Number of (b)points on node 0 = 2280 1075PhiOnMesh: nlist on node 0 = 5148 1076 1077 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1078 scf: 1 -465.822665 -465.815686 -465.815686 0.005491 -2.205644 0.053166 1079 scf: 2 -465.815296 -465.815608 -465.815608 0.002056 -2.238532 0.081704 1080 scf: 3 -465.815819 -465.815765 -465.815765 0.001239 -2.218535 0.004421 1081 scf: 4 -465.815768 -465.815767 -465.815767 0.000043 -2.218695 0.002433 1082 scf: 5 -465.815768 -465.815767 -465.815767 0.000068 -2.218992 0.000661 1083 1084SCF Convergence by DM+H criterion 1085max |DM_out - DM_in| : 0.0000680728 1086max |H_out - H_in| (eV) : 0.0006613252 1087SCF cycle converged after 5 iterations 1088 1089Using DM_out to compute the final energy and forces 1090No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1091 1092siesta: E_KS(eV) = -465.8158 1093 1094siesta: Atomic forces (eV/Ang): 1095 1 0.355451 -0.381663 -0.021368 1096 2 0.540718 0.057261 0.007775 1097 3 -0.906185 0.305068 -0.026526 1098---------------------------------------- 1099 Tot -0.010016 -0.019334 -0.040118 1100---------------------------------------- 1101 Max 0.906185 1102 Res 0.405945 sqrt( Sum f_i^2 / 3N ) 1103---------------------------------------- 1104 Max 0.906185 constrained 1105 1106Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.59 -1.70 -1.06 0.06 -0.07 1.06 1107(Free)E + p*V (eV/cell) -465.1885 1108Target enthalpy (eV/cell) -465.8158 1109 1110siesta: Stress tensor (static) (eV/Ang**3): 1111 -0.002769 0.000471 -0.000055 1112 0.000470 -0.000688 0.000021 1113 -0.000057 0.000022 -0.000417 1114 1115siesta: Pressure (static): 2.06956798 kBar 1116 1117siesta: Stress tensor (total) (eV/Ang**3): 1118 -0.002868 0.000661 -0.000041 1119 0.000660 -0.001062 0.000035 1120 -0.000043 0.000035 -0.000665 1121 1122siesta: Pressure (total): 2.45340123 kBar 1123 Anneal: Kinetic Energy= 1.0770801223632791E-002 1124 Anneal: Velocity scale factor = 0.99899949949937417 1125 Anneal: Cell scale factor = 1.0000021340229015 1126 1127siesta: Temp_ion = 565.751 K 1128 1129 ==================================== 1130 Begin MD step = 6 1131 ==================================== 1132 1133outcoor: Atomic coordinates (Ang): 1134 0.00099268 -0.00224422 0.00193124 1 1 O 1135 0.73743304 0.62289276 -0.00051643 2 2 H 1136 -0.75317888 0.58449116 -0.03015583 2 3 H 1137 1138outcell: Unit cell vectors (Ang): 1139 8.000364 0.000000 0.000000 1140 0.000000 8.000166 0.000000 1141 0.000000 0.000000 6.400068 1142 1143outcell: Cell vector modules (Ang) : 8.000364 8.000166 6.400068 1144outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1145outcell: Cell volume (Ang**3) : 409.6315 1146<dSpData1D:S at geom step 6 1147 <sparsity:sparsity for geom step 6 1148 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1149 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1150refcount: 1> 1151new_DM -- step: 6 1152Re-using DM from previous geometries... 1153Number of DMs in history: 1 1154 DM extrapolation coefficients: 11551 1.00000 1156New DM after history re-use: 1157<dSpData2D:SpM extrapolated using coords 1158 <sparsity:sparsity for geom step 6 1159 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1160 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1161refcount: 1> 1162No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1163New grid distribution: 1 1164 1 1: 25 1: 13 1: 5 1165 2 1: 25 1: 13 6: 10 1166 3 1: 25 1: 13 11: 15 1167 4 1: 25 1: 13 16: 20 1168 5 1: 25 14: 25 1: 5 1169 6 1: 25 14: 25 6: 10 1170 7 1: 25 14: 25 11: 15 1171 8 1: 25 14: 25 16: 20 1172 1173InitMesh: MESH = 50 x 50 x 40 = 100000 1174InitMesh: (bp) = 25 x 25 x 20 = 12500 1175InitMesh: Mesh cutoff (required, used) = 100.000 107.950 Ry 1176ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1177New grid distribution: 2 1178 1 7: 25 6: 25 1: 6 1179 2 7: 25 1: 5 1: 6 1180 3 7: 25 1: 5 7: 20 1181 4 1: 6 1: 5 7: 20 1182 5 1: 6 6: 25 1: 6 1183 6 1: 6 1: 5 1: 6 1184 7 7: 25 6: 25 7: 20 1185 8 1: 6 6: 25 7: 20 1186New grid distribution: 3 1187 1 1: 9 7: 25 1: 7 1188 2 11: 25 1: 6 1: 8 1189 3 1: 9 7: 25 8: 20 1190 4 11: 25 1: 6 9: 20 1191 5 10: 25 7: 25 1: 7 1192 6 1: 10 1: 6 9: 20 1193 7 10: 25 7: 25 8: 20 1194 8 1: 10 1: 6 1: 8 1195Setting up quadratic distribution... 1196ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1197PhiOnMesh: Number of (b)points on node 0 = 2280 1198PhiOnMesh: nlist on node 0 = 5157 1199 1200 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1201 scf: 1 -465.824657 -465.814295 -465.814295 0.005535 -2.237695 0.057792 1202 scf: 2 -465.813825 -465.814205 -465.814205 0.002249 -2.273409 0.090215 1203 scf: 3 -465.814446 -465.814381 -465.814381 0.001364 -2.251541 0.004445 1204 scf: 4 -465.814384 -465.814383 -465.814383 0.000044 -2.251740 0.002461 1205 scf: 5 -465.814384 -465.814383 -465.814383 0.000070 -2.252099 0.000680 1206 1207SCF Convergence by DM+H criterion 1208max |DM_out - DM_in| : 0.0000700654 1209max |H_out - H_in| (eV) : 0.0006801501 1210SCF cycle converged after 5 iterations 1211 1212Using DM_out to compute the final energy and forces 1213No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1214 1215siesta: E_KS(eV) = -465.8144 1216 1217siesta: Atomic forces (eV/Ang): 1218 1 0.424544 -0.256177 -0.028457 1219 2 0.484481 -0.026699 0.011063 1220 3 -0.920960 0.272474 -0.031900 1221---------------------------------------- 1222 Tot -0.011935 -0.010402 -0.049294 1223---------------------------------------- 1224 Max 0.920960 1225 Res 0.395201 sqrt( Sum f_i^2 / 3N ) 1226---------------------------------------- 1227 Max 0.920960 constrained 1228 1229Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.45 -1.42 -1.06 0.07 -0.11 1.19 1230(Free)E + p*V (eV/cell) -465.2236 1231Target enthalpy (eV/cell) -465.8144 1232 1233siesta: Stress tensor (static) (eV/Ang**3): 1234 -0.002692 0.000567 -0.000070 1235 0.000566 -0.000508 0.000024 1236 -0.000072 0.000024 -0.000418 1237 1238siesta: Pressure (static): 1.93193087 kBar 1239 1240siesta: Stress tensor (total) (eV/Ang**3): 1241 -0.002778 0.000746 -0.000069 1242 0.000746 -0.000884 0.000042 1243 -0.000071 0.000042 -0.000665 1244 1245siesta: Pressure (total): 2.31054168 kBar 1246 Anneal: Kinetic Energy= 1.0625865595195729E-002 1247 Anneal: Velocity scale factor = 0.99899949949937417 1248 Anneal: Cell scale factor = 1.0000021349405195 1249 1250siesta: Temp_ion = 558.138 K 1251 1252 ==================================== 1253 Begin MD step = 7 1254 ==================================== 1255 1256outcoor: Atomic coordinates (Ang): 1257 0.00121319 -0.00271939 0.00231374 1 1 O 1258 0.73416788 0.63031545 -0.00061088 2 2 H 1259 -0.75342131 0.58453568 -0.03617819 2 3 H 1260 1261outcell: Unit cell vectors (Ang): 1262 8.000435 0.000000 0.000000 1263 0.000000 8.000189 0.000000 1264 0.000000 0.000000 6.400082 1265 1266outcell: Cell vector modules (Ang) : 8.000435 8.000189 6.400082 1267outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1268outcell: Cell volume (Ang**3) : 409.6372 1269<dSpData1D:S at geom step 7 1270 <sparsity:sparsity for geom step 7 1271 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1272 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1273refcount: 1> 1274new_DM -- step: 7 1275Re-using DM from previous geometries... 1276Number of DMs in history: 1 1277 DM extrapolation coefficients: 12781 1.00000 1279New DM after history re-use: 1280<dSpData2D:SpM extrapolated using coords 1281 <sparsity:sparsity for geom step 7 1282 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1283 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1284refcount: 1> 1285No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1286New grid distribution: 1 1287 1 1: 25 1: 13 1: 5 1288 2 1: 25 1: 13 6: 10 1289 3 1: 25 1: 13 11: 15 1290 4 1: 25 1: 13 16: 20 1291 5 1: 25 14: 25 1: 5 1292 6 1: 25 14: 25 6: 10 1293 7 1: 25 14: 25 11: 15 1294 8 1: 25 14: 25 16: 20 1295 1296InitMesh: MESH = 50 x 50 x 40 = 100000 1297InitMesh: (bp) = 25 x 25 x 20 = 12500 1298InitMesh: Mesh cutoff (required, used) = 100.000 107.948 Ry 1299ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1300New grid distribution: 2 1301 1 7: 25 6: 25 1: 6 1302 2 7: 25 1: 5 1: 6 1303 3 7: 25 1: 5 7: 20 1304 4 1: 6 1: 5 7: 20 1305 5 1: 6 6: 25 1: 6 1306 6 1: 6 1: 5 1: 6 1307 7 7: 25 6: 25 7: 20 1308 8 1: 6 6: 25 7: 20 1309New grid distribution: 3 1310 1 1: 9 7: 25 1: 7 1311 2 11: 25 1: 6 1: 8 1312 3 1: 9 7: 25 8: 20 1313 4 11: 25 1: 6 9: 20 1314 5 10: 25 7: 25 1: 7 1315 6 1: 10 1: 6 9: 20 1316 7 10: 25 7: 25 8: 20 1317 8 1: 10 1: 6 1: 8 1318Setting up quadratic distribution... 1319ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1320PhiOnMesh: Number of (b)points on node 0 = 2280 1321PhiOnMesh: nlist on node 0 = 5159 1322 1323 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1324 scf: 1 -465.826421 -465.812889 -465.812889 0.005577 -2.269859 0.061890 1325 scf: 2 -465.812327 -465.812776 -465.812776 0.002421 -2.308053 0.097957 1326 scf: 3 -465.813056 -465.812981 -465.812981 0.001476 -2.284527 0.004392 1327 scf: 4 -465.812984 -465.812983 -465.812983 0.000044 -2.284759 0.002443 1328 scf: 5 -465.812984 -465.812983 -465.812983 0.000072 -2.285171 0.000713 1329 1330SCF Convergence by DM+H criterion 1331max |DM_out - DM_in| : 0.0000719618 1332max |H_out - H_in| (eV) : 0.0007128226 1333SCF cycle converged after 5 iterations 1334 1335Using DM_out to compute the final energy and forces 1336No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1337 1338siesta: E_KS(eV) = -465.8130 1339 1340siesta: Atomic forces (eV/Ang): 1341 1 0.481360 -0.114070 -0.037318 1342 2 0.422216 -0.115657 0.014839 1343 3 -0.917298 0.228253 -0.035992 1344---------------------------------------- 1345 Tot -0.013722 -0.001474 -0.058471 1346---------------------------------------- 1347 Max 0.917298 1348 Res 0.384824 sqrt( Sum f_i^2 / 3N ) 1349---------------------------------------- 1350 Max 0.917298 constrained 1351 1352Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -4.24 -1.08 -1.07 0.08 -0.16 1.31 1353(Free)E + p*V (eV/cell) -465.2683 1354Target enthalpy (eV/cell) -465.8130 1355 1356siesta: Stress tensor (static) (eV/Ang**3): 1357 -0.002570 0.000648 -0.000085 1358 0.000648 -0.000301 0.000024 1359 -0.000086 0.000024 -0.000419 1360 1361siesta: Pressure (static): 1.75681028 kBar 1362 1363siesta: Stress tensor (total) (eV/Ang**3): 1364 -0.002647 0.000818 -0.000097 1365 0.000818 -0.000677 0.000047 1366 -0.000099 0.000047 -0.000665 1367 1368siesta: Pressure (total): 2.13032089 kBar 1369 Anneal: Kinetic Energy= 1.0479895318708739E-002 1370 Anneal: Velocity scale factor = 0.99899949949937417 1371 Anneal: Cell scale factor = 1.0000021369592178 1372 1373siesta: Temp_ion = 550.471 K 1374 1375 ==================================== 1376 Begin MD step = 8 1377 ==================================== 1378 1379outcoor: Atomic coordinates (Ang): 1380 0.00144478 -0.00319635 0.00269459 1 1 O 1381 0.73106893 0.63767907 -0.00069953 2 2 H 1382 -0.75401062 0.58466622 -0.04220217 2 3 H 1383 1384outcell: Unit cell vectors (Ang): 1385 8.000502 0.000000 0.000000 1386 0.000000 8.000206 0.000000 1387 0.000000 0.000000 6.400096 1388 1389outcell: Cell vector modules (Ang) : 8.000502 8.000206 6.400096 1390outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1391outcell: Cell volume (Ang**3) : 409.6424 1392<dSpData1D:S at geom step 8 1393 <sparsity:sparsity for geom step 8 1394 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1395 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1396refcount: 1> 1397new_DM -- step: 8 1398Re-using DM from previous geometries... 1399Number of DMs in history: 1 1400 DM extrapolation coefficients: 14011 1.00000 1402New DM after history re-use: 1403<dSpData2D:SpM extrapolated using coords 1404 <sparsity:sparsity for geom step 8 1405 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1406 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1407refcount: 1> 1408No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1409New grid distribution: 1 1410 1 1: 25 1: 13 1: 5 1411 2 1: 25 1: 13 6: 10 1412 3 1: 25 1: 13 11: 15 1413 4 1: 25 1: 13 16: 20 1414 5 1: 25 14: 25 1: 5 1415 6 1: 25 14: 25 6: 10 1416 7 1: 25 14: 25 11: 15 1417 8 1: 25 14: 25 16: 20 1418 1419InitMesh: MESH = 50 x 50 x 40 = 100000 1420InitMesh: (bp) = 25 x 25 x 20 = 12500 1421InitMesh: Mesh cutoff (required, used) = 100.000 107.946 Ry 1422ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1423New grid distribution: 2 1424 1 7: 25 6: 25 1: 6 1425 2 7: 25 1: 5 1: 6 1426 3 7: 25 1: 5 7: 20 1427 4 1: 6 1: 5 7: 20 1428 5 1: 6 6: 25 1: 6 1429 6 1: 6 1: 5 1: 6 1430 7 7: 25 6: 25 7: 20 1431 8 1: 6 6: 25 7: 20 1432New grid distribution: 3 1433 1 1: 9 7: 25 1: 7 1434 2 11: 25 1: 6 1: 8 1435 3 1: 9 7: 25 8: 20 1436 4 11: 25 1: 6 9: 20 1437 5 10: 25 7: 25 1: 7 1438 6 1: 10 1: 6 9: 20 1439 7 10: 25 7: 25 8: 20 1440 8 1: 10 1: 6 1: 8 1441Setting up quadratic distribution... 1442ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1443PhiOnMesh: Number of (b)points on node 0 = 2280 1444PhiOnMesh: nlist on node 0 = 5148 1445 1446 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1447 scf: 1 -465.827807 -465.811389 -465.811389 0.005615 -2.301955 0.065379 1448 scf: 2 -465.810739 -465.811253 -465.811253 0.002570 -2.342238 0.104763 1449 scf: 3 -465.811572 -465.811487 -465.811487 0.001575 -2.317298 0.004273 1450 scf: 4 -465.811490 -465.811489 -465.811489 0.000045 -2.317556 0.002385 1451 scf: 5 -465.811490 -465.811489 -465.811489 0.000074 -2.318013 0.000737 1452 1453SCF Convergence by DM+H criterion 1454max |DM_out - DM_in| : 0.0000738353 1455max |H_out - H_in| (eV) : 0.0007366221 1456SCF cycle converged after 5 iterations 1457 1458Using DM_out to compute the final energy and forces 1459No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1460 1461siesta: E_KS(eV) = -465.8115 1462 1463siesta: Atomic forces (eV/Ang): 1464 1 0.524329 0.041245 -0.048038 1465 2 0.355886 -0.208215 0.019022 1466 3 -0.895751 0.173097 -0.038424 1467---------------------------------------- 1468 Tot -0.015537 0.006127 -0.067440 1469---------------------------------------- 1470 Max 0.895751 1471 Res 0.377581 sqrt( Sum f_i^2 / 3N ) 1472---------------------------------------- 1473 Max 0.895751 constrained 1474 1475Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.98 -0.71 -1.07 0.08 -0.20 1.40 1476(Free)E + p*V (eV/cell) -465.3210 1477Target enthalpy (eV/cell) -465.8115 1478 1479siesta: Stress tensor (static) (eV/Ang**3): 1480 -0.002410 0.000714 -0.000097 1481 0.000713 -0.000073 0.000022 1482 -0.000099 0.000022 -0.000420 1483 1484siesta: Pressure (static): 1.55021226 kBar 1485 1486siesta: Stress tensor (total) (eV/Ang**3): 1487 -0.002481 0.000875 -0.000123 1488 0.000875 -0.000445 0.000048 1489 -0.000125 0.000048 -0.000666 1490 1491siesta: Pressure (total): 1.91858682 kBar 1492 Anneal: Kinetic Energy= 1.0327108434862026E-002 1493 Anneal: Velocity scale factor = 0.99899949949937417 1494 Anneal: Cell scale factor = 1.0000021409663837 1495 1496siesta: Temp_ion = 542.445 K 1497 1498 ==================================== 1499 Begin MD step = 9 1500 ==================================== 1501 1502outcoor: Atomic coordinates (Ang): 1503 0.00168845 -0.00367136 0.00307353 1 1 O 1504 0.72811064 0.64494859 -0.00078079 2 2 H 1505 -0.75493785 0.58486166 -0.04822868 2 3 H 1506 1507outcell: Unit cell vectors (Ang): 1508 8.000566 0.000000 0.000000 1509 0.000000 8.000217 0.000000 1510 0.000000 0.000000 6.400109 1511 1512outcell: Cell vector modules (Ang) : 8.000566 8.000217 6.400109 1513outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1514outcell: Cell volume (Ang**3) : 409.6471 1515<dSpData1D:S at geom step 9 1516 <sparsity:sparsity for geom step 9 1517 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1518 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1519refcount: 1> 1520new_DM -- step: 9 1521Re-using DM from previous geometries... 1522Number of DMs in history: 1 1523 DM extrapolation coefficients: 15241 1.00000 1525New DM after history re-use: 1526<dSpData2D:SpM extrapolated using coords 1527 <sparsity:sparsity for geom step 9 1528 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1529 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1530refcount: 1> 1531No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1532New grid distribution: 1 1533 1 1: 25 1: 13 1: 5 1534 2 1: 25 1: 13 6: 10 1535 3 1: 25 1: 13 11: 15 1536 4 1: 25 1: 13 16: 20 1537 5 1: 25 14: 25 1: 5 1538 6 1: 25 14: 25 6: 10 1539 7 1: 25 14: 25 11: 15 1540 8 1: 25 14: 25 16: 20 1541 1542InitMesh: MESH = 50 x 50 x 40 = 100000 1543InitMesh: (bp) = 25 x 25 x 20 = 12500 1544InitMesh: Mesh cutoff (required, used) = 100.000 107.944 Ry 1545ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1546New grid distribution: 2 1547 1 7: 25 6: 25 1: 6 1548 2 7: 25 1: 5 1: 6 1549 3 7: 25 1: 5 7: 20 1550 4 1: 6 1: 5 7: 20 1551 5 1: 6 6: 25 1: 6 1552 6 1: 6 1: 5 1: 6 1553 7 7: 25 6: 25 7: 20 1554 8 1: 6 6: 25 7: 20 1555New grid distribution: 3 1556 1 1: 9 7: 25 1: 7 1557 2 11: 25 1: 6 1: 8 1558 3 1: 9 7: 25 8: 20 1559 4 11: 25 1: 6 9: 20 1560 5 10: 25 7: 25 1: 7 1561 6 1: 10 1: 6 9: 20 1562 7 10: 25 7: 25 8: 20 1563 8 1: 10 1: 6 1: 8 1564Setting up quadratic distribution... 1565ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1566PhiOnMesh: Number of (b)points on node 0 = 2280 1567PhiOnMesh: nlist on node 0 = 5156 1568 1569 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1570 scf: 1 -465.828664 -465.809706 -465.809706 0.005649 -2.333813 0.068162 1571 scf: 2 -465.808977 -465.809549 -465.809549 0.002690 -2.375733 0.110452 1572 scf: 3 -465.809903 -465.809809 -465.809809 0.001656 -2.349662 0.004100 1573 scf: 4 -465.809811 -465.809810 -465.809810 0.000046 -2.349938 0.002295 1574 scf: 5 -465.809811 -465.809811 -465.809811 0.000076 -2.350431 0.000751 1575 1576SCF Convergence by DM+H criterion 1577max |DM_out - DM_in| : 0.0000757552 1578max |H_out - H_in| (eV) : 0.0007510311 1579SCF cycle converged after 5 iterations 1580 1581Using DM_out to compute the final energy and forces 1582No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1583 1584siesta: E_KS(eV) = -465.8098 1585 1586siesta: Atomic forces (eV/Ang): 1587 1 0.552874 0.207894 -0.061005 1588 2 0.287788 -0.302801 0.023589 1589 3 -0.857294 0.107952 -0.038873 1590---------------------------------------- 1591 Tot -0.016632 0.013045 -0.076289 1592---------------------------------------- 1593 Max 0.857294 1594 Res 0.376504 sqrt( Sum f_i^2 / 3N ) 1595---------------------------------------- 1596 Max 0.857294 constrained 1597 1598Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.66 -0.30 -1.07 0.07 -0.24 1.46 1599(Free)E + p*V (eV/cell) -465.3809 1600Target enthalpy (eV/cell) -465.8098 1601 1602siesta: Stress tensor (static) (eV/Ang**3): 1603 -0.002218 0.000761 -0.000107 1604 0.000760 0.000177 0.000016 1605 -0.000108 0.000016 -0.000420 1606 1607siesta: Pressure (static): 1.31446975 kBar 1608 1609siesta: Stress tensor (total) (eV/Ang**3): 1610 -0.002286 0.000915 -0.000146 1611 0.000914 -0.000188 0.000044 1612 -0.000148 0.000045 -0.000667 1613 1614siesta: Pressure (total): 1.67746924 kBar 1615 Anneal: Kinetic Energy= 1.0161117365229474E-002 1616 Anneal: Velocity scale factor = 0.99899949949937417 1617 Anneal: Cell scale factor = 1.0000021425307277 1618 1619siesta: Temp_ion = 533.726 K 1620 1621 ==================================== 1622 Begin MD step = 10 1623 ==================================== 1624 1625outcoor: Atomic coordinates (Ang): 1626 0.00194487 -0.00414044 0.00345026 1 1 O 1627 0.72526685 0.65208829 -0.00085294 2 2 H 1628 -0.75618770 0.58509714 -0.05425788 2 3 H 1629 1630outcell: Unit cell vectors (Ang): 1631 8.000625 0.000000 0.000000 1632 0.000000 8.000222 0.000000 1633 0.000000 0.000000 6.400123 1634 1635outcell: Cell vector modules (Ang) : 8.000625 8.000222 6.400123 1636outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1637outcell: Cell volume (Ang**3) : 409.6512 1638<dSpData1D:S at geom step 10 1639 <sparsity:sparsity for geom step 10 1640 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1641 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1642refcount: 1> 1643new_DM -- step: 10 1644Re-using DM from previous geometries... 1645Number of DMs in history: 1 1646 DM extrapolation coefficients: 16471 1.00000 1648New DM after history re-use: 1649<dSpData2D:SpM extrapolated using coords 1650 <sparsity:sparsity for geom step 10 1651 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1652 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1653refcount: 1> 1654No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1655New grid distribution: 1 1656 1 1: 25 1: 13 1: 5 1657 2 1: 25 1: 13 6: 10 1658 3 1: 25 1: 13 11: 15 1659 4 1: 25 1: 13 16: 20 1660 5 1: 25 14: 25 1: 5 1661 6 1: 25 14: 25 6: 10 1662 7 1: 25 14: 25 11: 15 1663 8 1: 25 14: 25 16: 20 1664 1665InitMesh: MESH = 50 x 50 x 40 = 100000 1666InitMesh: (bp) = 25 x 25 x 20 = 12500 1667InitMesh: Mesh cutoff (required, used) = 100.000 107.943 Ry 1668ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1669New grid distribution: 2 1670 1 7: 25 6: 25 1: 6 1671 2 7: 25 1: 5 1: 6 1672 3 7: 25 1: 5 7: 20 1673 4 1: 6 1: 5 7: 20 1674 5 1: 6 6: 25 1: 6 1675 6 1: 6 1: 5 1: 6 1676 7 7: 25 6: 25 7: 20 1677 8 1: 6 6: 25 7: 20 1678New grid distribution: 3 1679 1 1: 9 7: 25 1: 7 1680 2 11: 25 1: 6 1: 8 1681 3 1: 9 7: 25 8: 20 1682 4 11: 25 1: 6 9: 20 1683 5 10: 25 7: 25 1: 7 1684 6 1: 10 1: 6 9: 20 1685 7 10: 25 7: 25 8: 20 1686 8 1: 10 1: 6 1: 8 1687Setting up quadratic distribution... 1688ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1689PhiOnMesh: Number of (b)points on node 0 = 2280 1690PhiOnMesh: nlist on node 0 = 5160 1691 1692 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1693 scf: 1 -465.828837 -465.807739 -465.807739 0.005677 -2.365246 0.070173 1694 scf: 2 -465.806944 -465.807564 -465.807564 0.002780 -2.408319 0.114889 1695 scf: 3 -465.807946 -465.807845 -465.807845 0.001718 -2.381421 0.003884 1696 scf: 4 -465.807847 -465.807846 -465.807846 0.000046 -2.381710 0.002178 1697 scf: 5 -465.807848 -465.807847 -465.807847 0.000078 -2.382230 0.000756 1698 1699SCF Convergence by DM+H criterion 1700max |DM_out - DM_in| : 0.0000777459 1701max |H_out - H_in| (eV) : 0.0007557535 1702SCF cycle converged after 5 iterations 1703 1704Using DM_out to compute the final energy and forces 1705No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1706 1707siesta: E_KS(eV) = -465.8078 1708 1709siesta: Atomic forces (eV/Ang): 1710 1 0.566828 0.382563 -0.076419 1711 2 0.219579 -0.397546 0.028402 1712 3 -0.803889 0.034229 -0.037178 1713---------------------------------------- 1714 Tot -0.017481 0.019247 -0.085194 1715---------------------------------------- 1716 Max 0.803889 1717 Res 0.384324 sqrt( Sum f_i^2 / 3N ) 1718---------------------------------------- 1719 Max 0.803889 constrained 1720 1721Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.31 0.14 -1.07 0.06 -0.27 1.50 1722(Free)E + p*V (eV/cell) -465.4462 1723Target enthalpy (eV/cell) -465.8078 1724 1725siesta: Stress tensor (static) (eV/Ang**3): 1726 -0.002001 0.000789 -0.000113 1727 0.000789 0.000442 0.000006 1728 -0.000115 0.000006 -0.000421 1729 1730siesta: Pressure (static): 1.05719649 kBar 1731 1732siesta: Stress tensor (total) (eV/Ang**3): 1733 -0.002069 0.000936 -0.000166 1734 0.000936 0.000088 0.000036 1735 -0.000168 0.000036 -0.000667 1736 1737siesta: Pressure (total): 1.41435743 kBar 1738 Anneal: Kinetic Energy= 9.9758265514424318E-003 1739 Anneal: Velocity scale factor = 0.99899949949937417 1740 Anneal: Cell scale factor = 1.0000021437897386 1741 1742siesta: Temp_ion = 523.994 K 1743 1744 ==================================== 1745 Begin MD step = 11 1746 ==================================== 1747 1748outcoor: Atomic coordinates (Ang): 1749 0.00221433 -0.00459943 0.00382440 1 1 O 1750 0.72251144 0.65906245 -0.00091419 2 2 H 1751 -0.75773922 0.58534460 -0.06028914 2 3 H 1752 1753outcell: Unit cell vectors (Ang): 1754 8.000678 0.000000 0.000000 1755 0.000000 8.000220 0.000000 1756 0.000000 0.000000 6.400137 1757 1758outcell: Cell vector modules (Ang) : 8.000678 8.000220 6.400137 1759outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1760outcell: Cell volume (Ang**3) : 409.6547 1761<dSpData1D:S at geom step 11 1762 <sparsity:sparsity for geom step 11 1763 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1764 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1765refcount: 1> 1766new_DM -- step: 11 1767Re-using DM from previous geometries... 1768Number of DMs in history: 1 1769 DM extrapolation coefficients: 17701 1.00000 1771New DM after history re-use: 1772<dSpData2D:SpM extrapolated using coords 1773 <sparsity:sparsity for geom step 11 1774 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1775 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1776refcount: 1> 1777No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1778New grid distribution: 1 1779 1 1: 25 1: 13 1: 5 1780 2 1: 25 1: 13 6: 10 1781 3 1: 25 1: 13 11: 15 1782 4 1: 25 1: 13 16: 20 1783 5 1: 25 14: 25 1: 5 1784 6 1: 25 14: 25 6: 10 1785 7 1: 25 14: 25 11: 15 1786 8 1: 25 14: 25 16: 20 1787 1788InitMesh: MESH = 50 x 50 x 40 = 100000 1789InitMesh: (bp) = 25 x 25 x 20 = 12500 1790InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry 1791ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1792New grid distribution: 2 1793 1 7: 25 6: 25 1: 6 1794 2 7: 25 1: 5 1: 6 1795 3 7: 25 1: 5 7: 20 1796 4 1: 6 1: 5 7: 20 1797 5 1: 6 6: 25 1: 6 1798 6 1: 6 1: 5 1: 6 1799 7 7: 25 6: 25 7: 20 1800 8 1: 6 6: 25 7: 20 1801New grid distribution: 3 1802 1 1: 9 7: 25 1: 7 1803 2 11: 25 1: 6 1: 8 1804 3 1: 9 7: 25 8: 20 1805 4 11: 25 1: 6 9: 20 1806 5 10: 25 7: 25 1: 7 1807 6 1: 10 1: 6 9: 20 1808 7 10: 25 7: 25 8: 20 1809 8 1: 10 1: 6 1: 8 1810Setting up quadratic distribution... 1811ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1812PhiOnMesh: Number of (b)points on node 0 = 2280 1813PhiOnMesh: nlist on node 0 = 5152 1814 1815 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1816 scf: 1 -465.828229 -465.805433 -465.805433 0.005701 -2.396078 0.071346 1817 scf: 2 -465.804590 -465.805245 -465.805245 0.002835 -2.439781 0.117937 1818 scf: 3 -465.805647 -465.805541 -465.805541 0.001759 -2.412386 0.003633 1819 scf: 4 -465.805543 -465.805542 -465.805542 0.000047 -2.412681 0.002040 1820 scf: 5 -465.805543 -465.805543 -465.805543 0.000080 -2.413219 0.000751 1821 1822SCF Convergence by DM+H criterion 1823max |DM_out - DM_in| : 0.0000798060 1824max |H_out - H_in| (eV) : 0.0007507479 1825SCF cycle converged after 5 iterations 1826 1827Using DM_out to compute the final energy and forces 1828No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1829 1830siesta: E_KS(eV) = -465.8055 1831 1832siesta: Atomic forces (eV/Ang): 1833 1 0.566116 0.561853 -0.093952 1834 2 0.152503 -0.490944 0.033463 1835 3 -0.737006 -0.046536 -0.033163 1836---------------------------------------- 1837 Tot -0.018386 0.024373 -0.093652 1838---------------------------------------- 1839 Max 0.737006 1840 Res 0.402332 sqrt( Sum f_i^2 / 3N ) 1841---------------------------------------- 1842 Max 0.737006 constrained 1843 1844Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.93 0.61 -1.07 0.04 -0.29 1.51 1845(Free)E + p*V (eV/cell) -465.5165 1846Target enthalpy (eV/cell) -465.8055 1847 1848siesta: Stress tensor (static) (eV/Ang**3): 1849 -0.001758 0.000799 -0.000116 1850 0.000799 0.000718 -0.000007 1851 -0.000118 -0.000007 -0.000420 1852 1853siesta: Pressure (static): 0.77981758 kBar 1854 1855siesta: Stress tensor (total) (eV/Ang**3): 1856 -0.001827 0.000940 -0.000181 1857 0.000940 0.000378 0.000023 1858 -0.000183 0.000023 -0.000667 1859 1860siesta: Pressure (total): 1.13046228 kBar 1861 Anneal: Kinetic Energy= 9.7662488942559193E-003 1862 Anneal: Velocity scale factor = 0.99899949949937417 1863 Anneal: Cell scale factor = 1.0000021425948327 1864 1865siesta: Temp_ion = 512.985 K 1866 1867 ==================================== 1868 Begin MD step = 12 1869 ==================================== 1870 1871outcoor: Atomic coordinates (Ang): 1872 0.00249680 -0.00504406 0.00419555 1 1 O 1873 0.71981876 0.66583596 -0.00096264 2 2 H 1874 -0.75956641 0.58557337 -0.06632093 2 3 H 1875 1876outcell: Unit cell vectors (Ang): 1877 8.000725 0.000000 0.000000 1878 0.000000 8.000209 0.000000 1879 0.000000 0.000000 6.400151 1880 1881outcell: Cell vector modules (Ang) : 8.000725 8.000209 6.400151 1882outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1883outcell: Cell volume (Ang**3) : 409.6575 1884<dSpData1D:S at geom step 12 1885 <sparsity:sparsity for geom step 12 1886 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 1887 <dData1D:(new from dSpData1D) n=69, refcount: 1> 1888refcount: 1> 1889new_DM -- step: 12 1890Re-using DM from previous geometries... 1891Number of DMs in history: 1 1892 DM extrapolation coefficients: 18931 1.00000 1894New DM after history re-use: 1895<dSpData2D:SpM extrapolated using coords 1896 <sparsity:sparsity for geom step 12 1897 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1898 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1899refcount: 1> 1900No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1901New grid distribution: 1 1902 1 1: 25 1: 13 1: 5 1903 2 1: 25 1: 13 6: 10 1904 3 1: 25 1: 13 11: 15 1905 4 1: 25 1: 13 16: 20 1906 5 1: 25 14: 25 1: 5 1907 6 1: 25 14: 25 6: 10 1908 7 1: 25 14: 25 11: 15 1909 8 1: 25 14: 25 16: 20 1910 1911InitMesh: MESH = 50 x 50 x 40 = 100000 1912InitMesh: (bp) = 25 x 25 x 20 = 12500 1913InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry 1914ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 1915New grid distribution: 2 1916 1 7: 25 6: 25 1: 6 1917 2 7: 25 1: 5 1: 6 1918 3 7: 25 1: 5 7: 20 1919 4 1: 6 1: 5 7: 20 1920 5 1: 6 6: 25 1: 6 1921 6 1: 6 1: 5 1: 6 1922 7 7: 25 6: 25 7: 20 1923 8 1: 6 6: 25 7: 20 1924New grid distribution: 3 1925 1 1: 9 7: 25 1: 7 1926 2 11: 25 1: 6 1: 8 1927 3 1: 9 7: 25 8: 20 1928 4 11: 25 1: 6 9: 20 1929 5 10: 25 7: 25 1: 7 1930 6 1: 10 1: 6 9: 20 1931 7 10: 25 7: 25 8: 20 1932 8 1: 10 1: 6 1: 8 1933Setting up quadratic distribution... 1934ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 1935PhiOnMesh: Number of (b)points on node 0 = 2280 1936PhiOnMesh: nlist on node 0 = 5166 1937 1938 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1939 scf: 1 -465.826759 -465.802739 -465.802739 0.005718 -2.426116 0.071640 1940 scf: 2 -465.801868 -465.802543 -465.802543 0.002854 -2.469909 0.119493 1941 scf: 3 -465.802955 -465.802846 -465.802846 0.001778 -2.442364 0.003356 1942 scf: 4 -465.802848 -465.802847 -465.802847 0.000047 -2.442659 0.001886 1943 scf: 5 -465.802849 -465.802848 -465.802848 0.000082 -2.443206 0.000736 1944 1945SCF Convergence by DM+H criterion 1946max |DM_out - DM_in| : 0.0000819282 1947max |H_out - H_in| (eV) : 0.0007361624 1948SCF cycle converged after 5 iterations 1949 1950Using DM_out to compute the final energy and forces 1951No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1952 1953siesta: E_KS(eV) = -465.8028 1954 1955siesta: Atomic forces (eV/Ang): 1956 1 0.551541 0.742240 -0.113585 1957 2 0.088376 -0.581289 0.038643 1958 3 -0.659127 -0.132776 -0.026834 1959---------------------------------------- 1960 Tot -0.019210 0.028175 -0.101776 1961---------------------------------------- 1962 Max 0.742240 1963 Res 0.430506 sqrt( Sum f_i^2 / 3N ) 1964---------------------------------------- 1965 Max 0.742240 constrained 1966 1967Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.52 1.08 -1.07 0.01 -0.31 1.48 1968(Free)E + p*V (eV/cell) -465.5894 1969Target enthalpy (eV/cell) -465.8028 1970 1971siesta: Stress tensor (static) (eV/Ang**3): 1972 -0.001500 0.000790 -0.000116 1973 0.000790 0.000998 -0.000024 1974 -0.000118 -0.000024 -0.000419 1975 1976siesta: Pressure (static): 0.49162441 kBar 1977 1978siesta: Stress tensor (total) (eV/Ang**3): 1979 -0.001573 0.000925 -0.000192 1980 0.000925 0.000676 0.000005 1981 -0.000194 0.000005 -0.000666 1982 1983siesta: Pressure (total): 0.83489992 kBar 1984 Anneal: Kinetic Energy= 9.5290603453318835E-003 1985 Anneal: Velocity scale factor = 0.99899949949937417 1986 Anneal: Cell scale factor = 1.0000021377427446 1987 1988siesta: Temp_ion = 500.527 K 1989 1990 ==================================== 1991 Begin MD step = 13 1992 ==================================== 1993 1994outcoor: Atomic coordinates (Ang): 1995 0.00279190 -0.00547003 0.00456324 1 1 O 1996 0.71716436 0.67237496 -0.00099634 2 2 H 1997 -0.76163915 0.58575080 -0.07235084 2 3 H 1998 1999outcell: Unit cell vectors (Ang): 2000 8.000765 0.000000 0.000000 2001 0.000000 8.000192 0.000000 2002 0.000000 0.000000 6.400164 2003 2004outcell: Cell vector modules (Ang) : 8.000765 8.000192 6.400164 2005outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2006outcell: Cell volume (Ang**3) : 409.6595 2007<dSpData1D:S at geom step 13 2008 <sparsity:sparsity for geom step 13 2009 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2010 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2011refcount: 1> 2012new_DM -- step: 13 2013Re-using DM from previous geometries... 2014Number of DMs in history: 1 2015 DM extrapolation coefficients: 20161 1.00000 2017New DM after history re-use: 2018<dSpData2D:SpM extrapolated using coords 2019 <sparsity:sparsity for geom step 13 2020 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2021 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2022refcount: 1> 2023No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2024New grid distribution: 1 2025 1 1: 25 1: 13 1: 5 2026 2 1: 25 1: 13 6: 10 2027 3 1: 25 1: 13 11: 15 2028 4 1: 25 1: 13 16: 20 2029 5 1: 25 14: 25 1: 5 2030 6 1: 25 14: 25 6: 10 2031 7 1: 25 14: 25 11: 15 2032 8 1: 25 14: 25 16: 20 2033 2034InitMesh: MESH = 50 x 50 x 40 = 100000 2035InitMesh: (bp) = 25 x 25 x 20 = 12500 2036InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry 2037ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2038New grid distribution: 2 2039 1 7: 25 6: 25 1: 6 2040 2 7: 25 1: 5 1: 6 2041 3 7: 25 1: 5 7: 20 2042 4 1: 6 1: 5 7: 20 2043 5 1: 6 6: 25 1: 6 2044 6 1: 6 1: 5 1: 6 2045 7 7: 25 6: 25 7: 20 2046 8 1: 6 6: 25 7: 20 2047New grid distribution: 3 2048 1 10: 25 7: 25 1: 8 2049 2 1: 9 7: 25 1: 7 2050 3 11: 25 1: 6 9: 20 2051 4 11: 25 1: 6 1: 8 2052 5 1: 10 1: 6 9: 20 2053 6 1: 10 1: 6 1: 8 2054 7 10: 25 7: 25 9: 20 2055 8 1: 9 7: 25 8: 20 2056Setting up quadratic distribution... 2057ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2058PhiOnMesh: Number of (b)points on node 0 = 2280 2059PhiOnMesh: nlist on node 0 = 5158 2060 2061 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2062 scf: 1 -465.824388 -465.799637 -465.799637 0.005730 -2.455173 0.071030 2063 scf: 2 -465.798761 -465.799437 -465.799437 0.002836 -2.498504 0.119486 2064 scf: 3 -465.799850 -465.799741 -465.799741 0.001773 -2.471162 0.003062 2065 scf: 4 -465.799743 -465.799742 -465.799742 0.000048 -2.471453 0.001722 2066 scf: 5 -465.799743 -465.799743 -465.799743 0.000084 -2.471999 0.000713 2067 2068SCF Convergence by DM+H criterion 2069max |DM_out - DM_in| : 0.0000841019 2070max |H_out - H_in| (eV) : 0.0007125184 2071SCF cycle converged after 5 iterations 2072 2073Using DM_out to compute the final energy and forces 2074No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2075 2076siesta: E_KS(eV) = -465.7997 2077 2078siesta: Atomic forces (eV/Ang): 2079 1 0.525004 0.921504 -0.135169 2080 2 0.028352 -0.667074 0.043909 2081 3 -0.572733 -0.222617 -0.018279 2082---------------------------------------- 2083 Tot -0.019377 0.031813 -0.109539 2084---------------------------------------- 2085 Max 0.921504 2086 Res 0.467702 sqrt( Sum f_i^2 / 3N ) 2087---------------------------------------- 2088 Max 0.921504 constrained 2089 2090Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.10 1.57 -1.06 -0.03 -0.32 1.43 2091(Free)E + p*V (eV/cell) -465.6638 2092Target enthalpy (eV/cell) -465.7997 2093 2094siesta: Stress tensor (static) (eV/Ang**3): 2095 -0.001232 0.000766 -0.000111 2096 0.000766 0.001281 -0.000044 2097 -0.000113 -0.000044 -0.000417 2098 2099siesta: Pressure (static): 0.19676631 kBar 2100 2101siesta: Stress tensor (total) (eV/Ang**3): 2102 -0.001310 0.000895 -0.000197 2103 0.000895 0.000978 -0.000018 2104 -0.000199 -0.000018 -0.000663 2105 2106siesta: Pressure (total): 0.53170287 kBar 2107 Anneal: Kinetic Energy= 9.2631540930009446E-003 2108 Anneal: Velocity scale factor = 0.99899949949937417 2109 Anneal: Cell scale factor = 1.0000021299712520 2110 2111siesta: Temp_ion = 486.560 K 2112 2113 ==================================== 2114 Begin MD step = 14 2115 ==================================== 2116 2117outcoor: Atomic coordinates (Ang): 2118 0.00309897 -0.00587310 0.00492696 1 1 O 2119 0.71452540 0.67864736 -0.00101333 2 2 H 2120 -0.76392420 0.58584293 -0.07837564 2 3 H 2121 2122outcell: Unit cell vectors (Ang): 2123 8.000799 0.000000 0.000000 2124 0.000000 8.000166 0.000000 2125 0.000000 0.000000 6.400178 2126 2127outcell: Cell vector modules (Ang) : 8.000799 8.000166 6.400178 2128outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2129outcell: Cell volume (Ang**3) : 409.6608 2130<dSpData1D:S at geom step 14 2131 <sparsity:sparsity for geom step 14 2132 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2133 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2134refcount: 1> 2135new_DM -- step: 14 2136Re-using DM from previous geometries... 2137Number of DMs in history: 1 2138 DM extrapolation coefficients: 21391 1.00000 2140New DM after history re-use: 2141<dSpData2D:SpM extrapolated using coords 2142 <sparsity:sparsity for geom step 14 2143 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2144 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2145refcount: 1> 2146No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2147New grid distribution: 1 2148 1 1: 25 1: 13 1: 5 2149 2 1: 25 1: 13 6: 10 2150 3 1: 25 1: 13 11: 15 2151 4 1: 25 1: 13 16: 20 2152 5 1: 25 14: 25 1: 5 2153 6 1: 25 14: 25 6: 10 2154 7 1: 25 14: 25 11: 15 2155 8 1: 25 14: 25 16: 20 2156 2157InitMesh: MESH = 50 x 50 x 40 = 100000 2158InitMesh: (bp) = 25 x 25 x 20 = 12500 2159InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry 2160ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2161New grid distribution: 2 2162 1 7: 25 6: 25 1: 6 2163 2 7: 25 1: 5 1: 6 2164 3 7: 25 1: 5 7: 20 2165 4 1: 6 1: 5 7: 20 2166 5 1: 6 6: 25 1: 6 2167 6 1: 6 1: 5 1: 6 2168 7 7: 25 6: 25 7: 20 2169 8 1: 6 6: 25 7: 20 2170New grid distribution: 3 2171 1 10: 25 7: 25 1: 8 2172 2 1: 9 7: 25 1: 7 2173 3 11: 25 1: 6 9: 20 2174 4 11: 25 1: 6 1: 8 2175 5 1: 10 1: 6 9: 20 2176 6 1: 10 1: 6 1: 8 2177 7 10: 25 7: 25 9: 20 2178 8 1: 9 7: 25 8: 20 2179Setting up quadratic distribution... 2180ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2181PhiOnMesh: Number of (b)points on node 0 = 2280 2182PhiOnMesh: nlist on node 0 = 5154 2183 2184 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2185 scf: 1 -465.821136 -465.796152 -465.796152 0.005735 -2.483055 0.069505 2186 scf: 2 -465.795295 -465.795955 -465.795955 0.002779 -2.525368 0.117865 2187 scf: 3 -465.796356 -465.796251 -465.796251 0.001744 -2.498589 0.002933 2188 scf: 4 -465.796253 -465.796252 -465.796252 0.000049 -2.498869 0.001701 2189 scf: 5 -465.796253 -465.796253 -465.796253 0.000086 -2.499405 0.000681 2190 2191SCF Convergence by DM+H criterion 2192max |DM_out - DM_in| : 0.0000862421 2193max |H_out - H_in| (eV) : 0.0006806901 2194SCF cycle converged after 5 iterations 2195 2196Using DM_out to compute the final energy and forces 2197No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2198 2199siesta: E_KS(eV) = -465.7963 2200 2201siesta: Atomic forces (eV/Ang): 2202 1 0.486096 1.095622 -0.158787 2203 2 -0.026327 -0.747002 0.049211 2204 3 -0.479686 -0.314380 -0.007501 2205---------------------------------------- 2206 Tot -0.019917 0.034240 -0.117077 2207---------------------------------------- 2208 Max 1.095622 2209 Res 0.511208 sqrt( Sum f_i^2 / 3N ) 2210---------------------------------------- 2211 Max 1.095622 constrained 2212 2213Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.68 2.05 -1.06 -0.07 -0.32 1.36 2214(Free)E + p*V (eV/cell) -465.7376 2215Target enthalpy (eV/cell) -465.7963 2216 2217siesta: Stress tensor (static) (eV/Ang**3): 2218 -0.000963 0.000724 -0.000101 2219 0.000724 0.001557 -0.000067 2220 -0.000103 -0.000067 -0.000414 2221 2222siesta: Pressure (static): -0.09610725 kBar 2223 2224siesta: Stress tensor (total) (eV/Ang**3): 2225 -0.001048 0.000847 -0.000197 2226 0.000847 0.001278 -0.000046 2227 -0.000198 -0.000046 -0.000660 2228 2229siesta: Pressure (total): 0.22948167 kBar 2230 Anneal: Kinetic Energy= 8.9698013969721994E-003 2231 Anneal: Velocity scale factor = 0.99899949949937417 2232 Anneal: Cell scale factor = 1.0000021169088718 2233 2234siesta: Temp_ion = 471.151 K 2235 2236 ==================================== 2237 Begin MD step = 15 2238 ==================================== 2239 2240outcoor: Atomic coordinates (Ang): 2241 0.00341706 -0.00624914 0.00528616 1 1 O 2242 0.71188113 0.68462339 -0.00101164 2 2 H 2243 -0.76638585 0.58581516 -0.08439125 2 3 H 2244 2245outcell: Unit cell vectors (Ang): 2246 8.000826 0.000000 0.000000 2247 0.000000 8.000133 0.000000 2248 0.000000 0.000000 6.400191 2249 2250outcell: Cell vector modules (Ang) : 8.000826 8.000133 6.400191 2251outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2252outcell: Cell volume (Ang**3) : 409.6613 2253<dSpData1D:S at geom step 15 2254 <sparsity:sparsity for geom step 15 2255 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2256 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2257refcount: 1> 2258new_DM -- step: 15 2259Re-using DM from previous geometries... 2260Number of DMs in history: 1 2261 DM extrapolation coefficients: 22621 1.00000 2263New DM after history re-use: 2264<dSpData2D:SpM extrapolated using coords 2265 <sparsity:sparsity for geom step 15 2266 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2267 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2268refcount: 1> 2269No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2270New grid distribution: 1 2271 1 1: 25 1: 13 1: 5 2272 2 1: 25 1: 13 6: 10 2273 3 1: 25 1: 13 11: 15 2274 4 1: 25 1: 13 16: 20 2275 5 1: 25 14: 25 1: 5 2276 6 1: 25 14: 25 6: 10 2277 7 1: 25 14: 25 11: 15 2278 8 1: 25 14: 25 16: 20 2279 2280InitMesh: MESH = 50 x 50 x 40 = 100000 2281InitMesh: (bp) = 25 x 25 x 20 = 12500 2282InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry 2283ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2284New grid distribution: 2 2285 1 7: 25 6: 25 1: 6 2286 2 7: 25 1: 5 1: 6 2287 3 7: 25 1: 5 7: 20 2288 4 1: 6 1: 5 7: 20 2289 5 1: 6 6: 25 1: 6 2290 6 1: 6 1: 5 1: 6 2291 7 7: 25 6: 25 7: 20 2292 8 1: 6 6: 25 7: 20 2293New grid distribution: 3 2294 1 10: 25 7: 25 1: 8 2295 2 1: 9 7: 25 1: 7 2296 3 11: 25 1: 6 1: 12 2297 4 11: 25 1: 6 13: 20 2298 5 1: 10 1: 6 9: 20 2299 6 1: 10 1: 6 1: 8 2300 7 10: 25 7: 25 9: 20 2301 8 1: 9 7: 25 8: 20 2302Setting up quadratic distribution... 2303ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2304PhiOnMesh: Number of (b)points on node 0 = 2280 2305PhiOnMesh: nlist on node 0 = 5153 2306 2307 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2308 scf: 1 -465.817070 -465.792346 -465.792346 0.005733 -2.509564 0.067072 2309 scf: 2 -465.791528 -465.792153 -465.792153 0.002682 -2.550318 0.114605 2310 scf: 3 -465.792538 -465.792439 -465.792439 0.001689 -2.524455 0.002885 2311 scf: 4 -465.792441 -465.792440 -465.792440 0.000049 -2.524721 0.001710 2312 scf: 5 -465.792441 -465.792441 -465.792441 0.000088 -2.525238 0.000642 2313 2314SCF Convergence by DM+H criterion 2315max |DM_out - DM_in| : 0.0000882922 2316max |H_out - H_in| (eV) : 0.0006417773 2317SCF cycle converged after 5 iterations 2318 2319Using DM_out to compute the final energy and forces 2320No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2321 2322siesta: E_KS(eV) = -465.7924 2323 2324siesta: Atomic forces (eV/Ang): 2325 1 0.436690 1.262222 -0.184252 2326 2 -0.074724 -0.819790 0.054482 2327 3 -0.382651 -0.406276 0.005085 2328---------------------------------------- 2329 Tot -0.020686 0.036156 -0.124685 2330---------------------------------------- 2331 Max 1.262222 2332 Res 0.558765 sqrt( Sum f_i^2 / 3N ) 2333---------------------------------------- 2334 Max 1.262222 constrained 2335 2336Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.26 2.51 -1.05 -0.12 -0.31 1.25 2337(Free)E + p*V (eV/cell) -465.8094 2338Target enthalpy (eV/cell) -465.7924 2339 2340siesta: Stress tensor (static) (eV/Ang**3): 2341 -0.000698 0.000666 -0.000089 2342 0.000666 0.001823 -0.000094 2343 -0.000090 -0.000094 -0.000411 2344 2345siesta: Pressure (static): -0.38149370 kBar 2346 2347siesta: Stress tensor (total) (eV/Ang**3): 2348 -0.000789 0.000782 -0.000191 2349 0.000782 0.001568 -0.000078 2350 -0.000193 -0.000078 -0.000655 2351 2352siesta: Pressure (total): -0.06621643 kBar 2353 Anneal: Kinetic Energy= 8.6527564715973716E-003 2354 Anneal: Velocity scale factor = 0.99899949949937417 2355 Anneal: Cell scale factor = 1.0000021018134564 2356 2357siesta: Temp_ion = 454.498 K 2358 2359 ==================================== 2360 Begin MD step = 16 2361 ==================================== 2362 2363outcoor: Atomic coordinates (Ang): 2364 0.00374495 -0.00659423 0.00564023 1 1 O 2365 0.70921322 0.69027608 -0.00098931 2 2 H 2366 -0.76898697 0.58563292 -0.09039292 2 3 H 2367 2368outcell: Unit cell vectors (Ang): 2369 8.000846 0.000000 0.000000 2370 0.000000 8.000092 0.000000 2371 0.000000 0.000000 6.400205 2372 2373outcell: Cell vector modules (Ang) : 8.000846 8.000092 6.400205 2374outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2375outcell: Cell volume (Ang**3) : 409.6612 2376<dSpData1D:S at geom step 16 2377 <sparsity:sparsity for geom step 16 2378 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2379 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2380refcount: 1> 2381new_DM -- step: 16 2382Re-using DM from previous geometries... 2383Number of DMs in history: 1 2384 DM extrapolation coefficients: 23851 1.00000 2386New DM after history re-use: 2387<dSpData2D:SpM extrapolated using coords 2388 <sparsity:sparsity for geom step 16 2389 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2390 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2391refcount: 1> 2392No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2393New grid distribution: 1 2394 1 1: 25 1: 13 1: 5 2395 2 1: 25 1: 13 6: 10 2396 3 1: 25 1: 13 11: 15 2397 4 1: 25 1: 13 16: 20 2398 5 1: 25 14: 25 1: 5 2399 6 1: 25 14: 25 6: 10 2400 7 1: 25 14: 25 11: 15 2401 8 1: 25 14: 25 16: 20 2402 2403InitMesh: MESH = 50 x 50 x 40 = 100000 2404InitMesh: (bp) = 25 x 25 x 20 = 12500 2405InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry 2406ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2407New grid distribution: 2 2408 1 7: 25 6: 25 1: 6 2409 2 7: 25 1: 5 1: 6 2410 3 7: 25 1: 5 7: 20 2411 4 1: 6 1: 5 7: 20 2412 5 1: 6 6: 25 1: 6 2413 6 1: 6 1: 5 1: 6 2414 7 7: 25 6: 25 7: 20 2415 8 1: 6 6: 25 7: 20 2416New grid distribution: 3 2417 1 10: 25 7: 25 1: 9 2418 2 1: 9 7: 25 1: 7 2419 3 11: 25 1: 6 1: 12 2420 4 11: 25 1: 6 13: 20 2421 5 1: 10 1: 6 9: 20 2422 6 1: 10 1: 6 1: 8 2423 7 10: 25 7: 25 10: 20 2424 8 1: 9 7: 25 8: 20 2425Setting up quadratic distribution... 2426ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2427PhiOnMesh: Number of (b)points on node 0 = 2280 2428PhiOnMesh: nlist on node 0 = 5150 2429 2430 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2431 scf: 1 -465.812266 -465.788280 -465.788280 0.005726 -2.534497 0.063753 2432 scf: 2 -465.787532 -465.788107 -465.788107 0.002548 -2.573165 0.109709 2433 scf: 3 -465.788455 -465.788364 -465.788364 0.001610 -2.548565 0.002834 2434 scf: 4 -465.788366 -465.788365 -465.788365 0.000050 -2.548812 0.001716 2435 scf: 5 -465.788366 -465.788366 -465.788366 0.000090 -2.549302 0.000597 2436 2437SCF Convergence by DM+H criterion 2438max |DM_out - DM_in| : 0.0000901830 2439max |H_out - H_in| (eV) : 0.0005974357 2440SCF cycle converged after 5 iterations 2441 2442Using DM_out to compute the final energy and forces 2443No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2444 2445siesta: E_KS(eV) = -465.7884 2446 2447siesta: Atomic forces (eV/Ang): 2448 1 0.378639 1.418337 -0.210797 2449 2 -0.116134 -0.884468 0.059673 2450 3 -0.283842 -0.496691 0.019275 2451---------------------------------------- 2452 Tot -0.021336 0.037177 -0.131850 2453---------------------------------------- 2454 Max 1.418337 2455 Res 0.607952 sqrt( Sum f_i^2 / 3N ) 2456---------------------------------------- 2457 Max 1.418337 constrained 2458 2459Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.86 2.96 -1.04 -0.18 -0.29 1.13 2460(Free)E + p*V (eV/cell) -465.8778 2461Target enthalpy (eV/cell) -465.7884 2462 2463siesta: Stress tensor (static) (eV/Ang**3): 2464 -0.000442 0.000596 -0.000073 2465 0.000596 0.002074 -0.000122 2466 -0.000074 -0.000122 -0.000407 2467 2468siesta: Pressure (static): -0.65390244 kBar 2469 2470siesta: Stress tensor (total) (eV/Ang**3): 2471 -0.000539 0.000705 -0.000182 2472 0.000705 0.001844 -0.000113 2473 -0.000183 -0.000113 -0.000651 2474 2475siesta: Pressure (total): -0.34976896 kBar 2476 Anneal: Kinetic Energy= 8.3182027924379089E-003 2477 Anneal: Velocity scale factor = 0.99899949949937417 2478 Anneal: Cell scale factor = 1.0000020848728708 2479 2480siesta: Temp_ion = 436.925 K 2481 2482 ==================================== 2483 Begin MD step = 17 2484 ==================================== 2485 2486outcoor: Atomic coordinates (Ang): 2487 0.00408125 -0.00690468 0.00598855 1 1 O 2488 0.70650607 0.69558158 -0.00094440 2 2 H 2489 -0.77168987 0.58526228 -0.09637530 2 3 H 2490 2491outcell: Unit cell vectors (Ang): 2492 8.000860 0.000000 0.000000 2493 0.000000 8.000044 0.000000 2494 0.000000 0.000000 6.400218 2495 2496outcell: Cell vector modules (Ang) : 8.000860 8.000044 6.400218 2497outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2498outcell: Cell volume (Ang**3) : 409.6603 2499<dSpData1D:S at geom step 17 2500 <sparsity:sparsity for geom step 17 2501 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2502 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2503refcount: 1> 2504new_DM -- step: 17 2505Re-using DM from previous geometries... 2506Number of DMs in history: 1 2507 DM extrapolation coefficients: 25081 1.00000 2509New DM after history re-use: 2510<dSpData2D:SpM extrapolated using coords 2511 <sparsity:sparsity for geom step 17 2512 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2513 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2514refcount: 1> 2515No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2516New grid distribution: 1 2517 1 1: 25 1: 13 1: 5 2518 2 1: 25 1: 13 6: 10 2519 3 1: 25 1: 13 11: 15 2520 4 1: 25 1: 13 16: 20 2521 5 1: 25 14: 25 1: 5 2522 6 1: 25 14: 25 6: 10 2523 7 1: 25 14: 25 11: 15 2524 8 1: 25 14: 25 16: 20 2525 2526InitMesh: MESH = 50 x 50 x 40 = 100000 2527InitMesh: (bp) = 25 x 25 x 20 = 12500 2528InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry 2529ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2530New grid distribution: 2 2531 1 7: 25 6: 25 1: 6 2532 2 7: 25 1: 5 1: 6 2533 3 7: 25 1: 5 7: 20 2534 4 1: 6 1: 5 7: 20 2535 5 1: 6 6: 25 1: 6 2536 6 1: 6 1: 5 1: 6 2537 7 7: 25 6: 25 7: 20 2538 8 1: 6 6: 25 7: 20 2539New grid distribution: 3 2540 1 10: 25 7: 25 1: 9 2541 2 1: 9 7: 25 1: 7 2542 3 11: 25 1: 6 1: 12 2543 4 11: 25 1: 6 13: 20 2544 5 1: 10 1: 6 9: 20 2545 6 1: 10 1: 6 1: 8 2546 7 10: 25 7: 25 10: 20 2547 8 1: 9 7: 25 8: 20 2548Setting up quadratic distribution... 2549ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2550PhiOnMesh: Number of (b)points on node 0 = 2280 2551PhiOnMesh: nlist on node 0 = 5157 2552 2553 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2554 scf: 1 -465.806868 -465.784072 -465.784072 0.005712 -2.557661 0.059587 2555 scf: 2 -465.783408 -465.783918 -465.783918 0.002376 -2.593745 0.103229 2556 scf: 3 -465.784226 -465.784146 -465.784146 0.001506 -2.570739 0.002780 2557 scf: 4 -465.784148 -465.784147 -465.784147 0.000050 -2.570964 0.001719 2558 scf: 5 -465.784148 -465.784147 -465.784147 0.000092 -2.571418 0.000549 2559 2560SCF Convergence by DM+H criterion 2561max |DM_out - DM_in| : 0.0000918332 2562max |H_out - H_in| (eV) : 0.0005491067 2563SCF cycle converged after 5 iterations 2564 2565Using DM_out to compute the final energy and forces 2566No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2567 2568siesta: E_KS(eV) = -465.7841 2569 2570siesta: Atomic forces (eV/Ang): 2571 1 0.313458 1.562438 -0.238367 2572 2 -0.150085 -0.940192 0.064761 2573 3 -0.185436 -0.584052 0.034653 2574---------------------------------------- 2575 Tot -0.022063 0.038194 -0.138954 2576---------------------------------------- 2577 Max 1.562438 2578 Res 0.656901 sqrt( Sum f_i^2 / 3N ) 2579---------------------------------------- 2580 Max 1.562438 constrained 2581 2582Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.48 3.37 -1.03 -0.24 -0.27 0.99 2583(Free)E + p*V (eV/cell) -465.9421 2584Target enthalpy (eV/cell) -465.7841 2585 2586siesta: Stress tensor (static) (eV/Ang**3): 2587 -0.000200 0.000515 -0.000055 2588 0.000515 0.002306 -0.000152 2589 -0.000056 -0.000152 -0.000402 2590 2591siesta: Pressure (static): -0.91011910 kBar 2592 2593siesta: Stress tensor (total) (eV/Ang**3): 2594 -0.000302 0.000615 -0.000167 2595 0.000615 0.002103 -0.000152 2596 -0.000169 -0.000152 -0.000644 2597 2598siesta: Pressure (total): -0.61774428 kBar 2599 Anneal: Kinetic Energy= 7.9743537019221003E-003 2600 Anneal: Velocity scale factor = 0.99899949949937417 2601 Anneal: Cell scale factor = 1.0000020624789330 2602 2603siesta: Temp_ion = 418.864 K 2604 2605 ==================================== 2606 Begin MD step = 18 2607 ==================================== 2608 2609outcoor: Atomic coordinates (Ang): 2610 0.00442437 -0.00717712 0.00633048 1 1 O 2611 0.70374691 0.70051949 -0.00087505 2 2 H 2612 -0.77445706 0.58467055 -0.10233260 2 3 H 2613 2614outcell: Unit cell vectors (Ang): 2615 8.000868 0.000000 0.000000 2616 0.000000 7.999989 0.000000 2617 0.000000 0.000000 6.400231 2618 2619outcell: Cell vector modules (Ang) : 8.000868 7.999989 6.400231 2620outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2621outcell: Cell volume (Ang**3) : 409.6587 2622<dSpData1D:S at geom step 18 2623 <sparsity:sparsity for geom step 18 2624 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2625 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2626refcount: 1> 2627new_DM -- step: 18 2628Re-using DM from previous geometries... 2629Number of DMs in history: 1 2630 DM extrapolation coefficients: 26311 1.00000 2632New DM after history re-use: 2633<dSpData2D:SpM extrapolated using coords 2634 <sparsity:sparsity for geom step 18 2635 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2636 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2637refcount: 1> 2638No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2639New grid distribution: 1 2640 1 1: 25 1: 13 1: 5 2641 2 1: 25 1: 13 6: 10 2642 3 1: 25 1: 13 11: 15 2643 4 1: 25 1: 13 16: 20 2644 5 1: 25 14: 25 1: 5 2645 6 1: 25 14: 25 6: 10 2646 7 1: 25 14: 25 11: 15 2647 8 1: 25 14: 25 16: 20 2648 2649InitMesh: MESH = 50 x 50 x 40 = 100000 2650InitMesh: (bp) = 25 x 25 x 20 = 12500 2651InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry 2652ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2653New grid distribution: 2 2654 1 7: 25 6: 25 1: 6 2655 2 7: 25 1: 5 1: 6 2656 3 7: 25 1: 5 7: 20 2657 4 1: 6 1: 5 7: 20 2658 5 1: 6 6: 25 1: 6 2659 6 1: 6 1: 5 1: 6 2660 7 7: 25 6: 25 7: 20 2661 8 1: 6 6: 25 7: 20 2662New grid distribution: 3 2663 1 1: 9 7: 25 1: 7 2664 2 11: 25 1: 6 1: 12 2665 3 10: 25 7: 25 11: 20 2666 4 11: 25 1: 6 13: 20 2667 5 10: 25 7: 25 1: 10 2668 6 1: 10 1: 6 9: 20 2669 7 1: 9 7: 25 8: 20 2670 8 1: 10 1: 6 1: 8 2671Setting up quadratic distribution... 2672ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2673PhiOnMesh: Number of (b)points on node 0 = 2280 2674PhiOnMesh: nlist on node 0 = 5152 2675 2676 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2677 scf: 1 -465.801025 -465.779839 -465.779839 0.005692 -2.578865 0.054620 2678 scf: 2 -465.779273 -465.779707 -465.779707 0.002169 -2.611898 0.095217 2679 scf: 3 -465.779970 -465.779902 -465.779902 0.001380 -2.590799 0.002723 2680 scf: 4 -465.779903 -465.779903 -465.779903 0.000050 -2.590998 0.001719 2681 scf: 5 -465.779904 -465.779903 -465.779903 0.000093 -2.591408 0.000499 2682 2683SCF Convergence by DM+H criterion 2684max |DM_out - DM_in| : 0.0000931303 2685max |H_out - H_in| (eV) : 0.0004986932 2686SCF cycle converged after 5 iterations 2687 2688Using DM_out to compute the final energy and forces 2689No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2690 2691siesta: E_KS(eV) = -465.7799 2692 2693siesta: Atomic forces (eV/Ang): 2694 1 0.241911 1.692602 -0.266968 2695 2 -0.176101 -0.986334 0.069660 2696 3 -0.088950 -0.667185 0.050995 2697---------------------------------------- 2698 Tot -0.023140 0.039084 -0.146314 2699---------------------------------------- 2700 Max 1.692602 2701 Res 0.703883 sqrt( Sum f_i^2 / 3N ) 2702---------------------------------------- 2703 Max 1.692602 constrained 2704 2705Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.13 3.75 -1.02 -0.31 -0.24 0.82 2706(Free)E + p*V (eV/cell) -466.0018 2707Target enthalpy (eV/cell) -465.7799 2708 2709siesta: Stress tensor (static) (eV/Ang**3): 2710 0.000028 0.000422 -0.000032 2711 0.000422 0.002517 -0.000184 2712 -0.000034 -0.000184 -0.000396 2713 2714siesta: Pressure (static): -1.14800767 kBar 2715 2716siesta: Stress tensor (total) (eV/Ang**3): 2717 -0.000079 0.000513 -0.000147 2718 0.000513 0.002339 -0.000194 2719 -0.000149 -0.000194 -0.000636 2720 2721siesta: Pressure (total): -0.86771778 kBar 2722 Anneal: Kinetic Energy= 7.6308841629548884E-003 2723 Anneal: Velocity scale factor = 0.99899949949937417 2724 Anneal: Cell scale factor = 1.0000020342078699 2725 2726siesta: Temp_ion = 400.823 K 2727 2728 ==================================== 2729 Begin MD step = 19 2730 ==================================== 2731 2732outcoor: Atomic coordinates (Ang): 2733 0.00477259 -0.00740851 0.00666533 1 1 O 2734 0.70092602 0.70507310 -0.00077942 2 2 H 2735 -0.77725186 0.58382671 -0.10825867 2 3 H 2736 2737outcell: Unit cell vectors (Ang): 2738 8.000870 0.000000 0.000000 2739 0.000000 7.999929 0.000000 2740 0.000000 0.000000 6.400244 2741 2742outcell: Cell vector modules (Ang) : 8.000870 7.999929 6.400244 2743outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2744outcell: Cell volume (Ang**3) : 409.6566 2745<dSpData1D:S at geom step 19 2746 <sparsity:sparsity for geom step 19 2747 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2748 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2749refcount: 1> 2750new_DM -- step: 19 2751Re-using DM from previous geometries... 2752Number of DMs in history: 1 2753 DM extrapolation coefficients: 27541 1.00000 2755New DM after history re-use: 2756<dSpData2D:SpM extrapolated using coords 2757 <sparsity:sparsity for geom step 19 2758 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2759 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2760refcount: 1> 2761No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2762New grid distribution: 1 2763 1 1: 25 1: 13 1: 5 2764 2 1: 25 1: 13 6: 10 2765 3 1: 25 1: 13 11: 15 2766 4 1: 25 1: 13 16: 20 2767 5 1: 25 14: 25 1: 5 2768 6 1: 25 14: 25 6: 10 2769 7 1: 25 14: 25 11: 15 2770 8 1: 25 14: 25 16: 20 2771 2772InitMesh: MESH = 50 x 50 x 40 = 100000 2773InitMesh: (bp) = 25 x 25 x 20 = 12500 2774InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry 2775ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2776New grid distribution: 2 2777 1 7: 25 6: 25 1: 6 2778 2 7: 25 1: 5 1: 6 2779 3 7: 25 1: 5 7: 20 2780 4 1: 6 1: 5 7: 20 2781 5 1: 6 6: 25 1: 6 2782 6 1: 6 1: 5 1: 6 2783 7 7: 25 6: 25 7: 20 2784 8 1: 6 6: 25 7: 20 2785New grid distribution: 3 2786 1 1: 9 7: 25 1: 7 2787 2 11: 25 1: 6 1: 12 2788 3 11: 25 1: 6 13: 20 2789 4 10: 25 7: 25 13: 20 2790 5 10: 25 7: 25 1: 12 2791 6 1: 10 1: 6 9: 20 2792 7 1: 9 7: 25 8: 20 2793 8 1: 10 1: 6 1: 8 2794Setting up quadratic distribution... 2795ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2796PhiOnMesh: Number of (b)points on node 0 = 2280 2797PhiOnMesh: nlist on node 0 = 5138 2798 2799 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2800 scf: 1 -465.794933 -465.775738 -465.775738 0.005667 -2.597923 0.048921 2801 scf: 2 -465.775279 -465.775632 -465.775632 0.001929 -2.627477 0.085785 2802 scf: 3 -465.775845 -465.775790 -465.775790 0.001231 -2.608573 0.002664 2803 scf: 4 -465.775791 -465.775791 -465.775791 0.000051 -2.608744 0.001714 2804 scf: 5 -465.775791 -465.775791 -465.775791 0.000094 -2.609102 0.000447 2805 2806SCF Convergence by DM+H criterion 2807max |DM_out - DM_in| : 0.0000939769 2808max |H_out - H_in| (eV) : 0.0004474306 2809SCF cycle converged after 5 iterations 2810 2811Using DM_out to compute the final energy and forces 2812No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2813 2814siesta: E_KS(eV) = -465.7758 2815 2816siesta: Atomic forces (eV/Ang): 2817 1 0.165985 1.806635 -0.295913 2818 2 -0.193791 -1.022381 0.074369 2819 3 0.003637 -0.744828 0.067765 2820---------------------------------------- 2821 Tot -0.024169 0.039426 -0.153779 2822---------------------------------------- 2823 Max 1.806635 2824 Res 0.747349 sqrt( Sum f_i^2 / 3N ) 2825---------------------------------------- 2826 Max 1.806635 constrained 2827 2828Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.20 4.08 -1.00 -0.38 -0.20 0.65 2829(Free)E + p*V (eV/cell) -466.0550 2830Target enthalpy (eV/cell) -465.7758 2831 2832siesta: Stress tensor (static) (eV/Ang**3): 2833 0.000235 0.000322 -0.000008 2834 0.000322 0.002701 -0.000216 2835 -0.000010 -0.000216 -0.000389 2836 2837siesta: Pressure (static): -1.36040935 kBar 2838 2839siesta: Stress tensor (total) (eV/Ang**3): 2840 0.000124 0.000403 -0.000124 2841 0.000403 0.002547 -0.000237 2842 -0.000125 -0.000237 -0.000626 2843 2844siesta: Pressure (total): -1.09219070 kBar 2845 Anneal: Kinetic Energy= 7.2983901388735152E-003 2846 Anneal: Velocity scale factor = 0.99899949949937417 2847 Anneal: Cell scale factor = 1.0000020013349429 2848 2849siesta: Temp_ion = 383.358 K 2850 2851 ==================================== 2852 Begin MD step = 20 2853 ==================================== 2854 2855outcoor: Atomic coordinates (Ang): 2856 0.00512408 -0.00759621 0.00699244 1 1 O 2857 0.69803687 0.70922959 -0.00065581 2 2 H 2858 -0.78003920 0.58270190 -0.11414722 2 3 H 2859 2860outcell: Unit cell vectors (Ang): 2861 8.000867 0.000000 0.000000 2862 0.000000 7.999863 0.000000 2863 0.000000 0.000000 6.400257 2864 2865outcell: Cell vector modules (Ang) : 8.000867 7.999863 6.400257 2866outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 2867outcell: Cell volume (Ang**3) : 409.6539 2868<dSpData1D:S at geom step 20 2869 <sparsity:sparsity for geom step 20 2870 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 2871 <dData1D:(new from dSpData1D) n=69, refcount: 1> 2872refcount: 1> 2873new_DM -- step: 20 2874Re-using DM from previous geometries... 2875Number of DMs in history: 1 2876 DM extrapolation coefficients: 28771 1.00000 2878New DM after history re-use: 2879<dSpData2D:SpM extrapolated using coords 2880 <sparsity:sparsity for geom step 20 2881 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 2882 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 2883refcount: 1> 2884No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2885New grid distribution: 1 2886 1 1: 25 1: 13 1: 5 2887 2 1: 25 1: 13 6: 10 2888 3 1: 25 1: 13 11: 15 2889 4 1: 25 1: 13 16: 20 2890 5 1: 25 14: 25 1: 5 2891 6 1: 25 14: 25 6: 10 2892 7 1: 25 14: 25 11: 15 2893 8 1: 25 14: 25 16: 20 2894 2895InitMesh: MESH = 50 x 50 x 40 = 100000 2896InitMesh: (bp) = 25 x 25 x 20 = 12500 2897InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry 2898ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 2899New grid distribution: 2 2900 1 7: 25 6: 25 1: 6 2901 2 7: 25 1: 5 1: 6 2902 3 7: 25 1: 5 7: 20 2903 4 1: 6 1: 5 7: 20 2904 5 1: 6 6: 25 1: 6 2905 6 1: 6 1: 5 1: 6 2906 7 7: 25 6: 25 7: 20 2907 8 1: 6 6: 25 7: 20 2908New grid distribution: 3 2909 1 1: 9 7: 25 1: 7 2910 2 11: 25 1: 6 1: 12 2911 3 11: 25 1: 6 13: 20 2912 4 10: 25 7: 25 13: 20 2913 5 10: 25 7: 25 1: 12 2914 6 1: 10 1: 6 9: 20 2915 7 1: 9 7: 25 8: 20 2916 8 1: 10 1: 6 1: 8 2917Setting up quadratic distribution... 2918ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 2919PhiOnMesh: Number of (b)points on node 0 = 2280 2920PhiOnMesh: nlist on node 0 = 5144 2921 2922 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 2923 scf: 1 -465.788792 -465.771924 -465.771924 0.005638 -2.614666 0.042567 2924 scf: 2 -465.771574 -465.771844 -465.771844 0.001660 -2.640363 0.075063 2925 scf: 3 -465.772008 -465.771965 -465.771965 0.001063 -2.623912 0.002601 2926 scf: 4 -465.771966 -465.771966 -465.771966 0.000051 -2.624052 0.001705 2927 scf: 5 -465.771967 -465.771966 -465.771966 0.000094 -2.624352 0.000397 2928 2929SCF Convergence by DM+H criterion 2930max |DM_out - DM_in| : 0.0000942556 2931max |H_out - H_in| (eV) : 0.0003966087 2932SCF cycle converged after 5 iterations 2933 2934Using DM_out to compute the final energy and forces 2935No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 2936 2937siesta: E_KS(eV) = -465.7720 2938 2939siesta: Atomic forces (eV/Ang): 2940 1 0.087116 1.903051 -0.324466 2941 2 -0.203126 -1.048034 0.078883 2942 3 0.091229 -0.815976 0.084644 2943---------------------------------------- 2944 Tot -0.024780 0.039040 -0.160939 2945---------------------------------------- 2946 Max 1.903051 2947 Res 0.786104 sqrt( Sum f_i^2 / 3N ) 2948---------------------------------------- 2949 Max 1.903051 constrained 2950 2951Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.49 4.36 -0.99 -0.45 -0.16 0.46 2952(Free)E + p*V (eV/cell) -466.1017 2953Target enthalpy (eV/cell) -465.7720 2954 2955siesta: Stress tensor (static) (eV/Ang**3): 2956 0.000421 0.000216 0.000017 2957 0.000216 0.002855 -0.000249 2958 0.000016 -0.000249 -0.000381 2959 2960siesta: Pressure (static): -1.54599740 kBar 2961 2962siesta: Stress tensor (total) (eV/Ang**3): 2963 0.000306 0.000286 -0.000098 2964 0.000285 0.002723 -0.000282 2965 -0.000099 -0.000282 -0.000615 2966 2967siesta: Pressure (total): -1.28946396 kBar 2968 Anneal: Kinetic Energy= 6.9877973744517478E-003 2969 Anneal: Velocity scale factor = 0.99899949949937417 2970 Anneal: Cell scale factor = 1.0000019651009786 2971 2972siesta: Temp_ion = 367.044 K 2973 2974siesta: Program's energy decomposition (eV): 2975siesta: Ebs = -102.658498 2976siesta: Eions = 815.854478 2977siesta: Ena = 174.895789 2978siesta: Ekin = 349.779852 2979siesta: Enl = -60.996289 2980siesta: Eso = 0.000000 2981siesta: Edftu = 0.000000 2982siesta: DEna = -1.935424 2983siesta: DUscf = 0.726353 2984siesta: DUext = 0.000000 2985siesta: Exc = -112.387769 2986siesta: eta*DQ = 0.000000 2987siesta: Emadel = 0.000000 2988siesta: Emeta = 0.000000 2989siesta: Emolmec = 0.000000 2990siesta: Ekinion = 0.094884 2991siesta: Eharris = -465.677082 2992siesta: Etot = -465.677082 2993siesta: FreeEng = -465.677082 2994 2995siesta: Final energy (eV): 2996siesta: Band Struct. = -102.658498 2997siesta: Kinetic = 349.779852 2998siesta: Hartree = 411.886546 2999siesta: Edftu = 0.000000 3000siesta: Eso = 0.000000 3001siesta: Ext. field = 0.000000 3002siesta: Exch.-corr. = -112.387769 3003siesta: Ion-electron = -1128.963181 3004siesta: Ion-ion = 13.912586 3005siesta: Ekinion = 0.094884 3006siesta: Total = -465.677082 3007siesta: Fermi = -2.624352 3008 3009siesta: Atomic forces (eV/Ang): 3010siesta: 1 0.087116 1.903051 -0.324466 3011siesta: 2 -0.203126 -1.048034 0.078883 3012siesta: 3 0.091229 -0.815976 0.084644 3013siesta: ---------------------------------------- 3014siesta: Tot -0.024780 0.039040 -0.160939 3015 3016siesta: Stress tensor (static) (eV/Ang**3): 3017siesta: 0.000421 0.000216 0.000017 3018siesta: 0.000216 0.002855 -0.000249 3019siesta: 0.000016 -0.000249 -0.000381 3020 3021siesta: Cell volume = 409.653862 Ang**3 3022 3023siesta: Pressure (static): 3024siesta: Solid Molecule Units 3025siesta: -0.00001051 0.00000261 Ry/Bohr**3 3026siesta: -0.00096493 0.00024003 eV/Ang**3 3027siesta: -1.54599740 0.38457449 kBar 3028(Free)E+ p_basis*V_orbitals = -465.186799 3029(Free)Eharris+ p_basis*V_orbitals = -465.186799 3030 3031siesta: Electric dipole (a.u.) = -0.041818 0.591095 -0.058783 3032siesta: Electric dipole (Debye) = -0.106290 1.502414 -0.149412 3033 3034cite: Please see "h2o.bib" for an exhaustive BiBTeX file. 3035cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 3036cite: This calculation has made use of the following articles 3037cite: which are encouraged to be cited in a published work. 3038 Primary SIESTA paper 3039 DOI: www.doi.org/10.1088/0953-8984/14/11/302 3040 3041>> End of run: 22-JAN-2021 21:45:14 3042Job completed 3043Siesta Version : v4.1-b4-351 3044Architecture : x86_64-linux-n-62-26-19 3045Compiler version: GNU Fortran (GCC) 9.3.0 3046Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto 3047PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa 3048Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis 3049PARALLEL version 3050NetCDF support 3051NetCDF-4 support 3052NetCDF-4 MPI-IO support 3053METIS ordering support 3054Lua support 3055 3056* Running on 8 nodes in parallel 3057>> Start of run: 22-JAN-2021 21:45:16 3058 3059 *********************** 3060 * WELCOME TO SIESTA * 3061 *********************** 3062 3063reinit: Reading from standard input 3064reinit: Dumped input in INPUT_TMP.47749 3065************************** Dump of input data file **************************** 3066SystemName Water molecule -- md anneal 3067SystemLabel h2o 3068NumberOfAtoms 3 3069NumberOfSpecies 2 3070MeshCutoff 100 Ry 3071%block ChemicalSpeciesLabel 3072 1 8 O # Species index, atomic number, species label 3073 2 1 H 3074%endblock ChemicalSpeciesLabel 3075LatticeConstant 8.0 Ang 3076%block LatticeVectors 30771.0 0.0 0.0 30780.0 1.0 0.0 30790.0 0.0 0.8 3080%endblock LatticeVectors 3081AtomicCoordinatesFormat Ang 3082%block AtomicCoordinatesAndAtomicSpecies 3083 0.000 0.000 0.000 1 3084 0.757 0.586 0.000 2 3085-0.757 0.586 0.000 2 3086%endblock AtomicCoordinatesAndAtomicSpecies 3087Solution.Method diagon 3088MeshCutoff 100 Ry 3089WriteCoorStep .true. 3090WriteForces .true. 3091WriteMDHistory .true. 3092MD.UseSaveXV T 3093MD.TypeOfRun Anneal 3094MD.InitialTemperature 600 K 3095MD.TargetTemperature 0 K 3096MD.Initial.Time.Step 1 3097MD.Final.Time.Step 20 3098MD.Length.Time.Step 0.2 fs 3099************************** End of input data file ***************************** 3100 3101reinit: ----------------------------------------------------------------------- 3102reinit: System Name: Water molecule -- md anneal 3103reinit: ----------------------------------------------------------------------- 3104reinit: System Label: h2o 3105reinit: ----------------------------------------------------------------------- 3106 3107initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 3108Species number: 1 Atomic number: 8 Label: O 3109Species number: 2 Atomic number: 1 Label: H 3110 3111Ground state valence configuration: 2s02 2p04 3112Reading pseudopotential information in formatted form from O.psf 3113 3114Valence configuration for pseudopotential generation: 31152s( 2.00) rc: 1.14 31162p( 4.00) rc: 1.14 31173d( 0.00) rc: 1.14 31184f( 0.00) rc: 1.14 3119Ground state valence configuration: 1s01 3120Reading pseudopotential information in formatted form from H.psf 3121 3122Valence configuration for pseudopotential generation: 31231s( 1.00) rc: 1.25 31242p( 0.00) rc: 1.25 31253d( 0.00) rc: 1.25 31264f( 0.00) rc: 1.25 3127For O, standard SIESTA heuristics set lmxkb to 3 3128 (one more than the basis l, including polarization orbitals). 3129Use PS.lmax or PS.KBprojectors blocks to override. 3130For H, standard SIESTA heuristics set lmxkb to 2 3131 (one more than the basis l, including polarization orbitals). 3132Use PS.lmax or PS.KBprojectors blocks to override. 3133 3134<basis_specs> 3135=============================================================================== 3136O Z= 8 Mass= 16.000 Charge= 0.17977+309 3137Lmxo=1 Lmxkb= 3 BasisType=split Semic=F 3138L=0 Nsemic=0 Cnfigmx=2 3139 i=1 nzeta=2 polorb=0 (2s) 3140 splnorm: 0.15000 3141 vcte: 0.0000 3142 rinn: 0.0000 3143 qcoe: 0.0000 3144 qyuk: 0.0000 3145 qwid: 0.10000E-01 3146 rcs: 0.0000 0.0000 3147 lambdas: 1.0000 1.0000 3148L=1 Nsemic=0 Cnfigmx=2 3149 i=1 nzeta=2 polorb=1 (2p) 3150 splnorm: 0.15000 3151 vcte: 0.0000 3152 rinn: 0.0000 3153 qcoe: 0.0000 3154 qyuk: 0.0000 3155 qwid: 0.10000E-01 3156 rcs: 0.0000 0.0000 3157 lambdas: 1.0000 1.0000 3158------------------------------------------------------------------------------- 3159L=0 Nkbl=1 erefs: 0.17977+309 3160L=1 Nkbl=1 erefs: 0.17977+309 3161L=2 Nkbl=1 erefs: 0.17977+309 3162L=3 Nkbl=1 erefs: 0.17977+309 3163=============================================================================== 3164</basis_specs> 3165 3166atom: Called for O (Z = 8) 3167 3168read_vps: Pseudopotential generation method: 3169read_vps: ATM3 Troullier-Martins 3170Valence charge for ps generation: 6.00000 3171 3172xc_check: Exchange-correlation functional: 3173xc_check: Ceperley-Alder 3174V l=0 = -2*Zval/r beyond r= 1.1278 3175V l=1 = -2*Zval/r beyond r= 1.1278 3176V l=2 = -2*Zval/r beyond r= 1.1278 3177V l=3 = -2*Zval/r beyond r= 1.1138 3178All V_l potentials equal beyond r= 1.1278 3179This should be close to max(r_c) in ps generation 3180All pots = -2*Zval/r beyond r= 1.1278 3181 3182VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry 3183VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry 3184atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 3185atom: Maximum radius for r*vlocal+2*Zval: 1.18566 3186GHOST: No ghost state for L = 0 3187GHOST: No ghost state for L = 1 3188GHOST: No ghost state for L = 2 3189GHOST: No ghost state for L = 3 3190 3191KBgen: Kleinman-Bylander projectors: 3192 l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 3193 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 3194 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 3195 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 3196 3197KBgen: Total number of Kleinman-Bylander projectors: 16 3198atom: ------------------------------------------------------------------------- 3199 3200atom: SANKEY-TYPE ORBITALS: 3201atom: Selected multiple-zeta basis: split 3202 3203SPLIT: Orbitals with angular momentum L= 0 3204 3205SPLIT: Basis orbitals for state 2s 3206 3207SPLIT: PAO cut-off radius determined from an 3208SPLIT: energy shift= 0.020000 Ry 3209 3210 izeta = 1 3211 lambda = 1.000000 3212 rc = 3.305093 3213 energy = -1.723766 3214 kinetic = 1.614911 3215 potential(screened) = -3.338677 3216 potential(ionic) = -11.304675 3217 3218 izeta = 2 3219 rmatch = 2.510382 3220 splitnorm = 0.150000 3221 energy = -1.471299 3222 kinetic = 2.446434 3223 potential(screened) = -3.917732 3224 potential(ionic) = -12.476133 3225 3226SPLIT: Orbitals with angular momentum L= 1 3227 3228SPLIT: Basis orbitals for state 2p 3229 3230SPLIT: PAO cut-off radius determined from an 3231SPLIT: energy shift= 0.020000 Ry 3232 3233 izeta = 1 3234 lambda = 1.000000 3235 rc = 3.937239 3236 energy = -0.658841 3237 kinetic = 5.005986 3238 potential(screened) = -5.664827 3239 potential(ionic) = -13.452360 3240 3241 izeta = 2 3242 rmatch = 2.541963 3243 splitnorm = 0.150000 3244 energy = -0.367441 3245 kinetic = 7.530509 3246 potential(screened) = -7.897949 3247 potential(ionic) = -16.611953 3248 3249POLgen: Perturbative polarization orbital with L= 2 3250 3251POLgen: Polarization orbital for state 2p 3252 3253 izeta = 1 3254 rc = 3.937239 3255 energy = 2.398520 3256 kinetic = 4.716729 3257 potential(screened) = -2.318209 3258 potential(ionic) = -8.603170 3259atom: Total number of Sankey-type orbitals: 13 3260 3261atm_pop: Valence configuration (for local Pseudopot. screening): 3262 2s( 2.00) 3263 2p( 4.00) 3264Vna: chval, zval: 6.00000 6.00000 3265 3266Vna: Cut-off radius for the neutral-atom potential: 3.937239 3267 3268atom: _________________________________________________________________________ 3269 3270<basis_specs> 3271=============================================================================== 3272H Z= 1 Mass= 1.0100 Charge= 0.17977+309 3273Lmxo=0 Lmxkb= 2 BasisType=split Semic=F 3274L=0 Nsemic=0 Cnfigmx=1 3275 i=1 nzeta=2 polorb=1 (1s) 3276 splnorm: 0.15000 3277 vcte: 0.0000 3278 rinn: 0.0000 3279 qcoe: 0.0000 3280 qyuk: 0.0000 3281 qwid: 0.10000E-01 3282 rcs: 0.0000 0.0000 3283 lambdas: 1.0000 1.0000 3284------------------------------------------------------------------------------- 3285L=0 Nkbl=1 erefs: 0.17977+309 3286L=1 Nkbl=1 erefs: 0.17977+309 3287L=2 Nkbl=1 erefs: 0.17977+309 3288=============================================================================== 3289</basis_specs> 3290 3291atom: Called for H (Z = 1) 3292 3293read_vps: Pseudopotential generation method: 3294read_vps: ATM3 Troullier-Martins 3295Valence charge for ps generation: 1.00000 3296 3297xc_check: Exchange-correlation functional: 3298xc_check: Ceperley-Alder 3299V l=0 = -2*Zval/r beyond r= 1.2343 3300V l=1 = -2*Zval/r beyond r= 1.2189 3301V l=2 = -2*Zval/r beyond r= 1.2189 3302All V_l potentials equal beyond r= 1.2343 3303This should be close to max(r_c) in ps generation 3304All pots = -2*Zval/r beyond r= 1.2343 3305 3306VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 3307VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 3308atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 3309atom: Maximum radius for r*vlocal+2*Zval: 1.21892 3310GHOST: No ghost state for L = 0 3311GHOST: No ghost state for L = 1 3312GHOST: No ghost state for L = 2 3313 3314KBgen: Kleinman-Bylander projectors: 3315 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 3316 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 3317 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 3318 3319KBgen: Total number of Kleinman-Bylander projectors: 9 3320atom: ------------------------------------------------------------------------- 3321 3322atom: SANKEY-TYPE ORBITALS: 3323atom: Selected multiple-zeta basis: split 3324 3325SPLIT: Orbitals with angular momentum L= 0 3326 3327SPLIT: Basis orbitals for state 1s 3328 3329SPLIT: PAO cut-off radius determined from an 3330SPLIT: energy shift= 0.020000 Ry 3331 3332 izeta = 1 3333 lambda = 1.000000 3334 rc = 4.828263 3335 energy = -0.449375 3336 kinetic = 0.929372 3337 potential(screened) = -1.378747 3338 potential(ionic) = -1.915047 3339 3340 izeta = 2 3341 rmatch = 3.854947 3342 splitnorm = 0.150000 3343 energy = -0.336153 3344 kinetic = 1.505294 3345 potential(screened) = -1.841447 3346 potential(ionic) = -2.413582 3347 3348POLgen: Perturbative polarization orbital with L= 1 3349 3350POLgen: Polarization orbital for state 1s 3351 3352 izeta = 1 3353 rc = 4.828263 3354 energy = 0.706972 3355 kinetic = 1.396397 3356 potential(screened) = -0.689424 3357 potential(ionic) = -1.169792 3358atom: Total number of Sankey-type orbitals: 5 3359 3360atm_pop: Valence configuration (for local Pseudopot. screening): 3361 1s( 1.00) 3362Vna: chval, zval: 1.00000 1.00000 3363 3364Vna: Cut-off radius for the neutral-atom potential: 4.828263 3365 3366atom: _________________________________________________________________________ 3367 3368prinput: Basis input ---------------------------------------------------------- 3369 3370PAO.BasisType split 3371 3372%block ChemicalSpeciesLabel 3373 1 8 O # Species index, atomic number, species label 3374 2 1 H # Species index, atomic number, species label 3375%endblock ChemicalSpeciesLabel 3376 3377%block PAO.Basis # Define Basis set 3378O 2 # Species label, number of l-shells 3379 n=2 0 2 # n, l, Nzeta 3380 3.305 2.510 3381 1.000 1.000 3382 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 3383 3.937 2.542 3384 1.000 1.000 3385H 1 # Species label, number of l-shells 3386 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 3387 4.828 3.855 3388 1.000 1.000 3389%endblock PAO.Basis 3390 3391prinput: ---------------------------------------------------------------------- 3392 3393Dumping basis to NetCDF file O.ion.nc 3394Dumping basis to NetCDF file H.ion.nc 3395coor: Atomic-coordinates input format = Cartesian coordinates 3396coor: (in Angstroms) 3397 3398ioxv: Reading coordinates and velocities from file 3399! Info in XV file prevails over previous structure input 3400 3401siesta: Atomic coordinates (Bohr) and species 3402siesta: 0.01035 -0.01462 0.01382 1 1 3403siesta: 1.31350 1.34734 -0.00095 2 2 3404siesta: -1.47925 1.09844 -0.22675 2 3 3405 3406siesta: System type = molecule 3407 3408initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 3409 3410siesta: ******************** Simulation parameters **************************** 3411siesta: 3412siesta: The following are some of the parameters of the simulation. 3413siesta: A complete list of the parameters used, including default values, 3414siesta: can be found in file out.fdf 3415siesta: 3416redata: Spin configuration = none 3417redata: Number of spin components = 1 3418redata: Time-Reversal Symmetry = T 3419redata: Spin spiral = F 3420redata: Long output = F 3421redata: Number of Atomic Species = 2 3422redata: Charge density info will appear in .RHO file 3423redata: Write Mulliken Pop. = NO 3424redata: Matel table size (NRTAB) = 1024 3425redata: Mesh Cutoff = 100.0000 Ry 3426redata: Net charge of the system = 0.0000 |e| 3427redata: Min. number of SCF Iter = 0 3428redata: Max. number of SCF Iter = 1000 3429redata: SCF convergence failure will abort job 3430redata: SCF mix quantity = Hamiltonian 3431redata: Mix DM or H after convergence = F 3432redata: Recompute H after scf cycle = F 3433redata: Mix DM in first SCF step = T 3434redata: Write Pulay info on disk = F 3435redata: New DM Occupancy tolerance = 0.000000000001 3436redata: No kicks to SCF 3437redata: DM Mixing Weight for Kicks = 0.5000 3438redata: Require Harris convergence for SCF = F 3439redata: Harris energy tolerance for SCF = 0.000100 eV 3440redata: Require DM convergence for SCF = T 3441redata: DM tolerance for SCF = 0.000100 3442redata: Require EDM convergence for SCF = F 3443redata: EDM tolerance for SCF = 0.001000 eV 3444redata: Require H convergence for SCF = T 3445redata: Hamiltonian tolerance for SCF = 0.001000 eV 3446redata: Require (free) Energy convergence for SCF = F 3447redata: (free) Energy tolerance for SCF = 0.000100 eV 3448redata: Using Saved Data (generic) = F 3449redata: Use continuation files for DM = F 3450redata: Neglect nonoverlap interactions = F 3451redata: Method of Calculation = Diagonalization 3452redata: Electronic Temperature = 299.9869 K 3453redata: Fix the spin of the system = F 3454redata: Dynamics option = Annealing MD run 3455redata: Initial MD time step = 1 3456redata: Final MD time step = 20 3457redata: Length of MD time step = 0.2000 fs 3458redata: Initial Temperature of MD run = 600.0000 K 3459redata: Annealing Option = Temperature and Pressure 3460redata: Target Temperature = 0.0000 Kelvin 3461redata: Target Pressure = 0.0000 eV/Ang**3 3462redata: Annealing Relaxation Time = 100.0000 fs 3463redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 3464mix.SCF: Pulay mixing = Pulay 3465mix.SCF: Variant = stable 3466mix.SCF: History steps = 2 3467mix.SCF: Linear mixing weight = 0.250000 3468mix.SCF: Mixing weight = 0.250000 3469mix.SCF: SVD condition = 0.1000E-07 3470redata: Save all siesta data in one NC = F 3471redata: *********************************************************************** 3472 3473%block SCF.Mixers 3474 Pulay 3475%endblock SCF.Mixers 3476 3477%block SCF.Mixer.Pulay 3478 # Mixing method 3479 method pulay 3480 variant stable 3481 3482 # Mixing options 3483 weight 0.2500 3484 weight.linear 0.2500 3485 history 2 3486%endblock SCF.Mixer.Pulay 3487 3488Size of DM history Fstack: 1 3489Total number of electrons: 8.000000 3490Total ionic charge: 8.000000 3491 3492* ProcessorY, Blocksize: 2 3 3493 3494 3495* Orbital distribution balance (max,min): 3 2 3496 3497 Kpoints in: 1 . Kpoints trimmed: 1 3498 3499siesta: k-grid: Number of k-points = 1 3500siesta: k-grid: Cutoff (effective) = 3.200 Ang 3501siesta: k-grid: Supercell and displacements 3502siesta: k-grid: 1 0 0 0.000 3503siesta: k-grid: 0 1 0 0.000 3504siesta: k-grid: 0 0 1 0.000 3505 3506diag: Algorithm = D&C 3507diag: Parallel over k = F 3508diag: Use parallel 2D distribution = T 3509diag: Parallel block-size = 3 3510diag: Parallel distribution = 2 x 4 3511diag: Used triangular part = Lower 3512diag: Absolute tolerance = 0.100E-15 3513diag: Orthogonalization factor = 0.100E-05 3514diag: Memory factor = 1.0000 3515 3516 3517ts: ************************************************************** 3518ts: Save H and S matrices = F 3519ts: Save DM and EDM matrices = F 3520ts: Only save the overlap matrix S = F 3521ts: ************************************************************** 3522 3523************************ Begin: TS CHECKS AND WARNINGS ************************ 3524************************ End: TS CHECKS AND WARNINGS ************************** 3525 3526 3527 ==================================== 3528 Begin MD step = 1 3529 ==================================== 3530 3531outcoor: Atomic coordinates (Ang): 3532 0.00547694 -0.00773800 0.00731113 1 1 O 3533 0.69507612 0.71298010 -0.00050255 2 2 H 3534 -0.78278591 0.58126978 -0.11999193 2 3 H 3535 3536outcell: Unit cell vectors (Ang): 3537 8.000860 0.000000 0.000000 3538 0.000000 7.999793 0.000000 3539 0.000000 0.000000 6.400270 3540 3541outcell: Cell vector modules (Ang) : 8.000860 7.999793 6.400270 3542outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 3543outcell: Cell volume (Ang**3) : 409.6507 3544<dSpData1D:S at geom step 1 3545 <sparsity:sparsity for geom step 1 3546 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 3547 <dData1D:(new from dSpData1D) n=69, refcount: 1> 3548refcount: 1> 3549new_DM -- step: 1 3550Initializing Density Matrix... 3551DM filled with atomic data: 3552<dSpData2D:DM initialized from atoms 3553 <sparsity:sparsity for geom step 1 3554 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8> 3555 <dData2D:DM n=69 m=1, refcount: 1> 3556refcount: 1> 3557No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3558New grid distribution: 1 3559 1 1: 25 1: 13 1: 5 3560 2 1: 25 1: 13 6: 10 3561 3 1: 25 1: 13 11: 15 3562 4 1: 25 1: 13 16: 20 3563 5 1: 25 14: 25 1: 5 3564 6 1: 25 14: 25 6: 10 3565 7 1: 25 14: 25 11: 15 3566 8 1: 25 14: 25 16: 20 3567 3568InitMesh: MESH = 50 x 50 x 40 = 100000 3569InitMesh: (bp) = 25 x 25 x 20 = 12500 3570InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry 3571ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 3572New grid distribution: 2 3573 1 7: 25 6: 25 1: 6 3574 2 7: 25 1: 5 1: 6 3575 3 7: 25 1: 5 7: 20 3576 4 1: 6 1: 5 7: 20 3577 5 1: 6 6: 25 1: 6 3578 6 1: 6 1: 5 1: 6 3579 7 7: 25 6: 25 7: 20 3580 8 1: 6 6: 25 7: 20 3581New grid distribution: 3 3582 1 1: 9 7: 25 1: 7 3583 2 11: 25 1: 6 1: 12 3584 3 11: 25 1: 6 13: 20 3585 4 10: 25 7: 25 13: 20 3586 5 10: 25 7: 25 1: 12 3587 6 1: 10 1: 6 9: 20 3588 7 1: 9 7: 25 8: 20 3589 8 1: 10 1: 6 1: 8 3590Setting up quadratic distribution... 3591ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 3592PhiOnMesh: Number of (b)points on node 0 = 2280 3593PhiOnMesh: nlist on node 0 = 5134 3594 3595stepf: Fermi-Dirac step function 3596 3597siesta: Program's energy decomposition (eV): 3598siesta: Ebs = -82.248710 3599siesta: Eions = 815.854478 3600siesta: Ena = 174.888588 3601siesta: Ekin = 371.440794 3602siesta: Enl = -66.753861 3603siesta: Eso = 0.000000 3604siesta: Edftu = 0.000000 3605siesta: DEna = -14.729445 3606siesta: DUscf = 1.907936 3607siesta: DUext = 0.000000 3608siesta: Exc = -115.932246 3609siesta: eta*DQ = 0.000000 3610siesta: Emadel = 0.000000 3611siesta: Emeta = 0.000000 3612siesta: Emolmec = 0.000000 3613siesta: Ekinion = 0.000000 3614siesta: Eharris = -467.458224 3615siesta: Etot = -465.032713 3616siesta: FreeEng = -465.032713 3617 3618 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 3619 scf: 1 -467.458224 -465.032713 -465.032713 1.368509 -4.716330 6.820511 3620timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.46 3621 scf: 2 -466.124405 -465.690439 -465.690439 0.055452 -3.617197 2.516610 3622 scf: 3 -465.777135 -465.763951 -465.763951 0.023387 -2.942435 0.377763 3623 scf: 4 -465.769530 -465.766905 -465.766905 0.011261 -2.860720 0.279767 3624 scf: 5 -465.769043 -465.768373 -465.768373 0.023845 -2.632959 0.051883 3625 scf: 6 -465.768619 -465.768510 -465.768510 0.001682 -2.627880 0.032799 3626 scf: 7 -465.768584 -465.768550 -465.768550 0.001042 -2.627573 0.016989 3627 scf: 8 -465.768570 -465.768561 -465.768561 0.000590 -2.629876 0.011150 3628 scf: 9 -465.768564 -465.768563 -465.768563 0.000505 -2.633717 0.004399 3629 scf: 10 -465.768563 -465.768563 -465.768563 0.000093 -2.635628 0.002177 3630 scf: 11 -465.768563 -465.768563 -465.768563 0.000024 -2.637068 0.001669 3631 scf: 12 -465.768563 -465.768563 -465.768563 0.000020 -2.637377 0.000969 3632 3633SCF Convergence by DM+H criterion 3634max |DM_out - DM_in| : 0.0000195130 3635max |H_out - H_in| (eV) : 0.0009685243 3636SCF cycle converged after 12 iterations 3637 3638Using DM_out to compute the final energy and forces 3639No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3640 3641siesta: E_KS(eV) = -465.7686 3642 3643siesta: E_KS - E_eggbox = -465.7686 3644 3645siesta: Atomic forces (eV/Ang): 3646 1 0.005865 1.981772 -0.352854 3647 2 -0.203855 -1.062904 0.082833 3648 3 0.172252 -0.879733 0.101696 3649---------------------------------------- 3650 Tot -0.025738 0.039134 -0.168325 3651---------------------------------------- 3652 Max 1.981772 3653 Res 0.819491 sqrt( Sum f_i^2 / 3N ) 3654---------------------------------------- 3655 Max 1.981772 constrained 3656 3657Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.75 4.59 -0.97 -0.52 -0.11 0.26 3658(Free)E + p*V (eV/cell) -466.1413 3659Target enthalpy (eV/cell) -465.7686 3660 3661siesta: Stress tensor (static) (eV/Ang**3): 3662 0.000581 0.000103 0.000044 3663 0.000103 0.002981 -0.000281 3664 0.000044 -0.000281 -0.000372 3665 3666siesta: Pressure (static): -1.70329087 kBar 3667 3668siesta: Stress tensor (total) (eV/Ang**3): 3669 0.000465 0.000161 -0.000069 3670 0.000161 0.002867 -0.000327 3671 -0.000069 -0.000327 -0.000603 3672 3673siesta: Pressure (total): -1.45767265 kBar 3674 Anneal: Kinetic Energy= 6.7095614319705559E-003 3675 Anneal: Velocity scale factor = 0.99899949949937417 3676 Anneal: Cell scale factor = 1.0000019245851484 3677 3678siesta: Temp_ion = 352.429 K 3679 3680 ==================================== 3681 Begin MD step = 2 3682 ==================================== 3683 3684outcoor: Atomic coordinates (Ang): 3685 0.00582924 -0.00783209 0.00762074 1 1 O 3686 0.69204368 0.71631987 -0.00031820 2 2 H 3687 -0.78546144 0.57950688 -0.12578643 2 3 H 3688 3689outcell: Unit cell vectors (Ang): 3690 8.000848 0.000000 0.000000 3691 0.000000 7.999719 0.000000 3692 0.000000 0.000000 6.400282 3693 3694outcell: Cell vector modules (Ang) : 8.000848 7.999719 6.400282 3695outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 3696outcell: Cell volume (Ang**3) : 409.6471 3697<dSpData1D:S at geom step 2 3698 <sparsity:sparsity for geom step 2 3699 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 3700 <dData1D:(new from dSpData1D) n=69, refcount: 1> 3701refcount: 1> 3702new_DM -- step: 2 3703Re-using DM from previous geometries... 3704Number of DMs in history: 1 3705 DM extrapolation coefficients: 37061 1.00000 3707New DM after history re-use: 3708<dSpData2D:SpM extrapolated using coords 3709 <sparsity:sparsity for geom step 2 3710 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 3711 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 3712refcount: 1> 3713No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3714New grid distribution: 1 3715 1 1: 25 1: 13 1: 5 3716 2 1: 25 1: 13 6: 10 3717 3 1: 25 1: 13 11: 15 3718 4 1: 25 1: 13 16: 20 3719 5 1: 25 14: 25 1: 5 3720 6 1: 25 14: 25 6: 10 3721 7 1: 25 14: 25 11: 15 3722 8 1: 25 14: 25 16: 20 3723 3724InitMesh: MESH = 50 x 50 x 40 = 100000 3725InitMesh: (bp) = 25 x 25 x 20 = 12500 3726InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry 3727ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 3728New grid distribution: 2 3729 1 7: 25 6: 25 1: 6 3730 2 7: 25 1: 5 1: 6 3731 3 7: 25 1: 5 7: 20 3732 4 1: 6 1: 5 7: 20 3733 5 1: 6 6: 25 1: 6 3734 6 1: 6 1: 5 1: 6 3735 7 7: 25 6: 25 7: 20 3736 8 1: 6 6: 25 7: 20 3737New grid distribution: 3 3738 1 1: 9 7: 25 1: 7 3739 2 11: 25 1: 6 1: 12 3740 3 11: 25 1: 6 13: 20 3741 4 10: 25 7: 25 13: 20 3742 5 10: 25 7: 25 1: 12 3743 6 1: 10 1: 6 9: 20 3744 7 1: 9 7: 25 8: 20 3745 8 1: 10 1: 6 1: 8 3746Setting up quadratic distribution... 3747ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 3748PhiOnMesh: Number of (b)points on node 0 = 2280 3749PhiOnMesh: nlist on node 0 = 5138 3750 3751 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 3752 scf: 1 -465.777099 -465.765700 -465.765700 0.005584 -2.640755 0.028191 3753 scf: 2 -465.765545 -465.765667 -465.765667 0.001046 -2.657572 0.050431 3754 scf: 3 -465.765741 -465.765722 -465.765722 0.000675 -2.646782 0.002398 3755 scf: 4 -465.765723 -465.765723 -465.765723 0.000050 -2.646834 0.001673 3756 scf: 5 -465.765723 -465.765723 -465.765723 0.000093 -2.646978 0.000364 3757 3758SCF Convergence by DM+H criterion 3759max |DM_out - DM_in| : 0.0000927121 3760max |H_out - H_in| (eV) : 0.0003639528 3761SCF cycle converged after 5 iterations 3762 3763Using DM_out to compute the final energy and forces 3764No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3765 3766siesta: E_KS(eV) = -465.7657 3767 3768siesta: Atomic forces (eV/Ang): 3769 1 -0.076152 2.041720 -0.380328 3770 2 -0.196272 -1.067216 0.087158 3771 3 0.245621 -0.935613 0.117345 3772---------------------------------------- 3773 Tot -0.026804 0.038890 -0.175825 3774---------------------------------------- 3775 Max 2.041720 3776 Res 0.846799 sqrt( Sum f_i^2 / 3N ) 3777---------------------------------------- 3778 Max 2.041720 constrained 3779 3780Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.96 4.77 -0.95 -0.59 -0.06 0.05 3781(Free)E + p*V (eV/cell) -466.1728 3782Target enthalpy (eV/cell) -465.7657 3783 3784siesta: Stress tensor (static) (eV/Ang**3): 3785 0.000714 -0.000012 0.000070 3786 -0.000012 0.003073 -0.000312 3787 0.000069 -0.000312 -0.000364 3788 3789siesta: Pressure (static): -1.82794215 kBar 3790 3791siesta: Stress tensor (total) (eV/Ang**3): 3792 0.000597 0.000033 -0.000038 3793 0.000032 0.002975 -0.000371 3794 -0.000040 -0.000371 -0.000590 3795 3796siesta: Pressure (total): -1.59210176 kBar 3797 Anneal: Kinetic Energy= 6.4733760974677390E-003 3798 Anneal: Velocity scale factor = 0.99899949949937417 3799 Anneal: Cell scale factor = 1.0000018827137236 3800 3801siesta: Temp_ion = 340.023 K 3802 3803 ==================================== 3804 Begin MD step = 3 3805 ==================================== 3806 3807outcoor: Atomic coordinates (Ang): 3808 0.00617901 -0.00787714 0.00792063 1 1 O 3809 0.68894264 0.71924819 -0.00010118 2 2 H 3810 -0.78803818 0.57739275 -0.13152487 2 3 H 3811 3812outcell: Unit cell vectors (Ang): 3813 8.000832 0.000000 0.000000 3814 0.000000 7.999642 0.000000 3815 0.000000 0.000000 6.400294 3816 3817outcell: Cell vector modules (Ang) : 8.000832 7.999642 6.400294 3818outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 3819outcell: Cell volume (Ang**3) : 409.6431 3820<dSpData1D:S at geom step 3 3821 <sparsity:sparsity for geom step 3 3822 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 3823 <dData1D:(new from dSpData1D) n=69, refcount: 1> 3824refcount: 1> 3825new_DM -- step: 3 3826Re-using DM from previous geometries... 3827Number of DMs in history: 1 3828 DM extrapolation coefficients: 38291 1.00000 3830New DM after history re-use: 3831<dSpData2D:SpM extrapolated using coords 3832 <sparsity:sparsity for geom step 3 3833 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 3834 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 3835refcount: 1> 3836No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3837New grid distribution: 1 3838 1 1: 25 1: 13 1: 5 3839 2 1: 25 1: 13 6: 10 3840 3 1: 25 1: 13 11: 15 3841 4 1: 25 1: 13 16: 20 3842 5 1: 25 14: 25 1: 5 3843 6 1: 25 14: 25 6: 10 3844 7 1: 25 14: 25 11: 15 3845 8 1: 25 14: 25 16: 20 3846 3847InitMesh: MESH = 50 x 50 x 40 = 100000 3848InitMesh: (bp) = 25 x 25 x 20 = 12500 3849InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry 3850ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 3851New grid distribution: 2 3852 1 7: 25 6: 25 1: 6 3853 2 7: 25 1: 5 1: 6 3854 3 7: 25 1: 5 7: 20 3855 4 1: 6 1: 5 7: 20 3856 5 1: 6 6: 25 1: 6 3857 6 1: 6 1: 5 1: 6 3858 7 7: 25 6: 25 7: 20 3859 8 1: 6 6: 25 7: 20 3860New grid distribution: 3 3861 1 1: 9 7: 25 1: 7 3862 2 11: 25 1: 6 1: 12 3863 3 1: 9 7: 25 8: 20 3864 4 11: 25 1: 6 13: 20 3865 5 10: 25 7: 25 1: 13 3866 6 1: 10 1: 6 9: 20 3867 7 1: 10 1: 6 1: 8 3868 8 10: 25 7: 25 14: 20 3869Setting up quadratic distribution... 3870ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 3871PhiOnMesh: Number of (b)points on node 0 = 2280 3872PhiOnMesh: nlist on node 0 = 5137 3873 3874 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 3875 scf: 1 -465.771901 -465.763542 -465.763542 0.005528 -2.649548 0.020455 3876 scf: 2 -465.763463 -465.763527 -465.763527 0.000758 -2.661912 0.036752 3877 scf: 3 -465.763567 -465.763557 -465.763557 0.000487 -2.654048 0.002275 3878 scf: 4 -465.763558 -465.763558 -465.763558 0.000049 -2.654070 0.001598 3879 scf: 5 -465.763558 -465.763558 -465.763558 0.000088 -2.654158 0.000360 3880 3881SCF Convergence by DM+H criterion 3882max |DM_out - DM_in| : 0.0000879102 3883max |H_out - H_in| (eV) : 0.0003600325 3884SCF cycle converged after 5 iterations 3885 3886Using DM_out to compute the final energy and forces 3887No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3888 3889siesta: E_KS(eV) = -465.7636 3890 3891siesta: Atomic forces (eV/Ang): 3892 1 -0.158386 2.081900 -0.406536 3893 2 -0.180307 -1.060608 0.090903 3894 3 0.310606 -0.982874 0.132476 3895---------------------------------------- 3896 Tot -0.028087 0.038419 -0.183157 3897---------------------------------------- 3898 Max 2.081900 3899 Res 0.867333 sqrt( Sum f_i^2 / 3N ) 3900---------------------------------------- 3901 Max 2.081900 constrained 3902 3903Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.12 4.88 -0.92 -0.66 -0.01 -0.16 3904(Free)E + p*V (eV/cell) -466.1963 3905Target enthalpy (eV/cell) -465.7636 3906 3907siesta: Stress tensor (static) (eV/Ang**3): 3908 0.000817 -0.000130 0.000097 3909 -0.000130 0.003132 -0.000341 3910 0.000095 -0.000341 -0.000354 3911 3912siesta: Pressure (static): -1.92021622 kBar 3913 3914siesta: Stress tensor (total) (eV/Ang**3): 3915 0.000701 -0.000098 -0.000007 3916 -0.000099 0.003045 -0.000414 3917 -0.000008 -0.000414 -0.000576 3918 3919siesta: Pressure (total): -1.69267556 kBar 3920 Anneal: Kinetic Energy= 6.2874628920203054E-003 3921 Anneal: Velocity scale factor = 0.99899949949937417 3922 Anneal: Cell scale factor = 1.0000018361225189 3923 3924siesta: Temp_ion = 330.258 K 3925 3926 ==================================== 3927 Begin MD step = 4 3928 ==================================== 3929 3930outcoor: Atomic coordinates (Ang): 3931 0.00652428 -0.00787230 0.00821020 1 1 O 3932 0.68577925 0.72176848 0.00014985 2 2 H 3933 -0.79049178 0.57491026 -0.13720164 2 3 H 3934 3935outcell: Unit cell vectors (Ang): 3936 8.000814 0.000000 0.000000 3937 0.000000 7.999564 0.000000 3938 0.000000 0.000000 6.400306 3939 3940outcell: Cell vector modules (Ang) : 8.000814 7.999564 6.400306 3941outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 3942outcell: Cell volume (Ang**3) : 409.6390 3943<dSpData1D:S at geom step 4 3944 <sparsity:sparsity for geom step 4 3945 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 3946 <dData1D:(new from dSpData1D) n=69, refcount: 1> 3947refcount: 1> 3948new_DM -- step: 4 3949Re-using DM from previous geometries... 3950Number of DMs in history: 1 3951 DM extrapolation coefficients: 39521 1.00000 3953New DM after history re-use: 3954<dSpData2D:SpM extrapolated using coords 3955 <sparsity:sparsity for geom step 4 3956 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 3957 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 3958refcount: 1> 3959No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 3960New grid distribution: 1 3961 1 1: 25 1: 13 1: 5 3962 2 1: 25 1: 13 6: 10 3963 3 1: 25 1: 13 11: 15 3964 4 1: 25 1: 13 16: 20 3965 5 1: 25 14: 25 1: 5 3966 6 1: 25 14: 25 6: 10 3967 7 1: 25 14: 25 11: 15 3968 8 1: 25 14: 25 16: 20 3969 3970InitMesh: MESH = 50 x 50 x 40 = 100000 3971InitMesh: (bp) = 25 x 25 x 20 = 12500 3972InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry 3973ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 3974New grid distribution: 2 3975 1 7: 25 6: 25 1: 6 3976 2 7: 25 1: 5 1: 6 3977 3 7: 25 1: 5 7: 20 3978 4 1: 6 1: 5 7: 20 3979 5 1: 6 6: 25 1: 6 3980 6 1: 6 1: 5 1: 6 3981 7 7: 25 6: 25 7: 20 3982 8 1: 6 6: 25 7: 20 3983New grid distribution: 3 3984 1 1: 9 7: 25 1: 7 3985 2 11: 25 1: 6 1: 12 3986 3 1: 9 7: 25 8: 20 3987 4 11: 25 1: 6 13: 20 3988 5 10: 25 7: 25 1: 13 3989 6 1: 10 1: 6 9: 20 3990 7 1: 10 1: 6 1: 8 3991 8 10: 25 7: 25 14: 20 3992Setting up quadratic distribution... 3993ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 3994PhiOnMesh: Number of (b)points on node 0 = 2280 3995PhiOnMesh: nlist on node 0 = 5132 3996 3997 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 3998 scf: 1 -465.767322 -465.762135 -465.762135 0.005486 -2.655681 0.013072 3999 scf: 2 -465.762110 -465.762133 -465.762133 0.000551 -2.663208 0.022565 4000 scf: 3 -465.762149 -465.762145 -465.762145 0.000287 -2.658503 0.002072 4001 scf: 4 -465.762145 -465.762145 -465.762145 0.000046 -2.658468 0.001447 4002 scf: 5 -465.762146 -465.762145 -465.762145 0.000076 -2.658470 0.000353 4003 4004SCF Convergence by DM+H criterion 4005max |DM_out - DM_in| : 0.0000763679 4006max |H_out - H_in| (eV) : 0.0003534431 4007SCF cycle converged after 5 iterations 4008 4009Using DM_out to compute the final energy and forces 4010No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4011 4012siesta: E_KS(eV) = -465.7621 4013 4014siesta: Atomic forces (eV/Ang): 4015 1 -0.239363 2.102265 -0.431039 4016 2 -0.155984 -1.043207 0.094376 4017 3 0.366513 -1.021200 0.146486 4018---------------------------------------- 4019 Tot -0.028834 0.037858 -0.190177 4020---------------------------------------- 4021 Max 2.102265 4022 Res 0.880831 sqrt( Sum f_i^2 / 3N ) 4023---------------------------------------- 4024 Max 2.102265 constrained 4025 4026Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.24 4.93 -0.90 -0.73 0.04 -0.37 4027(Free)E + p*V (eV/cell) -466.2113 4028Target enthalpy (eV/cell) -465.7621 4029 4030siesta: Stress tensor (static) (eV/Ang**3): 4031 0.000891 -0.000248 0.000122 4032 -0.000248 0.003157 -0.000368 4033 0.000121 -0.000368 -0.000345 4034 4035siesta: Pressure (static): -1.97778245 kBar 4036 4037siesta: Stress tensor (total) (eV/Ang**3): 4038 0.000775 -0.000230 0.000024 4039 -0.000230 0.003076 -0.000455 4040 0.000023 -0.000455 -0.000562 4041 4042siesta: Pressure (total): -1.75677446 kBar 4043 Anneal: Kinetic Energy= 6.1578815553667218E-003 4044 Anneal: Velocity scale factor = 0.99899949949937417 4045 Anneal: Cell scale factor = 1.0000017892661397 4046 4047siesta: Temp_ion = 323.451 K 4048 4049 ==================================== 4050 Begin MD step = 5 4051 ==================================== 4052 4053outcoor: Atomic coordinates (Ang): 4054 0.00686314 -0.00781717 0.00848888 1 1 O 4055 0.68256292 0.72388824 0.00043615 2 2 H 4056 -0.79280135 0.57204572 -0.14281155 2 3 H 4057 4058outcell: Unit cell vectors (Ang): 4059 8.000794 0.000000 0.000000 4060 0.000000 7.999485 0.000000 4061 0.000000 0.000000 6.400317 4062 4063outcell: Cell vector modules (Ang) : 8.000794 7.999485 6.400317 4064outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4065outcell: Cell volume (Ang**3) : 409.6346 4066<dSpData1D:S at geom step 5 4067 <sparsity:sparsity for geom step 5 4068 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4069 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4070refcount: 1> 4071new_DM -- step: 5 4072Re-using DM from previous geometries... 4073Number of DMs in history: 1 4074 DM extrapolation coefficients: 40751 1.00000 4076New DM after history re-use: 4077<dSpData2D:SpM extrapolated using coords 4078 <sparsity:sparsity for geom step 5 4079 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4080 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4081refcount: 1> 4082No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4083New grid distribution: 1 4084 1 1: 25 1: 13 1: 5 4085 2 1: 25 1: 13 6: 10 4086 3 1: 25 1: 13 11: 15 4087 4 1: 25 1: 13 16: 20 4088 5 1: 25 14: 25 1: 5 4089 6 1: 25 14: 25 6: 10 4090 7 1: 25 14: 25 11: 15 4091 8 1: 25 14: 25 16: 20 4092 4093InitMesh: MESH = 50 x 50 x 40 = 100000 4094InitMesh: (bp) = 25 x 25 x 20 = 12500 4095InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry 4096ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4097New grid distribution: 2 4098 1 7: 25 6: 25 1: 6 4099 2 8: 25 1: 5 1: 6 4100 3 8: 25 1: 5 7: 20 4101 4 1: 7 1: 5 7: 20 4102 5 1: 6 6: 25 1: 6 4103 6 1: 7 1: 5 1: 6 4104 7 7: 25 6: 25 7: 20 4105 8 1: 6 6: 25 7: 20 4106New grid distribution: 3 4107 1 1: 9 7: 25 1: 7 4108 2 11: 25 1: 6 1: 12 4109 3 1: 9 7: 25 8: 20 4110 4 11: 25 1: 6 13: 20 4111 5 10: 25 7: 25 1: 13 4112 6 1: 10 1: 6 9: 20 4113 7 1: 10 1: 6 1: 8 4114 8 10: 25 7: 25 14: 20 4115Setting up quadratic distribution... 4116ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4117PhiOnMesh: Number of (b)points on node 0 = 2280 4118PhiOnMesh: nlist on node 0 = 5122 4119 4120 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4121 scf: 1 -465.763473 -465.761533 -465.761533 0.005444 -2.658946 0.009646 4122 scf: 2 -465.761535 -465.761537 -465.761537 0.000533 -2.661532 0.008017 4123 scf: 3 -465.761541 -465.761540 -465.761540 0.000192 -2.660023 0.001400 4124 scf: 4 -465.761540 -465.761540 -465.761540 0.000028 -2.659932 0.000971 4125 4126SCF Convergence by DM+H criterion 4127max |DM_out - DM_in| : 0.0000275199 4128max |H_out - H_in| (eV) : 0.0009712507 4129SCF cycle converged after 4 iterations 4130 4131Using DM_out to compute the final energy and forces 4132No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4133 4134siesta: E_KS(eV) = -465.7615 4135 4136siesta: Atomic forces (eV/Ang): 4137 1 -0.319650 2.102571 -0.453379 4138 2 -0.123284 -1.014764 0.097905 4139 3 0.412705 -1.050499 0.158307 4140---------------------------------------- 4141 Tot -0.030229 0.037308 -0.197167 4142---------------------------------------- 4143 Max 2.102571 4144 Res 0.887068 sqrt( Sum f_i^2 / 3N ) 4145---------------------------------------- 4146 Max 2.102571 constrained 4147 4148Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.31 4.91 -0.88 -0.79 0.08 -0.58 4149(Free)E + p*V (eV/cell) -466.2170 4150Target enthalpy (eV/cell) -465.7615 4151 4152siesta: Stress tensor (static) (eV/Ang**3): 4153 0.000930 -0.000369 0.000145 4154 -0.000370 0.003147 -0.000393 4155 0.000141 -0.000392 -0.000336 4156 4157siesta: Pressure (static): -1.99794008 kBar 4158 4159siesta: Stress tensor (total) (eV/Ang**3): 4160 0.000817 -0.000364 0.000055 4161 -0.000364 0.003067 -0.000494 4162 0.000051 -0.000493 -0.000548 4163 4164siesta: Pressure (total): -1.78148472 kBar 4165 Anneal: Kinetic Energy= 6.0886520458293542E-003 4166 Anneal: Velocity scale factor = 0.99899949949937417 4167 Anneal: Cell scale factor = 1.0000017435190454 4168 4169siesta: Temp_ion = 319.815 K 4170 4171 ==================================== 4172 Begin MD step = 6 4173 ==================================== 4174 4175outcoor: Atomic coordinates (Ang): 4176 0.00719366 -0.00771185 0.00875615 1 1 O 4177 0.67930622 0.72561915 0.00075898 2 2 H 4178 -0.79494977 0.56878885 -0.14835025 2 3 H 4179 4180outcell: Unit cell vectors (Ang): 4181 8.000773 0.000000 0.000000 4182 0.000000 7.999407 0.000000 4183 0.000000 0.000000 6.400329 4184 4185outcell: Cell vector modules (Ang) : 8.000773 7.999407 6.400329 4186outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4187outcell: Cell volume (Ang**3) : 409.6303 4188<dSpData1D:S at geom step 6 4189 <sparsity:sparsity for geom step 6 4190 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4191 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4192refcount: 1> 4193new_DM -- step: 6 4194Re-using DM from previous geometries... 4195Number of DMs in history: 1 4196 DM extrapolation coefficients: 41971 1.00000 4198New DM after history re-use: 4199<dSpData2D:SpM extrapolated using coords 4200 <sparsity:sparsity for geom step 6 4201 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4202 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4203refcount: 1> 4204No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4205New grid distribution: 1 4206 1 1: 25 1: 13 1: 5 4207 2 1: 25 1: 13 6: 10 4208 3 1: 25 1: 13 11: 15 4209 4 1: 25 1: 13 16: 20 4210 5 1: 25 14: 25 1: 5 4211 6 1: 25 14: 25 6: 10 4212 7 1: 25 14: 25 11: 15 4213 8 1: 25 14: 25 16: 20 4214 4215InitMesh: MESH = 50 x 50 x 40 = 100000 4216InitMesh: (bp) = 25 x 25 x 20 = 12500 4217InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry 4218ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4219New grid distribution: 2 4220 1 7: 25 6: 25 1: 6 4221 2 8: 25 1: 5 1: 6 4222 3 8: 25 1: 5 7: 20 4223 4 1: 7 1: 5 7: 20 4224 5 1: 6 6: 25 1: 6 4225 6 1: 7 1: 5 1: 6 4226 7 7: 25 6: 25 7: 20 4227 8 1: 6 6: 25 7: 20 4228New grid distribution: 3 4229 1 1: 9 7: 25 1: 7 4230 2 11: 25 1: 6 1: 12 4231 3 1: 9 7: 25 8: 20 4232 4 11: 25 1: 6 13: 20 4233 5 10: 25 7: 25 1: 13 4234 6 1: 10 1: 6 9: 20 4235 7 1: 10 1: 6 1: 8 4236 8 10: 25 7: 25 14: 20 4237Setting up quadratic distribution... 4238ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4239PhiOnMesh: Number of (b)points on node 0 = 2280 4240PhiOnMesh: nlist on node 0 = 5114 4241 4242 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4243 scf: 1 -465.760448 -465.761773 -465.761773 0.005365 -2.659163 0.009413 4244 scf: 2 -465.761778 -465.761778 -465.761778 0.000506 -2.657196 0.005640 4245 scf: 3 -465.761781 -465.761780 -465.761780 0.000166 -2.658290 0.001209 4246 scf: 4 -465.761780 -465.761780 -465.761780 0.000022 -2.658369 0.000849 4247 4248SCF Convergence by DM+H criterion 4249max |DM_out - DM_in| : 0.0000221775 4250max |H_out - H_in| (eV) : 0.0008488782 4251SCF cycle converged after 4 iterations 4252 4253Using DM_out to compute the final energy and forces 4254No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4255 4256siesta: E_KS(eV) = -465.7618 4257 4258siesta: Atomic forces (eV/Ang): 4259 1 -0.396684 2.083082 -0.473984 4260 2 -0.083325 -0.976392 0.100803 4261 3 0.449123 -1.070300 0.169663 4262---------------------------------------- 4263 Tot -0.030886 0.036390 -0.203518 4264---------------------------------------- 4265 Max 2.083082 4266 Res 0.886174 sqrt( Sum f_i^2 / 3N ) 4267---------------------------------------- 4268 Max 2.083082 constrained 4269 4270Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.33 4.83 -0.85 -0.85 0.13 -0.79 4271(Free)E + p*V (eV/cell) -466.2144 4272Target enthalpy (eV/cell) -465.7618 4273 4274siesta: Stress tensor (static) (eV/Ang**3): 4275 0.000941 -0.000488 0.000165 4276 -0.000489 0.003102 -0.000414 4277 0.000162 -0.000413 -0.000327 4278 4279siesta: Pressure (static): -1.98432115 kBar 4280 4281siesta: Stress tensor (total) (eV/Ang**3): 4282 0.000831 -0.000494 0.000083 4283 -0.000495 0.003018 -0.000529 4284 0.000080 -0.000528 -0.000534 4285 4286siesta: Pressure (total): -1.77029706 kBar 4287 Anneal: Kinetic Energy= 6.0810660255428651E-003 4288 Anneal: Velocity scale factor = 0.99899949949937417 4289 Anneal: Cell scale factor = 1.0000016963284888 4290 4291siesta: Temp_ion = 319.416 K 4292 4293 ==================================== 4294 Begin MD step = 7 4295 ==================================== 4296 4297outcoor: Atomic coordinates (Ang): 4298 0.00751403 -0.00755690 0.00901155 1 1 O 4299 0.67602444 0.72697664 0.00111937 2 2 H 4300 -0.79692362 0.56513303 -0.15381357 2 3 H 4301 4302outcell: Unit cell vectors (Ang): 4303 8.000752 0.000000 0.000000 4304 0.000000 7.999330 0.000000 4305 0.000000 0.000000 6.400339 4306 4307outcell: Cell vector modules (Ang) : 8.000752 7.999330 6.400339 4308outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4309outcell: Cell volume (Ang**3) : 409.6259 4310<dSpData1D:S at geom step 7 4311 <sparsity:sparsity for geom step 7 4312 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4313 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4314refcount: 1> 4315new_DM -- step: 7 4316Re-using DM from previous geometries... 4317Number of DMs in history: 1 4318 DM extrapolation coefficients: 43191 1.00000 4320New DM after history re-use: 4321<dSpData2D:SpM extrapolated using coords 4322 <sparsity:sparsity for geom step 7 4323 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4324 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4325refcount: 1> 4326No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4327New grid distribution: 1 4328 1 1: 25 1: 13 1: 5 4329 2 1: 25 1: 13 6: 10 4330 3 1: 25 1: 13 11: 15 4331 4 1: 25 1: 13 16: 20 4332 5 1: 25 14: 25 1: 5 4333 6 1: 25 14: 25 6: 10 4334 7 1: 25 14: 25 11: 15 4335 8 1: 25 14: 25 16: 20 4336 4337InitMesh: MESH = 50 x 50 x 40 = 100000 4338InitMesh: (bp) = 25 x 25 x 20 = 12500 4339InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry 4340ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4341New grid distribution: 2 4342 1 7: 25 6: 25 1: 6 4343 2 8: 25 1: 5 1: 6 4344 3 8: 25 1: 5 7: 20 4345 4 1: 7 1: 5 7: 20 4346 5 1: 6 6: 25 1: 6 4347 6 1: 7 1: 5 1: 6 4348 7 7: 25 6: 25 7: 20 4349 8 1: 6 6: 25 7: 20 4350New grid distribution: 3 4351 1 1: 9 7: 25 1: 7 4352 2 11: 25 1: 6 1: 12 4353 3 1: 9 7: 25 8: 20 4354 4 11: 25 1: 6 13: 20 4355 5 10: 25 7: 25 1: 13 4356 6 1: 10 1: 6 9: 20 4357 7 1: 10 1: 6 1: 8 4358 8 10: 25 7: 25 14: 20 4359Setting up quadratic distribution... 4360ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4361PhiOnMesh: Number of (b)points on node 0 = 2280 4362PhiOnMesh: nlist on node 0 = 5106 4363 4364 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4365 scf: 1 -465.758268 -465.762828 -465.762828 0.005327 -2.656771 0.012717 4366 scf: 2 -465.762805 -465.762826 -465.762826 0.000681 -2.649378 0.021557 4367 scf: 3 -465.762841 -465.762837 -465.762837 0.000392 -2.653978 0.001993 4368 scf: 4 -465.762838 -465.762838 -465.762838 0.000045 -2.654007 0.001392 4369 scf: 5 -465.762838 -465.762838 -465.762838 0.000075 -2.654000 0.000335 4370 4371SCF Convergence by DM+H criterion 4372max |DM_out - DM_in| : 0.0000746354 4373max |H_out - H_in| (eV) : 0.0003346497 4374SCF cycle converged after 5 iterations 4375 4376Using DM_out to compute the final energy and forces 4377No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4378 4379siesta: E_KS(eV) = -465.7628 4380 4381siesta: Atomic forces (eV/Ang): 4382 1 -0.469598 2.043068 -0.492320 4383 2 -0.036517 -0.927917 0.103104 4384 3 0.475322 -1.080429 0.179892 4385---------------------------------------- 4386 Tot -0.030794 0.034722 -0.209324 4387---------------------------------------- 4388 Max 2.043068 4389 Res 0.877854 sqrt( Sum f_i^2 / 3N ) 4390---------------------------------------- 4391 Max 2.043068 constrained 4392 4393Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.30 4.69 -0.83 -0.90 0.17 -0.99 4394(Free)E + p*V (eV/cell) -466.2031 4395Target enthalpy (eV/cell) -465.7628 4396 4397siesta: Stress tensor (static) (eV/Ang**3): 4398 0.000920 -0.000602 0.000183 4399 -0.000602 0.003022 -0.000431 4400 0.000182 -0.000431 -0.000318 4401 4402siesta: Pressure (static): -1.93577921 kBar 4403 4404siesta: Stress tensor (total) (eV/Ang**3): 4405 0.000814 -0.000619 0.000109 4406 -0.000619 0.002929 -0.000559 4407 0.000108 -0.000559 -0.000519 4408 4409siesta: Pressure (total): -1.72201961 kBar 4410 Anneal: Kinetic Energy= 6.1336195800994102E-003 4411 Anneal: Velocity scale factor = 0.99899949949937417 4412 Anneal: Cell scale factor = 1.0000016476874858 4413 4414siesta: Temp_ion = 322.177 K 4415 4416 ==================================== 4417 Begin MD step = 8 4418 ==================================== 4419 4420outcoor: Atomic coordinates (Ang): 4421 0.00782253 -0.00735340 0.00925467 1 1 O 4422 0.67273544 0.72797993 0.00151811 2 2 H 4423 -0.79871341 0.56107528 -0.15919780 2 3 H 4424 4425outcell: Unit cell vectors (Ang): 4426 8.000731 0.000000 0.000000 4427 0.000000 7.999255 0.000000 4428 0.000000 0.000000 6.400350 4429 4430outcell: Cell vector modules (Ang) : 8.000731 7.999255 6.400350 4431outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4432outcell: Cell volume (Ang**3) : 409.6217 4433<dSpData1D:S at geom step 8 4434 <sparsity:sparsity for geom step 8 4435 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4436 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4437refcount: 1> 4438new_DM -- step: 8 4439Re-using DM from previous geometries... 4440Number of DMs in history: 1 4441 DM extrapolation coefficients: 44421 1.00000 4443New DM after history re-use: 4444<dSpData2D:SpM extrapolated using coords 4445 <sparsity:sparsity for geom step 8 4446 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4447 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4448refcount: 1> 4449No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4450New grid distribution: 1 4451 1 1: 25 1: 13 1: 5 4452 2 1: 25 1: 13 6: 10 4453 3 1: 25 1: 13 11: 15 4454 4 1: 25 1: 13 16: 20 4455 5 1: 25 14: 25 1: 5 4456 6 1: 25 14: 25 6: 10 4457 7 1: 25 14: 25 11: 15 4458 8 1: 25 14: 25 16: 20 4459 4460InitMesh: MESH = 50 x 50 x 40 = 100000 4461InitMesh: (bp) = 25 x 25 x 20 = 12500 4462InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry 4463ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4464New grid distribution: 2 4465 1 7: 25 6: 25 1: 6 4466 2 8: 25 1: 5 1: 6 4467 3 8: 25 1: 5 7: 20 4468 4 1: 7 1: 5 7: 20 4469 5 1: 6 6: 25 1: 6 4470 6 1: 7 1: 5 1: 6 4471 7 7: 25 6: 25 7: 20 4472 8 1: 6 6: 25 7: 20 4473New grid distribution: 3 4474 1 1: 9 7: 25 1: 7 4475 2 11: 25 1: 6 1: 12 4476 3 1: 9 7: 25 8: 20 4477 4 11: 25 1: 6 13: 20 4478 5 10: 25 7: 25 1: 13 4479 6 1: 10 1: 6 9: 20 4480 7 1: 10 1: 6 1: 8 4481 8 10: 25 7: 25 14: 20 4482Setting up quadratic distribution... 4483ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4484PhiOnMesh: Number of (b)points on node 0 = 2280 4485PhiOnMesh: nlist on node 0 = 5091 4486 4487 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4488 scf: 1 -465.756950 -465.764658 -465.764658 0.005318 -2.651203 0.019893 4489 scf: 2 -465.764588 -465.764645 -465.764645 0.000999 -2.639320 0.034598 4490 scf: 3 -465.764681 -465.764672 -465.764672 0.000600 -2.646847 0.002193 4491 scf: 4 -465.764672 -465.764672 -465.764672 0.000048 -2.646818 0.001522 4492 scf: 5 -465.764673 -465.764672 -465.764672 0.000085 -2.646726 0.000338 4493 4494SCF Convergence by DM+H criterion 4495max |DM_out - DM_in| : 0.0000849654 4496max |H_out - H_in| (eV) : 0.0003375570 4497SCF cycle converged after 5 iterations 4498 4499Using DM_out to compute the final energy and forces 4500No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4501 4502siesta: E_KS(eV) = -465.7647 4503 4504siesta: Atomic forces (eV/Ang): 4505 1 -0.538884 1.984246 -0.507760 4506 2 0.016721 -0.869775 0.105408 4507 3 0.490756 -1.081470 0.187456 4508---------------------------------------- 4509 Tot -0.031406 0.033001 -0.214896 4510---------------------------------------- 4511 Max 1.984246 4512 Res 0.862742 sqrt( Sum f_i^2 / 3N ) 4513---------------------------------------- 4514 Max 1.984246 constrained 4515 4516Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.23 4.49 -0.81 -0.94 0.21 -1.18 4517(Free)E + p*V (eV/cell) -466.1833 4518Target enthalpy (eV/cell) -465.7647 4519 4520siesta: Stress tensor (static) (eV/Ang**3): 4521 0.000870 -0.000712 0.000196 4522 -0.000712 0.002909 -0.000445 4523 0.000195 -0.000445 -0.000310 4524 4525siesta: Pressure (static): -1.85295337 kBar 4526 4527siesta: Stress tensor (total) (eV/Ang**3): 4528 0.000768 -0.000739 0.000131 4529 -0.000739 0.002802 -0.000586 4530 0.000130 -0.000586 -0.000505 4531 4532siesta: Pressure (total): -1.63734430 kBar 4533 Anneal: Kinetic Energy= 6.2428562696242784E-003 4534 Anneal: Velocity scale factor = 0.99899949949937417 4535 Anneal: Cell scale factor = 1.0000016034015460 4536 4537siesta: Temp_ion = 327.914 K 4538 4539 ==================================== 4540 Begin MD step = 9 4541 ==================================== 4542 4543outcoor: Atomic coordinates (Ang): 4544 0.00811751 -0.00710284 0.00948515 1 1 O 4545 0.66945947 0.72865185 0.00195601 2 2 H 4546 -0.80031373 0.55661609 -0.16450023 2 3 H 4547 4548outcell: Unit cell vectors (Ang): 4549 8.000711 0.000000 0.000000 4550 0.000000 7.999184 0.000000 4551 0.000000 0.000000 6.400360 4552 4553outcell: Cell vector modules (Ang) : 8.000711 7.999184 6.400360 4554outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4555outcell: Cell volume (Ang**3) : 409.6177 4556<dSpData1D:S at geom step 9 4557 <sparsity:sparsity for geom step 9 4558 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4559 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4560refcount: 1> 4561new_DM -- step: 9 4562Re-using DM from previous geometries... 4563Number of DMs in history: 1 4564 DM extrapolation coefficients: 45651 1.00000 4566New DM after history re-use: 4567<dSpData2D:SpM extrapolated using coords 4568 <sparsity:sparsity for geom step 9 4569 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4570 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4571refcount: 1> 4572No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4573New grid distribution: 1 4574 1 1: 25 1: 13 1: 5 4575 2 1: 25 1: 13 6: 10 4576 3 1: 25 1: 13 11: 15 4577 4 1: 25 1: 13 16: 20 4578 5 1: 25 14: 25 1: 5 4579 6 1: 25 14: 25 6: 10 4580 7 1: 25 14: 25 11: 15 4581 8 1: 25 14: 25 16: 20 4582 4583InitMesh: MESH = 50 x 50 x 40 = 100000 4584InitMesh: (bp) = 25 x 25 x 20 = 12500 4585InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry 4586ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4587New grid distribution: 2 4588 1 7: 25 6: 25 1: 6 4589 2 8: 25 1: 5 1: 6 4590 3 8: 25 1: 5 7: 20 4591 4 1: 7 1: 5 7: 20 4592 5 1: 6 6: 25 1: 6 4593 6 1: 7 1: 5 1: 6 4594 7 7: 25 6: 25 7: 20 4595 8 1: 6 6: 25 7: 20 4596New grid distribution: 3 4597 1 1: 9 7: 25 1: 7 4598 2 11: 25 1: 6 1: 12 4599 3 1: 9 7: 25 8: 20 4600 4 11: 25 1: 6 13: 20 4601 5 10: 25 7: 25 1: 13 4602 6 1: 10 1: 6 9: 20 4603 7 1: 10 1: 6 1: 8 4604 8 10: 25 7: 25 14: 20 4605Setting up quadratic distribution... 4606ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4607PhiOnMesh: Number of (b)points on node 0 = 2280 4608PhiOnMesh: nlist on node 0 = 5102 4609 4610 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4611 scf: 1 -465.756463 -465.767178 -465.767178 0.005274 -2.642902 0.027606 4612 scf: 2 -465.767036 -465.767148 -465.767148 0.001322 -2.626358 0.048103 4613 scf: 3 -465.767216 -465.767198 -465.767198 0.000807 -2.636906 0.002344 4614 scf: 4 -465.767199 -465.767199 -465.767199 0.000048 -2.636832 0.001559 4615 scf: 5 -465.767199 -465.767199 -465.767199 0.000088 -2.636661 0.000335 4616 4617SCF Convergence by DM+H criterion 4618max |DM_out - DM_in| : 0.0000880256 4619max |H_out - H_in| (eV) : 0.0003351416 4620SCF cycle converged after 5 iterations 4621 4622Using DM_out to compute the final energy and forces 4623No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4624 4625siesta: E_KS(eV) = -465.7672 4626 4627siesta: Atomic forces (eV/Ang): 4628 1 -0.603439 1.906557 -0.520020 4629 2 0.075805 -0.802572 0.107426 4630 3 0.495582 -1.073263 0.192874 4631---------------------------------------- 4632 Tot -0.032051 0.030722 -0.219721 4633---------------------------------------- 4634 Max 1.906557 4635 Res 0.841006 sqrt( Sum f_i^2 / 3N ) 4636---------------------------------------- 4637 Max 1.906557 constrained 4638 4639Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.11 4.23 -0.79 -0.97 0.24 -1.37 4640(Free)E + p*V (eV/cell) -466.1552 4641Target enthalpy (eV/cell) -465.7672 4642 4643siesta: Stress tensor (static) (eV/Ang**3): 4644 0.000790 -0.000817 0.000206 4645 -0.000817 0.002766 -0.000454 4646 0.000204 -0.000454 -0.000303 4647 4648siesta: Pressure (static): -1.73705153 kBar 4649 4650siesta: Stress tensor (total) (eV/Ang**3): 4651 0.000693 -0.000852 0.000149 4652 -0.000852 0.002640 -0.000607 4653 0.000148 -0.000607 -0.000492 4654 4655siesta: Pressure (total): -1.51760052 kBar 4656 Anneal: Kinetic Energy= 6.4032494271688877E-003 4657 Anneal: Velocity scale factor = 0.99899949949937417 4658 Anneal: Cell scale factor = 1.0000015623308072 4659 4660siesta: Temp_ion = 336.339 K 4661 4662 ==================================== 4663 Begin MD step = 10 4664 ==================================== 4665 4666outcoor: Atomic coordinates (Ang): 4667 0.00839747 -0.00680718 0.00970272 1 1 O 4668 0.66621895 0.72901863 0.00243374 2 2 H 4669 -0.80172320 0.55175944 -0.16971895 2 3 H 4670 4671outcell: Unit cell vectors (Ang): 4672 8.000693 0.000000 0.000000 4673 0.000000 7.999117 0.000000 4674 0.000000 0.000000 6.400370 4675 4676outcell: Cell vector modules (Ang) : 8.000693 7.999117 6.400370 4677outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4678outcell: Cell volume (Ang**3) : 409.6140 4679<dSpData1D:S at geom step 10 4680 <sparsity:sparsity for geom step 10 4681 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4682 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4683refcount: 1> 4684new_DM -- step: 10 4685Re-using DM from previous geometries... 4686Number of DMs in history: 1 4687 DM extrapolation coefficients: 46881 1.00000 4689New DM after history re-use: 4690<dSpData2D:SpM extrapolated using coords 4691 <sparsity:sparsity for geom step 10 4692 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4693 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4694refcount: 1> 4695No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4696New grid distribution: 1 4697 1 1: 25 1: 13 1: 5 4698 2 1: 25 1: 13 6: 10 4699 3 1: 25 1: 13 11: 15 4700 4 1: 25 1: 13 16: 20 4701 5 1: 25 14: 25 1: 5 4702 6 1: 25 14: 25 6: 10 4703 7 1: 25 14: 25 11: 15 4704 8 1: 25 14: 25 16: 20 4705 4706InitMesh: MESH = 50 x 50 x 40 = 100000 4707InitMesh: (bp) = 25 x 25 x 20 = 12500 4708InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry 4709ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4710New grid distribution: 2 4711 1 7: 25 6: 25 1: 6 4712 2 8: 25 1: 5 1: 6 4713 3 8: 25 1: 5 7: 20 4714 4 1: 7 1: 5 7: 20 4715 5 1: 6 6: 25 1: 6 4716 6 1: 7 1: 5 1: 6 4717 7 7: 25 6: 25 7: 20 4718 8 1: 6 6: 25 7: 20 4719New grid distribution: 3 4720 1 1: 9 7: 25 1: 7 4721 2 11: 25 1: 6 1: 12 4722 3 1: 9 7: 25 8: 20 4723 4 11: 25 1: 6 13: 20 4724 5 10: 25 7: 25 1: 13 4725 6 1: 10 1: 6 9: 20 4726 7 1: 10 1: 6 1: 8 4727 8 10: 25 7: 25 14: 20 4728Setting up quadratic distribution... 4729ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4730PhiOnMesh: Number of (b)points on node 0 = 2280 4731PhiOnMesh: nlist on node 0 = 5084 4732 4733 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4734 scf: 1 -465.756776 -465.770307 -465.770307 0.005230 -2.631835 0.034902 4735 scf: 2 -465.770077 -465.770255 -465.770255 0.001624 -2.610863 0.060775 4736 scf: 3 -465.770364 -465.770336 -465.770336 0.000998 -2.624262 0.002418 4737 scf: 4 -465.770337 -465.770336 -465.770336 0.000048 -2.624148 0.001564 4738 scf: 5 -465.770337 -465.770337 -465.770337 0.000088 -2.623906 0.000342 4739 4740SCF Convergence by DM+H criterion 4741max |DM_out - DM_in| : 0.0000883723 4742max |H_out - H_in| (eV) : 0.0003415857 4743SCF cycle converged after 5 iterations 4744 4745Using DM_out to compute the final energy and forces 4746No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4747 4748siesta: E_KS(eV) = -465.7703 4749 4750siesta: Atomic forces (eV/Ang): 4751 1 -0.662180 1.811984 -0.528749 4752 2 0.140078 -0.726993 0.109144 4753 3 0.489775 -1.055977 0.195960 4754---------------------------------------- 4755 Tot -0.032327 0.029013 -0.223645 4756---------------------------------------- 4757 Max 1.811984 4758 Res 0.813413 sqrt( Sum f_i^2 / 3N ) 4759---------------------------------------- 4760 Max 1.811984 constrained 4761 4762Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.94 3.92 -0.77 -1.00 0.26 -1.53 4763(Free)E + p*V (eV/cell) -466.1193 4764Target enthalpy (eV/cell) -465.7703 4765 4766siesta: Stress tensor (static) (eV/Ang**3): 4767 0.000679 -0.000916 0.000211 4768 -0.000916 0.002595 -0.000458 4769 0.000210 -0.000458 -0.000297 4770 4771siesta: Pressure (static): -1.59005315 kBar 4772 4773siesta: Stress tensor (total) (eV/Ang**3): 4774 0.000589 -0.000958 0.000163 4775 -0.000958 0.002447 -0.000622 4776 0.000162 -0.000622 -0.000480 4777 4778siesta: Pressure (total): -1.36496198 kBar 4779 Anneal: Kinetic Energy= 6.6071739245897676E-003 4780 Anneal: Velocity scale factor = 0.99899949949937417 4781 Anneal: Cell scale factor = 1.0000015232679393 4782 4783siesta: Temp_ion = 347.051 K 4784 4785 ==================================== 4786 Begin MD step = 11 4787 ==================================== 4788 4789outcoor: Atomic coordinates (Ang): 4790 0.00866103 -0.00646877 0.00990721 1 1 O 4791 0.66303823 0.72910960 0.00295189 2 2 H 4792 -0.80294450 0.54651272 -0.17485298 2 3 H 4793 4794outcell: Unit cell vectors (Ang): 4795 8.000678 0.000000 0.000000 4796 0.000000 7.999055 0.000000 4797 0.000000 0.000000 6.400380 4798 4799outcell: Cell vector modules (Ang) : 8.000678 7.999055 6.400380 4800outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4801outcell: Cell volume (Ang**3) : 409.6106 4802<dSpData1D:S at geom step 11 4803 <sparsity:sparsity for geom step 11 4804 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4805 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4806refcount: 1> 4807new_DM -- step: 11 4808Re-using DM from previous geometries... 4809Number of DMs in history: 1 4810 DM extrapolation coefficients: 48111 1.00000 4812New DM after history re-use: 4813<dSpData2D:SpM extrapolated using coords 4814 <sparsity:sparsity for geom step 11 4815 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4816 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4817refcount: 1> 4818No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4819New grid distribution: 1 4820 1 1: 25 1: 13 1: 5 4821 2 1: 25 1: 13 6: 10 4822 3 1: 25 1: 13 11: 15 4823 4 1: 25 1: 13 16: 20 4824 5 1: 25 14: 25 1: 5 4825 6 1: 25 14: 25 6: 10 4826 7 1: 25 14: 25 11: 15 4827 8 1: 25 14: 25 16: 20 4828 4829InitMesh: MESH = 50 x 50 x 40 = 100000 4830InitMesh: (bp) = 25 x 25 x 20 = 12500 4831InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry 4832ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4833New grid distribution: 2 4834 1 7: 25 6: 25 1: 6 4835 2 8: 25 1: 5 1: 6 4836 3 8: 25 1: 5 7: 20 4837 4 1: 7 1: 5 7: 20 4838 5 1: 6 6: 25 1: 6 4839 6 1: 7 1: 5 1: 6 4840 7 7: 25 6: 25 7: 20 4841 8 1: 6 6: 25 7: 20 4842New grid distribution: 3 4843 1 1: 10 7: 25 1: 7 4844 2 11: 25 1: 6 1: 12 4845 3 1: 10 7: 25 8: 20 4846 4 11: 25 1: 6 13: 20 4847 5 11: 25 7: 25 1: 13 4848 6 1: 10 1: 6 9: 20 4849 7 1: 10 1: 6 1: 8 4850 8 11: 25 7: 25 14: 20 4851Setting up quadratic distribution... 4852ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4853PhiOnMesh: Number of (b)points on node 0 = 2280 4854PhiOnMesh: nlist on node 0 = 5093 4855 4856 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4857 scf: 1 -465.757806 -465.773910 -465.773910 0.005186 -2.618096 0.041694 4858 scf: 2 -465.773581 -465.773835 -465.773835 0.001902 -2.592980 0.072454 4859 scf: 3 -465.773989 -465.773949 -465.773949 0.001173 -2.609029 0.002466 4860 scf: 4 -465.773950 -465.773949 -465.773949 0.000047 -2.608880 0.001557 4861 scf: 5 -465.773950 -465.773950 -465.773950 0.000087 -2.608575 0.000392 4862 4863SCF Convergence by DM+H criterion 4864max |DM_out - DM_in| : 0.0000874975 4865max |H_out - H_in| (eV) : 0.0003924647 4866SCF cycle converged after 5 iterations 4867 4868Using DM_out to compute the final energy and forces 4869No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4870 4871siesta: E_KS(eV) = -465.7739 4872 4873siesta: Atomic forces (eV/Ang): 4874 1 -0.714669 1.699556 -0.534310 4875 2 0.208437 -0.643973 0.110547 4876 3 0.473340 -1.029796 0.196507 4877---------------------------------------- 4878 Tot -0.032892 0.025787 -0.227256 4879---------------------------------------- 4880 Max 1.699556 4881 Res 0.780188 sqrt( Sum f_i^2 / 3N ) 4882---------------------------------------- 4883 Max 1.699556 constrained 4884 4885Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.73 3.56 -0.75 -1.01 0.27 -1.69 4886(Free)E + p*V (eV/cell) -466.0754 4887Target enthalpy (eV/cell) -465.7739 4888 4889siesta: Stress tensor (static) (eV/Ang**3): 4890 0.000542 -0.001009 0.000211 4891 -0.001009 0.002393 -0.000458 4892 0.000209 -0.000458 -0.000292 4893 4894siesta: Pressure (static): -1.41143459 kBar 4895 4896siesta: Stress tensor (total) (eV/Ang**3): 4897 0.000457 -0.001055 0.000171 4898 -0.001055 0.002220 -0.000633 4899 0.000170 -0.000633 -0.000469 4900 4901siesta: Pressure (total): -1.17917309 kBar 4902 Anneal: Kinetic Energy= 6.8455362066189018E-003 4903 Anneal: Velocity scale factor = 0.99899949949937417 4904 Anneal: Cell scale factor = 1.0000014891975457 4905 4906siesta: Temp_ion = 359.571 K 4907 4908 ==================================== 4909 Begin MD step = 12 4910 ==================================== 4911 4912outcoor: Atomic coordinates (Ang): 4913 0.00890697 -0.00609039 0.01009852 1 1 O 4914 0.65994317 0.72895685 0.00351089 2 2 H 4915 -0.80398429 0.54088669 -0.17990227 2 3 H 4916 4917outcell: Unit cell vectors (Ang): 4918 8.000666 0.000000 0.000000 4919 0.000000 7.998999 0.000000 4920 0.000000 0.000000 6.400389 4921 4922outcell: Cell vector modules (Ang) : 8.000666 7.998999 6.400389 4923outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 4924outcell: Cell volume (Ang**3) : 409.6078 4925<dSpData1D:S at geom step 12 4926 <sparsity:sparsity for geom step 12 4927 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 4928 <dData1D:(new from dSpData1D) n=69, refcount: 1> 4929refcount: 1> 4930new_DM -- step: 12 4931Re-using DM from previous geometries... 4932Number of DMs in history: 1 4933 DM extrapolation coefficients: 49341 1.00000 4935New DM after history re-use: 4936<dSpData2D:SpM extrapolated using coords 4937 <sparsity:sparsity for geom step 12 4938 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 4939 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 4940refcount: 1> 4941No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4942New grid distribution: 1 4943 1 1: 25 1: 13 1: 5 4944 2 1: 25 1: 13 6: 10 4945 3 1: 25 1: 13 11: 15 4946 4 1: 25 1: 13 16: 20 4947 5 1: 25 14: 25 1: 5 4948 6 1: 25 14: 25 6: 10 4949 7 1: 25 14: 25 11: 15 4950 8 1: 25 14: 25 16: 20 4951 4952InitMesh: MESH = 50 x 50 x 40 = 100000 4953InitMesh: (bp) = 25 x 25 x 20 = 12500 4954InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry 4955ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 4956New grid distribution: 2 4957 1 7: 25 6: 25 1: 6 4958 2 8: 25 1: 5 1: 6 4959 3 8: 25 1: 5 7: 20 4960 4 1: 7 1: 5 7: 20 4961 5 1: 6 6: 25 1: 6 4962 6 1: 7 1: 5 1: 6 4963 7 7: 25 6: 25 7: 20 4964 8 1: 6 6: 25 7: 20 4965New grid distribution: 3 4966 1 1: 10 7: 25 1: 7 4967 2 11: 25 1: 6 1: 12 4968 3 1: 10 7: 25 8: 20 4969 4 11: 25 1: 6 13: 20 4970 5 11: 25 7: 25 1: 13 4971 6 1: 10 1: 6 9: 20 4972 7 1: 10 1: 6 1: 8 4973 8 11: 25 7: 25 14: 20 4974Setting up quadratic distribution... 4975ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 4976PhiOnMesh: Number of (b)points on node 0 = 2280 4977PhiOnMesh: nlist on node 0 = 5092 4978 4979 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 4980 scf: 1 -465.759473 -465.777862 -465.777862 0.005340 -2.601809 0.047894 4981 scf: 2 -465.777430 -465.777762 -465.777762 0.002153 -2.572885 0.082971 4982 scf: 3 -465.777963 -465.777911 -465.777911 0.001329 -2.591352 0.002504 4983 scf: 4 -465.777913 -465.777912 -465.777912 0.000046 -2.591172 0.001546 4984 scf: 5 -465.777913 -465.777912 -465.777912 0.000086 -2.590810 0.000444 4985 4986SCF Convergence by DM+H criterion 4987max |DM_out - DM_in| : 0.0000859185 4988max |H_out - H_in| (eV) : 0.0004441956 4989SCF cycle converged after 5 iterations 4990 4991Using DM_out to compute the final energy and forces 4992No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 4993 4994siesta: E_KS(eV) = -465.7779 4995 4996siesta: Atomic forces (eV/Ang): 4997 1 -0.759407 1.571241 -0.535924 4998 2 0.279524 -0.554649 0.111655 4999 3 0.446446 -0.995113 0.194317 5000---------------------------------------- 5001 Tot -0.033438 0.021478 -0.229952 5002---------------------------------------- 5003 Max 1.571241 5004 Res 0.742239 sqrt( Sum f_i^2 / 3N ) 5005---------------------------------------- 5006 Max 1.571241 constrained 5007 5008Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.48 3.15 -0.74 -1.02 0.28 -1.83 5009(Free)E + p*V (eV/cell) -466.0245 5010Target enthalpy (eV/cell) -465.7779 5011 5012siesta: Stress tensor (static) (eV/Ang**3): 5013 0.000380 -0.001091 0.000205 5014 -0.001091 0.002165 -0.000453 5015 0.000204 -0.000453 -0.000289 5016 5017siesta: Pressure (static): -1.20505678 kBar 5018 5019siesta: Stress tensor (total) (eV/Ang**3): 5020 0.000302 -0.001140 0.000174 5021 -0.001140 0.001964 -0.000637 5022 0.000173 -0.000637 -0.000460 5023 5024siesta: Pressure (total): -0.96441446 kBar 5025 Anneal: Kinetic Energy= 7.1083416508490238E-003 5026 Anneal: Velocity scale factor = 0.99899949949937417 5027 Anneal: Cell scale factor = 1.0000014596444629 5028 5029siesta: Temp_ion = 373.375 K 5030 5031 ==================================== 5032 Begin MD step = 13 5033 ==================================== 5034 5035outcoor: Atomic coordinates (Ang): 5036 0.00913425 -0.00567519 0.01027661 1 1 O 5037 0.65696056 0.72859480 0.00411110 2 2 H 5038 -0.80485320 0.53489531 -0.18486782 2 3 H 5039 5040outcell: Unit cell vectors (Ang): 5041 8.000658 0.000000 0.000000 5042 0.000000 7.998949 0.000000 5043 0.000000 0.000000 6.400399 5044 5045outcell: Cell vector modules (Ang) : 8.000658 7.998949 6.400399 5046outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5047outcell: Cell volume (Ang**3) : 409.6054 5048<dSpData1D:S at geom step 13 5049 <sparsity:sparsity for geom step 13 5050 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5051 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5052refcount: 1> 5053new_DM -- step: 13 5054Re-using DM from previous geometries... 5055Number of DMs in history: 1 5056 DM extrapolation coefficients: 50571 1.00000 5058New DM after history re-use: 5059<dSpData2D:SpM extrapolated using coords 5060 <sparsity:sparsity for geom step 13 5061 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5062 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5063refcount: 1> 5064No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5065New grid distribution: 1 5066 1 1: 25 1: 13 1: 5 5067 2 1: 25 1: 13 6: 10 5068 3 1: 25 1: 13 11: 15 5069 4 1: 25 1: 13 16: 20 5070 5 1: 25 14: 25 1: 5 5071 6 1: 25 14: 25 6: 10 5072 7 1: 25 14: 25 11: 15 5073 8 1: 25 14: 25 16: 20 5074 5075InitMesh: MESH = 50 x 50 x 40 = 100000 5076InitMesh: (bp) = 25 x 25 x 20 = 12500 5077InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry 5078ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5079New grid distribution: 2 5080 1 7: 25 6: 25 1: 6 5081 2 8: 25 1: 5 1: 6 5082 3 8: 25 1: 5 7: 20 5083 4 1: 7 1: 5 7: 20 5084 5 1: 6 6: 25 1: 6 5085 6 1: 7 1: 5 1: 6 5086 7 7: 25 6: 25 7: 20 5087 8 1: 6 6: 25 7: 20 5088New grid distribution: 3 5089 1 1: 10 7: 25 1: 7 5090 2 11: 25 1: 6 1: 12 5091 3 1: 10 7: 25 8: 20 5092 4 11: 25 1: 6 13: 20 5093 5 11: 25 7: 25 1: 13 5094 6 1: 10 1: 6 9: 20 5095 7 1: 10 1: 6 1: 8 5096 8 11: 25 7: 25 14: 20 5097Setting up quadratic distribution... 5098ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5099PhiOnMesh: Number of (b)points on node 0 = 2280 5100PhiOnMesh: nlist on node 0 = 5092 5101 5102 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5103 scf: 1 -465.761664 -465.782006 -465.782006 0.005784 -2.583108 0.053422 5104 scf: 2 -465.781478 -465.781887 -465.781887 0.002373 -2.550760 0.092209 5105 scf: 3 -465.782130 -465.782065 -465.782065 0.001465 -2.571385 0.002537 5106 scf: 4 -465.782067 -465.782066 -465.782066 0.000046 -2.571176 0.001531 5107 scf: 5 -465.782067 -465.782066 -465.782066 0.000087 -2.570763 0.000496 5108 5109SCF Convergence by DM+H criterion 5110max |DM_out - DM_in| : 0.0000868952 5111max |H_out - H_in| (eV) : 0.0004956762 5112SCF cycle converged after 5 iterations 5113 5114Using DM_out to compute the final energy and forces 5115No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5116 5117siesta: E_KS(eV) = -465.7821 5118 5119siesta: Atomic forces (eV/Ang): 5120 1 -0.796277 1.430085 -0.533844 5121 2 0.352237 -0.460271 0.112404 5122 3 0.409637 -0.952241 0.189323 5123---------------------------------------- 5124 Tot -0.034403 0.017573 -0.232118 5125---------------------------------------- 5126 Max 1.430085 5127 Res 0.701043 sqrt( Sum f_i^2 / 3N ) 5128---------------------------------------- 5129 Max 1.430085 constrained 5130 5131Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.20 2.71 -0.73 -1.02 0.27 -1.95 5132(Free)E + p*V (eV/cell) -465.9682 5133Target enthalpy (eV/cell) -465.7821 5134 5135siesta: Stress tensor (static) (eV/Ang**3): 5136 0.000197 -0.001165 0.000194 5137 -0.001165 0.001921 -0.000443 5138 0.000193 -0.000443 -0.000287 5139 5140siesta: Pressure (static): -0.97803831 kBar 5141 5142siesta: Stress tensor (total) (eV/Ang**3): 5143 0.000127 -0.001214 0.000171 5144 -0.001215 0.001689 -0.000635 5145 0.000169 -0.000635 -0.000453 5146 5147siesta: Pressure (total): -0.72815606 kBar 5148 Anneal: Kinetic Energy= 7.3852243787520724E-003 5149 Anneal: Velocity scale factor = 0.99899949949937417 5150 Anneal: Cell scale factor = 1.0000014367829717 5151 5152siesta: Temp_ion = 387.919 K 5153 5154 ==================================== 5155 Begin MD step = 14 5156 ==================================== 5157 5158outcoor: Atomic coordinates (Ang): 5159 0.00934203 -0.00522661 0.01044158 1 1 O 5160 0.65411779 0.72805967 0.00475270 2 2 H 5161 -0.80556556 0.52855555 -0.18975170 2 3 H 5162 5163outcell: Unit cell vectors (Ang): 5164 8.000655 0.000000 0.000000 5165 0.000000 7.998907 0.000000 5166 0.000000 0.000000 6.400408 5167 5168outcell: Cell vector modules (Ang) : 8.000655 7.998907 6.400408 5169outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5170outcell: Cell volume (Ang**3) : 409.6037 5171<dSpData1D:S at geom step 14 5172 <sparsity:sparsity for geom step 14 5173 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5174 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5175refcount: 1> 5176new_DM -- step: 14 5177Re-using DM from previous geometries... 5178Number of DMs in history: 1 5179 DM extrapolation coefficients: 51801 1.00000 5181New DM after history re-use: 5182<dSpData2D:SpM extrapolated using coords 5183 <sparsity:sparsity for geom step 14 5184 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5185 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5186refcount: 1> 5187No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5188New grid distribution: 1 5189 1 1: 25 1: 13 1: 5 5190 2 1: 25 1: 13 6: 10 5191 3 1: 25 1: 13 11: 15 5192 4 1: 25 1: 13 16: 20 5193 5 1: 25 14: 25 1: 5 5194 6 1: 25 14: 25 6: 10 5195 7 1: 25 14: 25 11: 15 5196 8 1: 25 14: 25 16: 20 5197 5198InitMesh: MESH = 50 x 50 x 40 = 100000 5199InitMesh: (bp) = 25 x 25 x 20 = 12500 5200InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry 5201ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5202New grid distribution: 2 5203 1 7: 25 6: 25 1: 6 5204 2 8: 25 1: 5 1: 6 5205 3 8: 25 1: 5 7: 20 5206 4 1: 7 1: 5 7: 20 5207 5 1: 6 6: 25 1: 6 5208 6 1: 7 1: 5 1: 6 5209 7 7: 25 6: 25 7: 20 5210 8 1: 6 6: 25 7: 20 5211New grid distribution: 3 5212 1 1: 10 7: 25 1: 7 5213 2 12: 25 1: 6 1: 12 5214 3 1: 10 7: 25 8: 20 5215 4 12: 25 1: 6 13: 20 5216 5 11: 25 7: 25 1: 13 5217 6 1: 11 1: 6 9: 20 5218 7 1: 11 1: 6 1: 8 5219 8 11: 25 7: 25 14: 20 5220Setting up quadratic distribution... 5221ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5222PhiOnMesh: Number of (b)points on node 0 = 2280 5223PhiOnMesh: nlist on node 0 = 5088 5224 5225 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5226 scf: 1 -465.764286 -465.786208 -465.786208 0.006171 -2.562145 0.058221 5227 scf: 2 -465.785581 -465.786062 -465.786062 0.002561 -2.526793 0.100065 5228 scf: 3 -465.786354 -465.786278 -465.786278 0.001579 -2.549292 0.002568 5229 scf: 4 -465.786280 -465.786279 -465.786279 0.000050 -2.549057 0.001517 5230 scf: 5 -465.786280 -465.786279 -465.786279 0.000092 -2.548602 0.000545 5231 5232SCF Convergence by DM+H criterion 5233max |DM_out - DM_in| : 0.0000921359 5234max |H_out - H_in| (eV) : 0.0005453824 5235SCF cycle converged after 5 iterations 5236 5237Using DM_out to compute the final energy and forces 5238No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5239 5240siesta: E_KS(eV) = -465.7863 5241 5242siesta: Atomic forces (eV/Ang): 5243 1 -0.823992 1.277073 -0.527929 5244 2 0.425444 -0.362104 0.112795 5245 3 0.362880 -0.901597 0.181173 5246---------------------------------------- 5247 Tot -0.035668 0.013372 -0.233961 5248---------------------------------------- 5249 Max 1.277073 5250 Res 0.657505 sqrt( Sum f_i^2 / 3N ) 5251---------------------------------------- 5252 Max 1.277073 constrained 5253 5254Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.11 2.24 -0.72 -1.01 0.25 -2.05 5255(Free)E + p*V (eV/cell) -465.9063 5256Target enthalpy (eV/cell) -465.7863 5257 5258siesta: Stress tensor (static) (eV/Ang**3): 5259 -0.000007 -0.001227 0.000177 5260 -0.001228 0.001659 -0.000428 5261 0.000176 -0.000428 -0.000287 5262 5263siesta: Pressure (static): -0.72909939 kBar 5264 5265siesta: Stress tensor (total) (eV/Ang**3): 5266 -0.000070 -0.001276 0.000160 5267 -0.001276 0.001397 -0.000628 5268 0.000158 -0.000628 -0.000448 5269 5270siesta: Pressure (total): -0.46948252 kBar 5271 Anneal: Kinetic Energy= 7.6659645590842268E-003 5272 Anneal: Velocity scale factor = 0.99899949949937417 5273 Anneal: Cell scale factor = 1.0000014222920839 5274 5275siesta: Temp_ion = 402.665 K 5276 5277 ==================================== 5278 Begin MD step = 15 5279 ==================================== 5280 5281outcoor: Atomic coordinates (Ang): 5282 0.00952969 -0.00474839 0.01059359 1 1 O 5283 0.65144236 0.72738907 0.00543577 2 2 H 5284 -0.80613949 0.52188735 -0.19455715 2 3 H 5285 5286outcell: Unit cell vectors (Ang): 5287 8.000657 0.000000 0.000000 5288 0.000000 7.998872 0.000000 5289 0.000000 0.000000 6.400417 5290 5291outcell: Cell vector modules (Ang) : 8.000657 7.998872 6.400417 5292outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5293outcell: Cell volume (Ang**3) : 409.6025 5294<dSpData1D:S at geom step 15 5295 <sparsity:sparsity for geom step 15 5296 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5297 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5298refcount: 1> 5299new_DM -- step: 15 5300Re-using DM from previous geometries... 5301Number of DMs in history: 1 5302 DM extrapolation coefficients: 53031 1.00000 5304New DM after history re-use: 5305<dSpData2D:SpM extrapolated using coords 5306 <sparsity:sparsity for geom step 15 5307 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5308 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5309refcount: 1> 5310No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5311New grid distribution: 1 5312 1 1: 25 1: 13 1: 5 5313 2 1: 25 1: 13 6: 10 5314 3 1: 25 1: 13 11: 15 5315 4 1: 25 1: 13 16: 20 5316 5 1: 25 14: 25 1: 5 5317 6 1: 25 14: 25 6: 10 5318 7 1: 25 14: 25 11: 15 5319 8 1: 25 14: 25 16: 20 5320 5321InitMesh: MESH = 50 x 50 x 40 = 100000 5322InitMesh: (bp) = 25 x 25 x 20 = 12500 5323InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry 5324ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5325New grid distribution: 2 5326 1 7: 25 6: 25 1: 6 5327 2 8: 25 1: 5 1: 6 5328 3 8: 25 1: 5 7: 20 5329 4 1: 7 1: 5 7: 20 5330 5 1: 6 6: 25 1: 6 5331 6 1: 7 1: 5 1: 6 5332 7 7: 25 6: 25 7: 20 5333 8 1: 6 6: 25 7: 20 5334New grid distribution: 3 5335 1 1: 10 7: 25 1: 7 5336 2 1: 14 1: 6 1: 8 5337 3 1: 10 7: 25 8: 20 5338 4 1: 14 1: 6 9: 20 5339 5 11: 25 7: 25 1: 13 5340 6 15: 25 1: 6 1: 12 5341 7 15: 25 1: 6 13: 20 5342 8 11: 25 7: 25 14: 20 5343Setting up quadratic distribution... 5344ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5345PhiOnMesh: Number of (b)points on node 0 = 2280 5346PhiOnMesh: nlist on node 0 = 5092 5347 5348 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5349 scf: 1 -465.767271 -465.790367 -465.790367 0.006493 -2.539085 0.062214 5350 scf: 2 -465.789660 -465.790203 -465.790203 0.002713 -2.501197 0.106404 5351 scf: 3 -465.790532 -465.790446 -465.790446 0.001671 -2.525258 0.002597 5352 scf: 4 -465.790448 -465.790447 -465.790447 0.000052 -2.525000 0.001502 5353 scf: 5 -465.790448 -465.790448 -465.790448 0.000096 -2.524511 0.000592 5354 5355SCF Convergence by DM+H criterion 5356max |DM_out - DM_in| : 0.0000961880 5357max |H_out - H_in| (eV) : 0.0005918475 5358SCF cycle converged after 5 iterations 5359 5360Using DM_out to compute the final energy and forces 5361No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5362 5363siesta: E_KS(eV) = -465.7904 5364 5365siesta: Atomic forces (eV/Ang): 5366 1 -0.841626 1.114935 -0.518205 5367 2 0.497605 -0.261771 0.112863 5368 3 0.307158 -0.843777 0.169864 5369---------------------------------------- 5370 Tot -0.036864 0.009386 -0.235479 5371---------------------------------------- 5372 Max 1.114935 5373 Res 0.613187 sqrt( Sum f_i^2 / 3N ) 5374---------------------------------------- 5375 Max 1.114935 constrained 5376 5377Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.45 1.75 -0.71 -0.99 0.23 -2.12 5378(Free)E + p*V (eV/cell) -465.8407 5379Target enthalpy (eV/cell) -465.7904 5380 5381siesta: Stress tensor (static) (eV/Ang**3): 5382 -0.000226 -0.001278 0.000153 5383 -0.001278 0.001388 -0.000409 5384 0.000152 -0.000409 -0.000289 5385 5386siesta: Pressure (static): -0.46594608 kBar 5387 5388siesta: Stress tensor (total) (eV/Ang**3): 5389 -0.000281 -0.001324 0.000142 5390 -0.001324 0.001094 -0.000615 5391 0.000141 -0.000615 -0.000445 5392 5393siesta: Pressure (total): -0.19645926 kBar 5394 Anneal: Kinetic Energy= 7.9410745728880384E-003 5395 Anneal: Velocity scale factor = 0.99899949949937417 5396 Anneal: Cell scale factor = 1.0000014130286579 5397 5398siesta: Temp_ion = 417.116 K 5399 5400 ==================================== 5401 Begin MD step = 16 5402 ==================================== 5403 5404outcoor: Atomic coordinates (Ang): 5405 0.00969684 -0.00424446 0.01073290 1 1 O 5406 0.64896130 0.72662130 0.00616025 2 2 H 5407 -0.80659640 0.51491326 -0.19928863 2 3 H 5408 5409outcell: Unit cell vectors (Ang): 5410 8.000664 0.000000 0.000000 5411 0.000000 7.998844 0.000000 5412 0.000000 0.000000 6.400426 5413 5414outcell: Cell vector modules (Ang) : 8.000664 7.998844 6.400426 5415outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5416outcell: Cell volume (Ang**3) : 409.6021 5417<dSpData1D:S at geom step 16 5418 <sparsity:sparsity for geom step 16 5419 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5420 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5421refcount: 1> 5422new_DM -- step: 16 5423Re-using DM from previous geometries... 5424Number of DMs in history: 1 5425 DM extrapolation coefficients: 54261 1.00000 5427New DM after history re-use: 5428<dSpData2D:SpM extrapolated using coords 5429 <sparsity:sparsity for geom step 16 5430 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5431 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5432refcount: 1> 5433No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5434New grid distribution: 1 5435 1 1: 25 1: 13 1: 5 5436 2 1: 25 1: 13 6: 10 5437 3 1: 25 1: 13 11: 15 5438 4 1: 25 1: 13 16: 20 5439 5 1: 25 14: 25 1: 5 5440 6 1: 25 14: 25 6: 10 5441 7 1: 25 14: 25 11: 15 5442 8 1: 25 14: 25 16: 20 5443 5444InitMesh: MESH = 50 x 50 x 40 = 100000 5445InitMesh: (bp) = 25 x 25 x 20 = 12500 5446InitMesh: Mesh cutoff (required, used) = 100.000 107.942 Ry 5447ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5448New grid distribution: 2 5449 1 7: 25 6: 25 1: 6 5450 2 8: 25 1: 5 1: 6 5451 3 8: 25 1: 5 7: 20 5452 4 1: 7 1: 5 7: 20 5453 5 1: 6 6: 25 1: 6 5454 6 1: 7 1: 5 1: 6 5455 7 7: 25 6: 25 7: 20 5456 8 1: 6 6: 25 7: 20 5457New grid distribution: 3 5458 1 1: 10 7: 25 1: 7 5459 2 12: 25 1: 6 1: 12 5460 3 1: 10 7: 25 8: 20 5461 4 12: 25 1: 6 13: 20 5462 5 11: 25 7: 25 1: 13 5463 6 1: 11 1: 6 9: 20 5464 7 1: 11 1: 6 1: 8 5465 8 11: 25 7: 25 14: 20 5466Setting up quadratic distribution... 5467ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5468PhiOnMesh: Number of (b)points on node 0 = 2280 5469PhiOnMesh: nlist on node 0 = 5079 5470 5471 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5472 scf: 1 -465.770508 -465.794343 -465.794343 0.006749 -2.514101 0.065373 5473 scf: 2 -465.793574 -465.794165 -465.794165 0.002830 -2.474162 0.111207 5474 scf: 3 -465.794525 -465.794431 -465.794431 0.001739 -2.499463 0.002623 5475 scf: 4 -465.794432 -465.794432 -465.794432 0.000054 -2.499186 0.001512 5476 scf: 5 -465.794433 -465.794432 -465.794432 0.000099 -2.498670 0.000633 5477 5478SCF Convergence by DM+H criterion 5479max |DM_out - DM_in| : 0.0000990211 5480max |H_out - H_in| (eV) : 0.0006332024 5481SCF cycle converged after 5 iterations 5482 5483Using DM_out to compute the final energy and forces 5484No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5485 5486siesta: E_KS(eV) = -465.7944 5487 5488siesta: Atomic forces (eV/Ang): 5489 1 -0.848257 0.945876 -0.504667 5490 2 0.567059 -0.161009 0.112523 5491 3 0.243275 -0.779498 0.155276 5492---------------------------------------- 5493 Tot -0.037923 0.005368 -0.236868 5494---------------------------------------- 5495 Max 0.945876 5496 Res 0.569596 sqrt( Sum f_i^2 / 3N ) 5497---------------------------------------- 5498 Max 0.945876 constrained 5499 5500Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.81 1.26 -0.71 -0.96 0.19 -2.17 5501(Free)E + p*V (eV/cell) -465.7721 5502Target enthalpy (eV/cell) -465.7944 5503 5504siesta: Stress tensor (static) (eV/Ang**3): 5505 -0.000457 -0.001314 0.000124 5506 -0.001314 0.001110 -0.000386 5507 0.000122 -0.000386 -0.000293 5508 5509siesta: Pressure (static): -0.19199905 kBar 5510 5511siesta: Stress tensor (total) (eV/Ang**3): 5512 -0.000505 -0.001357 0.000117 5513 -0.001357 0.000785 -0.000597 5514 0.000116 -0.000597 -0.000444 5515 5516siesta: Pressure (total): 0.08715946 kBar 5517 Anneal: Kinetic Energy= 8.2023379472691074E-003 5518 Anneal: Velocity scale factor = 0.99899949949937417 5519 Anneal: Cell scale factor = 1.0000014122053449 5520 5521siesta: Temp_ion = 430.839 K 5522 5523 ==================================== 5524 Begin MD step = 17 5525 ==================================== 5526 5527outcoor: Atomic coordinates (Ang): 5528 0.00984338 -0.00371891 0.01085986 1 1 O 5529 0.64670058 0.72579476 0.00692593 2 2 H 5530 -0.80696077 0.50765824 -0.20395180 2 3 H 5531 5532outcell: Unit cell vectors (Ang): 5533 8.000676 0.000000 0.000000 5534 0.000000 7.998825 0.000000 5535 0.000000 0.000000 6.400435 5536 5537outcell: Cell vector modules (Ang) : 8.000676 7.998825 6.400435 5538outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5539outcell: Cell volume (Ang**3) : 409.6023 5540<dSpData1D:S at geom step 17 5541 <sparsity:sparsity for geom step 17 5542 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5543 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5544refcount: 1> 5545new_DM -- step: 17 5546Re-using DM from previous geometries... 5547Number of DMs in history: 1 5548 DM extrapolation coefficients: 55491 1.00000 5550New DM after history re-use: 5551<dSpData2D:SpM extrapolated using coords 5552 <sparsity:sparsity for geom step 17 5553 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5554 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5555refcount: 1> 5556No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5557New grid distribution: 1 5558 1 1: 25 1: 13 1: 5 5559 2 1: 25 1: 13 6: 10 5560 3 1: 25 1: 13 11: 15 5561 4 1: 25 1: 13 16: 20 5562 5 1: 25 14: 25 1: 5 5563 6 1: 25 14: 25 6: 10 5564 7 1: 25 14: 25 11: 15 5565 8 1: 25 14: 25 16: 20 5566 5567InitMesh: MESH = 50 x 50 x 40 = 100000 5568InitMesh: (bp) = 25 x 25 x 20 = 12500 5569InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry 5570ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5571New grid distribution: 2 5572 1 7: 25 6: 25 1: 6 5573 2 8: 25 1: 5 1: 6 5574 3 8: 25 1: 5 7: 20 5575 4 1: 7 1: 5 7: 20 5576 5 1: 6 6: 25 1: 6 5577 6 1: 7 1: 5 1: 6 5578 7 7: 25 6: 25 7: 20 5579 8 1: 6 6: 25 7: 20 5580New grid distribution: 3 5581 1 1: 10 7: 25 1: 7 5582 2 12: 25 1: 6 1: 12 5583 3 1: 10 7: 25 8: 20 5584 4 12: 25 1: 6 13: 20 5585 5 11: 25 7: 25 1: 13 5586 6 1: 11 1: 6 9: 20 5587 7 1: 11 1: 6 1: 8 5588 8 11: 25 7: 25 14: 20 5589Setting up quadratic distribution... 5590ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5591PhiOnMesh: Number of (b)points on node 0 = 2280 5592PhiOnMesh: nlist on node 0 = 5082 5593 5594 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5595 scf: 1 -465.773944 -465.798064 -465.798064 0.006935 -2.487372 0.067666 5596 scf: 2 -465.797252 -465.797877 -465.797877 0.002910 -2.445897 0.114434 5597 scf: 3 -465.798257 -465.798158 -465.798158 0.001783 -2.472102 0.002676 5598 scf: 4 -465.798159 -465.798158 -465.798158 0.000056 -2.471810 0.001525 5599 scf: 5 -465.798159 -465.798159 -465.798159 0.000101 -2.471275 0.000668 5600 scf: 6 -465.798159 -465.798159 -465.798159 0.000011 -2.471209 0.000410 5601 5602SCF Convergence by DM+H criterion 5603max |DM_out - DM_in| : 0.0000107450 5604max |H_out - H_in| (eV) : 0.0004100741 5605SCF cycle converged after 6 iterations 5606 5607Using DM_out to compute the final energy and forces 5608No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5609 5610siesta: E_KS(eV) = -465.7982 5611 5612siesta: Atomic forces (eV/Ang): 5613 1 -0.843209 0.772359 -0.487205 5614 2 0.632051 -0.061676 0.111566 5615 3 0.172024 -0.709571 0.137545 5616---------------------------------------- 5617 Tot -0.039134 0.001111 -0.238094 5618---------------------------------------- 5619 Max 0.843209 5620 Res 0.528378 sqrt( Sum f_i^2 / 3N ) 5621---------------------------------------- 5622 Max 0.843209 constrained 5623 5624Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.18 0.76 -0.71 -0.92 0.14 -2.20 5625(Free)E + p*V (eV/cell) -465.7018 5626Target enthalpy (eV/cell) -465.7982 5627 5628siesta: Stress tensor (static) (eV/Ang**3): 5629 -0.000697 -0.001335 0.000089 5630 -0.001335 0.000830 -0.000357 5631 0.000088 -0.000357 -0.000299 5632 5633siesta: Pressure (static): 0.08853476 kBar 5634 5635siesta: Stress tensor (total) (eV/Ang**3): 5636 -0.000736 -0.001373 0.000086 5637 -0.001374 0.000476 -0.000574 5638 0.000085 -0.000574 -0.000446 5639 5640siesta: Pressure (total): 0.37687780 kBar 5641 Anneal: Kinetic Energy= 8.4432239700775596E-003 5642 Anneal: Velocity scale factor = 0.99899949949937417 5643 Anneal: Cell scale factor = 1.0000014188735704 5644 5645siesta: Temp_ion = 443.492 K 5646 5647 ==================================== 5648 Begin MD step = 18 5649 ==================================== 5650 5651outcoor: Atomic coordinates (Ang): 5652 0.00996945 -0.00317595 0.01097490 1 1 O 5653 0.64468439 0.72494722 0.00773235 2 2 H 5654 -0.80725983 0.50014936 -0.20855352 2 3 H 5655 5656outcell: Unit cell vectors (Ang): 5657 8.000695 0.000000 0.000000 5658 0.000000 7.998814 0.000000 5659 0.000000 0.000000 6.400444 5660 5661outcell: Cell vector modules (Ang) : 8.000695 7.998814 6.400444 5662outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5663outcell: Cell volume (Ang**3) : 409.6033 5664<dSpData1D:S at geom step 18 5665 <sparsity:sparsity for geom step 18 5666 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5667 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5668refcount: 1> 5669new_DM -- step: 18 5670Re-using DM from previous geometries... 5671Number of DMs in history: 1 5672 DM extrapolation coefficients: 56731 1.00000 5674New DM after history re-use: 5675<dSpData2D:SpM extrapolated using coords 5676 <sparsity:sparsity for geom step 18 5677 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5678 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5679refcount: 1> 5680No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5681New grid distribution: 1 5682 1 1: 25 1: 13 1: 5 5683 2 1: 25 1: 13 6: 10 5684 3 1: 25 1: 13 11: 15 5685 4 1: 25 1: 13 16: 20 5686 5 1: 25 14: 25 1: 5 5687 6 1: 25 14: 25 6: 10 5688 7 1: 25 14: 25 11: 15 5689 8 1: 25 14: 25 16: 20 5690 5691InitMesh: MESH = 50 x 50 x 40 = 100000 5692InitMesh: (bp) = 25 x 25 x 20 = 12500 5693InitMesh: Mesh cutoff (required, used) = 100.000 107.941 Ry 5694ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5695New grid distribution: 2 5696 1 7: 25 6: 25 1: 6 5697 2 8: 25 1: 5 1: 6 5698 3 8: 25 1: 5 7: 20 5699 4 1: 7 1: 5 8: 20 5700 5 1: 6 6: 25 1: 6 5701 6 1: 7 1: 5 1: 7 5702 7 7: 25 6: 25 7: 20 5703 8 1: 6 6: 25 7: 20 5704New grid distribution: 3 5705 1 1: 10 7: 25 1: 7 5706 2 1: 15 1: 6 1: 8 5707 3 1: 10 7: 25 8: 20 5708 4 1: 15 1: 6 9: 20 5709 5 11: 25 7: 25 1: 13 5710 6 16: 25 1: 6 1: 12 5711 7 16: 25 1: 6 13: 20 5712 8 11: 25 7: 25 14: 20 5713Setting up quadratic distribution... 5714ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5715PhiOnMesh: Number of (b)points on node 0 = 2280 5716PhiOnMesh: nlist on node 0 = 5079 5717 5718 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5719 scf: 1 -465.777517 -465.801453 -465.801453 0.007057 -2.459092 0.069074 5720 scf: 2 -465.800622 -465.801263 -465.801263 0.002954 -2.416614 0.116043 5721 scf: 3 -465.801653 -465.801551 -465.801551 0.001805 -2.443374 0.002895 5722 scf: 4 -465.801553 -465.801552 -465.801552 0.000057 -2.443070 0.001640 5723 scf: 5 -465.801553 -465.801552 -465.801552 0.000102 -2.442524 0.000695 5724 scf: 6 -465.801552 -465.801552 -465.801552 0.000011 -2.442456 0.000429 5725 5726SCF Convergence by DM+H criterion 5727max |DM_out - DM_in| : 0.0000111130 5728max |H_out - H_in| (eV) : 0.0004286267 5729SCF cycle converged after 6 iterations 5730 5731Using DM_out to compute the final energy and forces 5732No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5733 5734siesta: E_KS(eV) = -465.8016 5735 5736siesta: Atomic forces (eV/Ang): 5737 1 -0.825463 0.598507 -0.465891 5738 2 0.691109 0.034258 0.110317 5739 3 0.095157 -0.635289 0.116506 5740---------------------------------------- 5741 Tot -0.039197 -0.002524 -0.239068 5742---------------------------------------- 5743 Max 0.825463 5744 Res 0.491466 sqrt( Sum f_i^2 / 3N ) 5745---------------------------------------- 5746 Max 0.825463 constrained 5747 5748Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.55 0.28 -0.72 -0.87 0.08 -2.20 5749(Free)E + p*V (eV/cell) -465.6319 5750Target enthalpy (eV/cell) -465.8016 5751 5752siesta: Stress tensor (static) (eV/Ang**3): 5753 -0.000937 -0.001339 0.000049 5754 -0.001339 0.000558 -0.000325 5755 0.000048 -0.000325 -0.000307 5756 5757siesta: Pressure (static): 0.36661858 kBar 5758 5759siesta: Stress tensor (total) (eV/Ang**3): 5760 -0.000969 -0.001373 0.000048 5761 -0.001373 0.000176 -0.000546 5762 0.000047 -0.000546 -0.000450 5763 5764siesta: Pressure (total): 0.66342934 kBar 5765 Anneal: Kinetic Energy= 8.6593256292783229E-003 5766 Anneal: Velocity scale factor = 0.99899949949937417 5767 Anneal: Cell scale factor = 1.0000014336713370 5768 5769siesta: Temp_ion = 454.843 K 5770 5771 ==================================== 5772 Begin MD step = 19 5773 ==================================== 5774 5775outcoor: Atomic coordinates (Ang): 5776 0.01007554 -0.00261976 0.01107858 1 1 O 5777 0.64293464 0.72411505 0.00857898 2 2 H 5778 -0.80752283 0.49241522 -0.21310191 2 3 H 5779 5780outcell: Unit cell vectors (Ang): 5781 8.000720 0.000000 0.000000 5782 0.000000 7.998810 0.000000 5783 0.000000 0.000000 6.400453 5784 5785outcell: Cell vector modules (Ang) : 8.000720 7.998810 6.400453 5786outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5787outcell: Cell volume (Ang**3) : 409.6049 5788<dSpData1D:S at geom step 19 5789 <sparsity:sparsity for geom step 19 5790 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5791 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5792refcount: 1> 5793new_DM -- step: 19 5794Re-using DM from previous geometries... 5795Number of DMs in history: 1 5796 DM extrapolation coefficients: 57971 1.00000 5798New DM after history re-use: 5799<dSpData2D:SpM extrapolated using coords 5800 <sparsity:sparsity for geom step 19 5801 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5802 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5803refcount: 1> 5804No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5805New grid distribution: 1 5806 1 1: 25 1: 13 1: 5 5807 2 1: 25 1: 13 6: 10 5808 3 1: 25 1: 13 11: 15 5809 4 1: 25 1: 13 16: 20 5810 5 1: 25 14: 25 1: 5 5811 6 1: 25 14: 25 6: 10 5812 7 1: 25 14: 25 11: 15 5813 8 1: 25 14: 25 16: 20 5814 5815InitMesh: MESH = 50 x 50 x 40 = 100000 5816InitMesh: (bp) = 25 x 25 x 20 = 12500 5817InitMesh: Mesh cutoff (required, used) = 100.000 107.940 Ry 5818ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5819New grid distribution: 2 5820 1 7: 25 6: 25 1: 6 5821 2 8: 25 1: 5 1: 6 5822 3 8: 25 1: 5 7: 20 5823 4 1: 7 1: 5 8: 20 5824 5 1: 6 6: 25 1: 6 5825 6 1: 7 1: 5 1: 7 5826 7 7: 25 6: 25 7: 20 5827 8 1: 6 6: 25 7: 20 5828New grid distribution: 3 5829 1 1: 10 7: 25 1: 7 5830 2 1: 15 1: 6 1: 8 5831 3 1: 10 7: 25 8: 20 5832 4 1: 15 1: 6 9: 20 5833 5 11: 25 7: 25 1: 13 5834 6 16: 25 1: 6 1: 12 5835 7 16: 25 1: 6 13: 20 5836 8 11: 25 7: 25 14: 20 5837Setting up quadratic distribution... 5838ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5839PhiOnMesh: Number of (b)points on node 0 = 2280 5840PhiOnMesh: nlist on node 0 = 5058 5841 5842 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5843 scf: 1 -465.781205 -465.804489 -465.804489 0.007092 -2.429454 0.069606 5844 scf: 2 -465.803662 -465.804302 -465.804302 0.002962 -2.386496 0.116161 5845 scf: 3 -465.804693 -465.804590 -465.804590 0.001805 -2.413475 0.003100 5846 scf: 4 -465.804592 -465.804591 -465.804591 0.000057 -2.413166 0.001754 5847 scf: 5 -465.804592 -465.804591 -465.804591 0.000101 -2.412618 0.000714 5848 scf: 6 -465.804591 -465.804591 -465.804591 0.000011 -2.412551 0.000443 5849 5850SCF Convergence by DM+H criterion 5851max |DM_out - DM_in| : 0.0000113103 5852max |H_out - H_in| (eV) : 0.0004429172 5853SCF cycle converged after 6 iterations 5854 5855Using DM_out to compute the final energy and forces 5856No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5857 5858siesta: E_KS(eV) = -465.8046 5859 5860siesta: Atomic forces (eV/Ang): 5861 1 -0.795132 0.424811 -0.441166 5862 2 0.742385 0.124810 0.108495 5863 3 0.013411 -0.557837 0.092509 5864---------------------------------------- 5865 Tot -0.039336 -0.008216 -0.240163 5866---------------------------------------- 5867 Max 0.795132 5868 Res 0.460161 sqrt( Sum f_i^2 / 3N ) 5869---------------------------------------- 5870 Max 0.795132 constrained 5871 5872Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.93 -0.19 -0.73 -0.82 0.01 -2.17 5873(Free)E + p*V (eV/cell) -465.5621 5874Target enthalpy (eV/cell) -465.8046 5875 5876siesta: Stress tensor (static) (eV/Ang**3): 5877 -0.001179 -0.001325 0.000004 5878 -0.001326 0.000290 -0.000289 5879 0.000003 -0.000289 -0.000317 5880 5881siesta: Pressure (static): 0.64408619 kBar 5882 5883siesta: Stress tensor (total) (eV/Ang**3): 5884 -0.001204 -0.001356 0.000004 5885 -0.001356 -0.000116 -0.000514 5886 0.000003 -0.000514 -0.000456 5887 5888siesta: Pressure (total): 0.94849288 kBar 5889 Anneal: Kinetic Energy= 8.8485253986692047E-003 5890 Anneal: Velocity scale factor = 0.99899949949937417 5891 Anneal: Cell scale factor = 1.0000014573407716 5892 5893siesta: Temp_ion = 464.781 K 5894 5895 ==================================== 5896 Begin MD step = 20 5897 ==================================== 5898 5899outcoor: Atomic coordinates (Ang): 5900 0.01016239 -0.00205452 0.01117149 1 1 O 5901 0.64147022 0.72333251 0.00946503 2 2 H 5902 -0.80778084 0.48448559 -0.21760614 2 3 H 5903 5904outcell: Unit cell vectors (Ang): 5905 8.000750 0.000000 0.000000 5906 0.000000 7.998813 0.000000 5907 0.000000 0.000000 6.400463 5908 5909outcell: Cell vector modules (Ang) : 8.000750 7.998813 6.400463 5910outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 5911outcell: Cell volume (Ang**3) : 409.6073 5912<dSpData1D:S at geom step 20 5913 <sparsity:sparsity for geom step 20 5914 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 5915 <dData1D:(new from dSpData1D) n=69, refcount: 1> 5916refcount: 1> 5917new_DM -- step: 20 5918Re-using DM from previous geometries... 5919Number of DMs in history: 1 5920 DM extrapolation coefficients: 59211 1.00000 5922New DM after history re-use: 5923<dSpData2D:SpM extrapolated using coords 5924 <sparsity:sparsity for geom step 20 5925 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 5926 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 5927refcount: 1> 5928No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5929New grid distribution: 1 5930 1 1: 25 1: 13 1: 5 5931 2 1: 25 1: 13 6: 10 5932 3 1: 25 1: 13 11: 15 5933 4 1: 25 1: 13 16: 20 5934 5 1: 25 14: 25 1: 5 5935 6 1: 25 14: 25 6: 10 5936 7 1: 25 14: 25 11: 15 5937 8 1: 25 14: 25 16: 20 5938 5939InitMesh: MESH = 50 x 50 x 40 = 100000 5940InitMesh: (bp) = 25 x 25 x 20 = 12500 5941InitMesh: Mesh cutoff (required, used) = 100.000 107.939 Ry 5942ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 5943New grid distribution: 2 5944 1 7: 25 6: 25 1: 6 5945 2 8: 25 1: 5 1: 6 5946 3 8: 25 1: 5 7: 20 5947 4 1: 7 1: 5 8: 20 5948 5 1: 6 6: 25 1: 6 5949 6 1: 7 1: 5 1: 7 5950 7 7: 25 6: 25 7: 20 5951 8 1: 6 6: 25 7: 20 5952New grid distribution: 3 5953 1 1: 10 7: 25 1: 7 5954 2 1: 15 1: 6 1: 8 5955 3 1: 10 7: 25 8: 20 5956 4 1: 15 1: 6 9: 20 5957 5 11: 25 7: 25 1: 13 5958 6 16: 25 1: 6 1: 12 5959 7 16: 25 1: 6 13: 20 5960 8 11: 25 7: 25 14: 20 5961Setting up quadratic distribution... 5962ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 5963PhiOnMesh: Number of (b)points on node 0 = 2280 5964PhiOnMesh: nlist on node 0 = 5063 5965 5966 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 5967 scf: 1 -465.784998 -465.807169 -465.807169 0.007052 -2.398664 0.069279 5968 scf: 2 -465.806366 -465.806989 -465.806989 0.002936 -2.355749 0.114811 5969 scf: 3 -465.807371 -465.807270 -465.807270 0.001782 -2.382613 0.003281 5970 scf: 4 -465.807272 -465.807271 -465.807271 0.000057 -2.382304 0.001854 5971 scf: 5 -465.807272 -465.807272 -465.807272 0.000099 -2.381763 0.000724 5972 5973SCF Convergence by DM+H criterion 5974max |DM_out - DM_in| : 0.0000989446 5975max |H_out - H_in| (eV) : 0.0007240877 5976SCF cycle converged after 5 iterations 5977 5978Using DM_out to compute the final energy and forces 5979No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 5980 5981siesta: E_KS(eV) = -465.8073 5982 5983siesta: Atomic forces (eV/Ang): 5984 1 -0.753055 0.255476 -0.413429 5985 2 0.784303 0.208182 0.106244 5986 3 -0.071160 -0.478572 0.065881 5987---------------------------------------- 5988 Tot -0.039912 -0.014914 -0.241305 5989---------------------------------------- 5990 Max 0.784303 5991 Res 0.436078 sqrt( Sum f_i^2 / 3N ) 5992---------------------------------------- 5993 Max 0.784303 constrained 5994 5995Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.29 -0.63 -0.75 -0.77 -0.07 -2.12 5996(Free)E + p*V (eV/cell) -465.4951 5997Target enthalpy (eV/cell) -465.8073 5998 5999siesta: Stress tensor (static) (eV/Ang**3): 6000 -0.001409 -0.001298 -0.000045 6001 -0.001298 0.000035 -0.000252 6002 -0.000046 -0.000252 -0.000329 6003 6004siesta: Pressure (static): 0.90994500 kBar 6005 6006siesta: Stress tensor (total) (eV/Ang**3): 6007 -0.001427 -0.001324 -0.000044 6008 -0.001325 -0.000393 -0.000480 6009 -0.000046 -0.000480 -0.000466 6010 6011siesta: Pressure (total): 1.22100136 kBar 6012 Anneal: Kinetic Energy= 9.0108889602755066E-003 6013 Anneal: Velocity scale factor = 0.99899949949937417 6014 Anneal: Cell scale factor = 1.0000014892959881 6015 6016siesta: Temp_ion = 473.309 K 6017 6018siesta: Program's energy decomposition (eV): 6019siesta: Ebs = -103.716386 6020siesta: Eions = 815.854478 6021siesta: Ena = 175.041673 6022siesta: Ekin = 352.166313 6023siesta: Enl = -62.194914 6024siesta: Eso = 0.000000 6025siesta: Edftu = 0.000000 6026siesta: DEna = -2.799606 6027siesta: DUscf = 0.740732 6028siesta: DUext = 0.000000 6029siesta: Exc = -112.906991 6030siesta: eta*DQ = 0.000000 6031siesta: Emadel = 0.000000 6032siesta: Emeta = 0.000000 6033siesta: Emolmec = 0.000000 6034siesta: Ekinion = 0.122355 6035siesta: Eharris = -465.684917 6036siesta: Etot = -465.684917 6037siesta: FreeEng = -465.684917 6038 6039siesta: Final energy (eV): 6040siesta: Band Struct. = -103.716386 6041siesta: Kinetic = 352.166313 6042siesta: Hartree = 415.187044 6043siesta: Edftu = 0.000000 6044siesta: Eso = 0.000000 6045siesta: Ext. field = 0.000000 6046siesta: Exch.-corr. = -112.906991 6047siesta: Ion-electron = -1138.323169 6048siesta: Ion-ion = 18.069531 6049siesta: Ekinion = 0.122355 6050siesta: Total = -465.684917 6051siesta: Fermi = -2.381763 6052 6053siesta: Atomic forces (eV/Ang): 6054siesta: 1 -0.753055 0.255476 -0.413429 6055siesta: 2 0.784303 0.208182 0.106244 6056siesta: 3 -0.071160 -0.478572 0.065881 6057siesta: ---------------------------------------- 6058siesta: Tot -0.039912 -0.014914 -0.241305 6059 6060siesta: Stress tensor (static) (eV/Ang**3): 6061siesta: -0.001409 -0.001298 -0.000045 6062siesta: -0.001298 0.000035 -0.000252 6063siesta: -0.000046 -0.000252 -0.000329 6064 6065siesta: Cell volume = 409.607278 Ang**3 6066 6067siesta: Pressure (static): 6068siesta: Solid Molecule Units 6069siesta: 0.00000619 0.00000227 Ry/Bohr**3 6070siesta: 0.00056794 0.00020885 eV/Ang**3 6071siesta: 0.90994500 0.33461157 kBar 6072(Free)E+ p_basis*V_orbitals = -465.222105 6073(Free)Eharris+ p_basis*V_orbitals = -465.222105 6074 6075siesta: Electric dipole (a.u.) = -0.086058 0.559014 -0.107419 6076siesta: Electric dipole (Debye) = -0.218738 1.420873 -0.273032 6077 6078cite: Please see "h2o.bib" for an exhaustive BiBTeX file. 6079cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 6080cite: This calculation has made use of the following articles 6081cite: which are encouraged to be cited in a published work. 6082 Primary SIESTA paper 6083 DOI: www.doi.org/10.1088/0953-8984/14/11/302 6084 6085>> End of run: 22-JAN-2021 21:45:20 6086Job completed 6087Siesta Version : v4.1-b4-351 6088Architecture : x86_64-linux-n-62-26-19 6089Compiler version: GNU Fortran (GCC) 9.3.0 6090Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto 6091PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa 6092Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis 6093PARALLEL version 6094NetCDF support 6095NetCDF-4 support 6096NetCDF-4 MPI-IO support 6097METIS ordering support 6098Lua support 6099 6100* Running on 8 nodes in parallel 6101>> Start of run: 22-JAN-2021 21:45:21 6102 6103 *********************** 6104 * WELCOME TO SIESTA * 6105 *********************** 6106 6107reinit: Reading from standard input 6108reinit: Dumped input in INPUT_TMP.53000 6109************************** Dump of input data file **************************** 6110SystemName Water molecule -- md anneal 6111SystemLabel h2o 6112NumberOfAtoms 3 6113NumberOfSpecies 2 6114MeshCutoff 100 Ry 6115%block ChemicalSpeciesLabel 6116 1 8 O # Species index, atomic number, species label 6117 2 1 H 6118%endblock ChemicalSpeciesLabel 6119LatticeConstant 8.0 Ang 6120%block LatticeVectors 61211.0 0.0 0.0 61220.0 1.0 0.0 61230.0 0.0 0.8 6124%endblock LatticeVectors 6125AtomicCoordinatesFormat Ang 6126%block AtomicCoordinatesAndAtomicSpecies 6127 0.000 0.000 0.000 1 6128 0.757 0.586 0.000 2 6129-0.757 0.586 0.000 2 6130%endblock AtomicCoordinatesAndAtomicSpecies 6131Solution.Method diagon 6132MeshCutoff 100 Ry 6133WriteCoorStep .true. 6134WriteForces .true. 6135WriteMDHistory .true. 6136MD.UseSaveXV T 6137MD.TypeOfRun Anneal 6138MD.InitialTemperature 600 K 6139MD.TargetTemperature 0 K 6140MD.Initial.Time.Step 1 6141MD.Final.Time.Step 20 6142MD.Length.Time.Step 0.2 fs 6143************************** End of input data file ***************************** 6144 6145reinit: ----------------------------------------------------------------------- 6146reinit: System Name: Water molecule -- md anneal 6147reinit: ----------------------------------------------------------------------- 6148reinit: System Label: h2o 6149reinit: ----------------------------------------------------------------------- 6150 6151initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 6152Species number: 1 Atomic number: 8 Label: O 6153Species number: 2 Atomic number: 1 Label: H 6154 6155Ground state valence configuration: 2s02 2p04 6156Reading pseudopotential information in formatted form from O.psf 6157 6158Valence configuration for pseudopotential generation: 61592s( 2.00) rc: 1.14 61602p( 4.00) rc: 1.14 61613d( 0.00) rc: 1.14 61624f( 0.00) rc: 1.14 6163Ground state valence configuration: 1s01 6164Reading pseudopotential information in formatted form from H.psf 6165 6166Valence configuration for pseudopotential generation: 61671s( 1.00) rc: 1.25 61682p( 0.00) rc: 1.25 61693d( 0.00) rc: 1.25 61704f( 0.00) rc: 1.25 6171For O, standard SIESTA heuristics set lmxkb to 3 6172 (one more than the basis l, including polarization orbitals). 6173Use PS.lmax or PS.KBprojectors blocks to override. 6174For H, standard SIESTA heuristics set lmxkb to 2 6175 (one more than the basis l, including polarization orbitals). 6176Use PS.lmax or PS.KBprojectors blocks to override. 6177 6178<basis_specs> 6179=============================================================================== 6180O Z= 8 Mass= 16.000 Charge= 0.17977+309 6181Lmxo=1 Lmxkb= 3 BasisType=split Semic=F 6182L=0 Nsemic=0 Cnfigmx=2 6183 i=1 nzeta=2 polorb=0 (2s) 6184 splnorm: 0.15000 6185 vcte: 0.0000 6186 rinn: 0.0000 6187 qcoe: 0.0000 6188 qyuk: 0.0000 6189 qwid: 0.10000E-01 6190 rcs: 0.0000 0.0000 6191 lambdas: 1.0000 1.0000 6192L=1 Nsemic=0 Cnfigmx=2 6193 i=1 nzeta=2 polorb=1 (2p) 6194 splnorm: 0.15000 6195 vcte: 0.0000 6196 rinn: 0.0000 6197 qcoe: 0.0000 6198 qyuk: 0.0000 6199 qwid: 0.10000E-01 6200 rcs: 0.0000 0.0000 6201 lambdas: 1.0000 1.0000 6202------------------------------------------------------------------------------- 6203L=0 Nkbl=1 erefs: 0.17977+309 6204L=1 Nkbl=1 erefs: 0.17977+309 6205L=2 Nkbl=1 erefs: 0.17977+309 6206L=3 Nkbl=1 erefs: 0.17977+309 6207=============================================================================== 6208</basis_specs> 6209 6210atom: Called for O (Z = 8) 6211 6212read_vps: Pseudopotential generation method: 6213read_vps: ATM3 Troullier-Martins 6214Valence charge for ps generation: 6.00000 6215 6216xc_check: Exchange-correlation functional: 6217xc_check: Ceperley-Alder 6218V l=0 = -2*Zval/r beyond r= 1.1278 6219V l=1 = -2*Zval/r beyond r= 1.1278 6220V l=2 = -2*Zval/r beyond r= 1.1278 6221V l=3 = -2*Zval/r beyond r= 1.1138 6222All V_l potentials equal beyond r= 1.1278 6223This should be close to max(r_c) in ps generation 6224All pots = -2*Zval/r beyond r= 1.1278 6225 6226VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry 6227VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry 6228atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 6229atom: Maximum radius for r*vlocal+2*Zval: 1.18566 6230GHOST: No ghost state for L = 0 6231GHOST: No ghost state for L = 1 6232GHOST: No ghost state for L = 2 6233GHOST: No ghost state for L = 3 6234 6235KBgen: Kleinman-Bylander projectors: 6236 l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 6237 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 6238 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 6239 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 6240 6241KBgen: Total number of Kleinman-Bylander projectors: 16 6242atom: ------------------------------------------------------------------------- 6243 6244atom: SANKEY-TYPE ORBITALS: 6245atom: Selected multiple-zeta basis: split 6246 6247SPLIT: Orbitals with angular momentum L= 0 6248 6249SPLIT: Basis orbitals for state 2s 6250 6251SPLIT: PAO cut-off radius determined from an 6252SPLIT: energy shift= 0.020000 Ry 6253 6254 izeta = 1 6255 lambda = 1.000000 6256 rc = 3.305093 6257 energy = -1.723766 6258 kinetic = 1.614911 6259 potential(screened) = -3.338677 6260 potential(ionic) = -11.304675 6261 6262 izeta = 2 6263 rmatch = 2.510382 6264 splitnorm = 0.150000 6265 energy = -1.471299 6266 kinetic = 2.446434 6267 potential(screened) = -3.917732 6268 potential(ionic) = -12.476133 6269 6270SPLIT: Orbitals with angular momentum L= 1 6271 6272SPLIT: Basis orbitals for state 2p 6273 6274SPLIT: PAO cut-off radius determined from an 6275SPLIT: energy shift= 0.020000 Ry 6276 6277 izeta = 1 6278 lambda = 1.000000 6279 rc = 3.937239 6280 energy = -0.658841 6281 kinetic = 5.005986 6282 potential(screened) = -5.664827 6283 potential(ionic) = -13.452360 6284 6285 izeta = 2 6286 rmatch = 2.541963 6287 splitnorm = 0.150000 6288 energy = -0.367441 6289 kinetic = 7.530509 6290 potential(screened) = -7.897949 6291 potential(ionic) = -16.611953 6292 6293POLgen: Perturbative polarization orbital with L= 2 6294 6295POLgen: Polarization orbital for state 2p 6296 6297 izeta = 1 6298 rc = 3.937239 6299 energy = 2.398520 6300 kinetic = 4.716729 6301 potential(screened) = -2.318209 6302 potential(ionic) = -8.603170 6303atom: Total number of Sankey-type orbitals: 13 6304 6305atm_pop: Valence configuration (for local Pseudopot. screening): 6306 2s( 2.00) 6307 2p( 4.00) 6308Vna: chval, zval: 6.00000 6.00000 6309 6310Vna: Cut-off radius for the neutral-atom potential: 3.937239 6311 6312atom: _________________________________________________________________________ 6313 6314<basis_specs> 6315=============================================================================== 6316H Z= 1 Mass= 1.0100 Charge= 0.17977+309 6317Lmxo=0 Lmxkb= 2 BasisType=split Semic=F 6318L=0 Nsemic=0 Cnfigmx=1 6319 i=1 nzeta=2 polorb=1 (1s) 6320 splnorm: 0.15000 6321 vcte: 0.0000 6322 rinn: 0.0000 6323 qcoe: 0.0000 6324 qyuk: 0.0000 6325 qwid: 0.10000E-01 6326 rcs: 0.0000 0.0000 6327 lambdas: 1.0000 1.0000 6328------------------------------------------------------------------------------- 6329L=0 Nkbl=1 erefs: 0.17977+309 6330L=1 Nkbl=1 erefs: 0.17977+309 6331L=2 Nkbl=1 erefs: 0.17977+309 6332=============================================================================== 6333</basis_specs> 6334 6335atom: Called for H (Z = 1) 6336 6337read_vps: Pseudopotential generation method: 6338read_vps: ATM3 Troullier-Martins 6339Valence charge for ps generation: 1.00000 6340 6341xc_check: Exchange-correlation functional: 6342xc_check: Ceperley-Alder 6343V l=0 = -2*Zval/r beyond r= 1.2343 6344V l=1 = -2*Zval/r beyond r= 1.2189 6345V l=2 = -2*Zval/r beyond r= 1.2189 6346All V_l potentials equal beyond r= 1.2343 6347This should be close to max(r_c) in ps generation 6348All pots = -2*Zval/r beyond r= 1.2343 6349 6350VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 6351VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 6352atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 6353atom: Maximum radius for r*vlocal+2*Zval: 1.21892 6354GHOST: No ghost state for L = 0 6355GHOST: No ghost state for L = 1 6356GHOST: No ghost state for L = 2 6357 6358KBgen: Kleinman-Bylander projectors: 6359 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 6360 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 6361 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 6362 6363KBgen: Total number of Kleinman-Bylander projectors: 9 6364atom: ------------------------------------------------------------------------- 6365 6366atom: SANKEY-TYPE ORBITALS: 6367atom: Selected multiple-zeta basis: split 6368 6369SPLIT: Orbitals with angular momentum L= 0 6370 6371SPLIT: Basis orbitals for state 1s 6372 6373SPLIT: PAO cut-off radius determined from an 6374SPLIT: energy shift= 0.020000 Ry 6375 6376 izeta = 1 6377 lambda = 1.000000 6378 rc = 4.828263 6379 energy = -0.449375 6380 kinetic = 0.929372 6381 potential(screened) = -1.378747 6382 potential(ionic) = -1.915047 6383 6384 izeta = 2 6385 rmatch = 3.854947 6386 splitnorm = 0.150000 6387 energy = -0.336153 6388 kinetic = 1.505294 6389 potential(screened) = -1.841447 6390 potential(ionic) = -2.413582 6391 6392POLgen: Perturbative polarization orbital with L= 1 6393 6394POLgen: Polarization orbital for state 1s 6395 6396 izeta = 1 6397 rc = 4.828263 6398 energy = 0.706972 6399 kinetic = 1.396397 6400 potential(screened) = -0.689424 6401 potential(ionic) = -1.169792 6402atom: Total number of Sankey-type orbitals: 5 6403 6404atm_pop: Valence configuration (for local Pseudopot. screening): 6405 1s( 1.00) 6406Vna: chval, zval: 1.00000 1.00000 6407 6408Vna: Cut-off radius for the neutral-atom potential: 4.828263 6409 6410atom: _________________________________________________________________________ 6411 6412prinput: Basis input ---------------------------------------------------------- 6413 6414PAO.BasisType split 6415 6416%block ChemicalSpeciesLabel 6417 1 8 O # Species index, atomic number, species label 6418 2 1 H # Species index, atomic number, species label 6419%endblock ChemicalSpeciesLabel 6420 6421%block PAO.Basis # Define Basis set 6422O 2 # Species label, number of l-shells 6423 n=2 0 2 # n, l, Nzeta 6424 3.305 2.510 6425 1.000 1.000 6426 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6427 3.937 2.542 6428 1.000 1.000 6429H 1 # Species label, number of l-shells 6430 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6431 4.828 3.855 6432 1.000 1.000 6433%endblock PAO.Basis 6434 6435prinput: ---------------------------------------------------------------------- 6436 6437Dumping basis to NetCDF file O.ion.nc 6438Dumping basis to NetCDF file H.ion.nc 6439coor: Atomic-coordinates input format = Cartesian coordinates 6440coor: (in Angstroms) 6441 6442ioxv: Reading coordinates and velocities from file 6443! Info in XV file prevails over previous structure input 6444 6445siesta: Atomic coordinates (Bohr) and species 6446siesta: 0.01933 -0.00280 0.02127 1 1 6447siesta: 1.21000 1.36558 0.01963 2 2 6448siesta: -1.52702 0.90025 -0.41966 2 3 6449 6450siesta: System type = molecule 6451 6452initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 6453 6454siesta: ******************** Simulation parameters **************************** 6455siesta: 6456siesta: The following are some of the parameters of the simulation. 6457siesta: A complete list of the parameters used, including default values, 6458siesta: can be found in file out.fdf 6459siesta: 6460redata: Spin configuration = none 6461redata: Number of spin components = 1 6462redata: Time-Reversal Symmetry = T 6463redata: Spin spiral = F 6464redata: Long output = F 6465redata: Number of Atomic Species = 2 6466redata: Charge density info will appear in .RHO file 6467redata: Write Mulliken Pop. = NO 6468redata: Matel table size (NRTAB) = 1024 6469redata: Mesh Cutoff = 100.0000 Ry 6470redata: Net charge of the system = 0.0000 |e| 6471redata: Min. number of SCF Iter = 0 6472redata: Max. number of SCF Iter = 1000 6473redata: SCF convergence failure will abort job 6474redata: SCF mix quantity = Hamiltonian 6475redata: Mix DM or H after convergence = F 6476redata: Recompute H after scf cycle = F 6477redata: Mix DM in first SCF step = T 6478redata: Write Pulay info on disk = F 6479redata: New DM Occupancy tolerance = 0.000000000001 6480redata: No kicks to SCF 6481redata: DM Mixing Weight for Kicks = 0.5000 6482redata: Require Harris convergence for SCF = F 6483redata: Harris energy tolerance for SCF = 0.000100 eV 6484redata: Require DM convergence for SCF = T 6485redata: DM tolerance for SCF = 0.000100 6486redata: Require EDM convergence for SCF = F 6487redata: EDM tolerance for SCF = 0.001000 eV 6488redata: Require H convergence for SCF = T 6489redata: Hamiltonian tolerance for SCF = 0.001000 eV 6490redata: Require (free) Energy convergence for SCF = F 6491redata: (free) Energy tolerance for SCF = 0.000100 eV 6492redata: Using Saved Data (generic) = F 6493redata: Use continuation files for DM = F 6494redata: Neglect nonoverlap interactions = F 6495redata: Method of Calculation = Diagonalization 6496redata: Electronic Temperature = 299.9869 K 6497redata: Fix the spin of the system = F 6498redata: Dynamics option = Annealing MD run 6499redata: Initial MD time step = 1 6500redata: Final MD time step = 20 6501redata: Length of MD time step = 0.2000 fs 6502redata: Initial Temperature of MD run = 600.0000 K 6503redata: Annealing Option = Temperature and Pressure 6504redata: Target Temperature = 0.0000 Kelvin 6505redata: Target Pressure = 0.0000 eV/Ang**3 6506redata: Annealing Relaxation Time = 100.0000 fs 6507redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 6508mix.SCF: Pulay mixing = Pulay 6509mix.SCF: Variant = stable 6510mix.SCF: History steps = 2 6511mix.SCF: Linear mixing weight = 0.250000 6512mix.SCF: Mixing weight = 0.250000 6513mix.SCF: SVD condition = 0.1000E-07 6514redata: Save all siesta data in one NC = F 6515redata: *********************************************************************** 6516 6517%block SCF.Mixers 6518 Pulay 6519%endblock SCF.Mixers 6520 6521%block SCF.Mixer.Pulay 6522 # Mixing method 6523 method pulay 6524 variant stable 6525 6526 # Mixing options 6527 weight 0.2500 6528 weight.linear 0.2500 6529 history 2 6530%endblock SCF.Mixer.Pulay 6531 6532Size of DM history Fstack: 1 6533Total number of electrons: 8.000000 6534Total ionic charge: 8.000000 6535 6536* ProcessorY, Blocksize: 2 3 6537 6538 6539* Orbital distribution balance (max,min): 3 2 6540 6541 Kpoints in: 1 . Kpoints trimmed: 1 6542 6543siesta: k-grid: Number of k-points = 1 6544siesta: k-grid: Cutoff (effective) = 3.200 Ang 6545siesta: k-grid: Supercell and displacements 6546siesta: k-grid: 1 0 0 0.000 6547siesta: k-grid: 0 1 0 0.000 6548siesta: k-grid: 0 0 1 0.000 6549 6550diag: Algorithm = D&C 6551diag: Parallel over k = F 6552diag: Use parallel 2D distribution = T 6553diag: Parallel block-size = 3 6554diag: Parallel distribution = 2 x 4 6555diag: Used triangular part = Lower 6556diag: Absolute tolerance = 0.100E-15 6557diag: Orthogonalization factor = 0.100E-05 6558diag: Memory factor = 1.0000 6559 6560 6561ts: ************************************************************** 6562ts: Save H and S matrices = F 6563ts: Save DM and EDM matrices = F 6564ts: Only save the overlap matrix S = F 6565ts: ************************************************************** 6566 6567************************ Begin: TS CHECKS AND WARNINGS ************************ 6568************************ End: TS CHECKS AND WARNINGS ************************** 6569 6570 6571 ==================================== 6572 Begin MD step = 1 6573 ==================================== 6574 6575outcoor: Atomic coordinates (Ang): 6576 0.01023107 -0.00148430 0.01125432 1 1 O 6577 0.64030643 0.72263107 0.01038958 2 2 H 6578 -0.80806590 0.47639088 -0.22207642 2 3 H 6579 6580outcell: Unit cell vectors (Ang): 6581 8.000787 0.000000 0.000000 6582 0.000000 7.998824 0.000000 6583 0.000000 0.000000 6.400472 6584 6585outcell: Cell vector modules (Ang) : 8.000787 7.998824 6.400472 6586outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 6587outcell: Cell volume (Ang**3) : 409.6103 6588<dSpData1D:S at geom step 1 6589 <sparsity:sparsity for geom step 1 6590 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 6591 <dData1D:(new from dSpData1D) n=69, refcount: 1> 6592refcount: 1> 6593new_DM -- step: 1 6594Initializing Density Matrix... 6595DM filled with atomic data: 6596<dSpData2D:DM initialized from atoms 6597 <sparsity:sparsity for geom step 1 6598 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8> 6599 <dData2D:DM n=69 m=1, refcount: 1> 6600refcount: 1> 6601No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 6602New grid distribution: 1 6603 1 1: 25 1: 13 1: 5 6604 2 1: 25 1: 13 6: 10 6605 3 1: 25 1: 13 11: 15 6606 4 1: 25 1: 13 16: 20 6607 5 1: 25 14: 25 1: 5 6608 6 1: 25 14: 25 6: 10 6609 7 1: 25 14: 25 11: 15 6610 8 1: 25 14: 25 16: 20 6611 6612InitMesh: MESH = 50 x 50 x 40 = 100000 6613InitMesh: (bp) = 25 x 25 x 20 = 12500 6614InitMesh: Mesh cutoff (required, used) = 100.000 107.938 Ry 6615ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 6616New grid distribution: 2 6617 1 7: 25 6: 25 1: 6 6618 2 8: 25 1: 5 1: 6 6619 3 8: 25 1: 5 7: 20 6620 4 1: 7 1: 5 8: 20 6621 5 1: 6 6: 25 1: 6 6622 6 1: 7 1: 5 1: 7 6623 7 7: 25 6: 25 7: 20 6624 8 1: 6 6: 25 7: 20 6625New grid distribution: 3 6626 1 1: 10 7: 25 1: 7 6627 2 1: 15 1: 6 1: 8 6628 3 1: 10 7: 25 8: 20 6629 4 1: 15 1: 6 9: 20 6630 5 11: 25 7: 25 1: 13 6631 6 16: 25 1: 6 1: 12 6632 7 16: 25 1: 6 13: 20 6633 8 11: 25 7: 25 14: 20 6634Setting up quadratic distribution... 6635ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 6636PhiOnMesh: Number of (b)points on node 0 = 2280 6637PhiOnMesh: nlist on node 0 = 5055 6638 6639stepf: Fermi-Dirac step function 6640 6641siesta: Program's energy decomposition (eV): 6642siesta: Ebs = -82.363797 6643siesta: Eions = 815.854478 6644siesta: Ena = 175.059510 6645siesta: Ekin = 375.573323 6646siesta: Enl = -68.422973 6647siesta: Eso = 0.000000 6648siesta: Edftu = 0.000000 6649siesta: DEna = -16.645407 6650siesta: DUscf = 2.033469 6651siesta: DUext = 0.000000 6652siesta: Exc = -116.755140 6653siesta: eta*DQ = 0.000000 6654siesta: Emadel = 0.000000 6655siesta: Emeta = 0.000000 6656siesta: Emolmec = 0.000000 6657siesta: Ekinion = 0.000000 6658siesta: Eharris = -467.002232 6659siesta: Etot = -465.011696 6660siesta: FreeEng = -465.011696 6661 6662 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 6663 scf: 1 -467.002232 -465.011696 -465.011696 1.404063 -4.598147 7.160539 6664timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.52 6665 scf: 2 -466.195486 -465.716811 -465.716811 0.055868 -3.425522 2.741972 6666 scf: 3 -465.820353 -465.805033 -465.805033 0.026131 -2.654425 0.350635 6667 scf: 4 -465.810569 -465.807984 -465.807984 0.010030 -2.575805 0.267068 6668 scf: 5 -465.810093 -465.809462 -465.809462 0.021350 -2.352336 0.056596 6669 scf: 6 -465.809661 -465.809577 -465.809577 0.000635 -2.335904 0.028034 6670 scf: 7 -465.809635 -465.809608 -465.809608 0.000737 -2.336635 0.020404 6671 scf: 8 -465.809634 -465.809622 -465.809622 0.000619 -2.339497 0.015320 6672 scf: 9 -465.809630 -465.809627 -465.809627 0.000679 -2.345505 0.006492 6673 scf: 10 -465.809626 -465.809627 -465.809627 0.000178 -2.348920 0.002942 6674 scf: 11 -465.809627 -465.809627 -465.809627 0.000016 -2.350002 0.002134 6675 scf: 12 -465.809627 -465.809627 -465.809627 0.000030 -2.350409 0.001126 6676 scf: 13 -465.809627 -465.809627 -465.809627 0.000023 -2.350432 0.000662 6677 6678SCF Convergence by DM+H criterion 6679max |DM_out - DM_in| : 0.0000231111 6680max |H_out - H_in| (eV) : 0.0006616483 6681SCF cycle converged after 13 iterations 6682 6683Using DM_out to compute the final energy and forces 6684No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 6685 6686siesta: E_KS(eV) = -465.8096 6687 6688siesta: E_KS - E_eggbox = -465.8096 6689 6690siesta: Atomic forces (eV/Ang): 6691 1 -0.697499 0.093838 -0.382804 6692 2 0.815521 0.282976 0.102755 6693 3 -0.157263 -0.397901 0.037928 6694---------------------------------------- 6695 Tot -0.039241 -0.021087 -0.242121 6696---------------------------------------- 6697 Max 0.815521 6698 Res 0.419266 sqrt( Sum f_i^2 / 3N ) 6699---------------------------------------- 6700 Max 0.815521 constrained 6701 6702Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.63 -1.04 -0.76 -0.71 -0.16 -2.04 6703(Free)E + p*V (eV/cell) -465.4324 6704Target enthalpy (eV/cell) -465.8096 6705 6706siesta: Stress tensor (static) (eV/Ang**3): 6707 -0.001627 -0.001250 -0.000097 6708 -0.001250 -0.000201 -0.000212 6709 -0.000097 -0.000212 -0.000342 6710 6711siesta: Pressure (static): 1.15873245 kBar 6712 6713siesta: Stress tensor (total) (eV/Ang**3): 6714 -0.001639 -0.001275 -0.000097 6715 -0.001275 -0.000647 -0.000442 6716 -0.000097 -0.000442 -0.000476 6717 6718siesta: Pressure (total): 1.47549453 kBar 6719 Anneal: Kinetic Energy= 9.1480902755396009E-003 6720 Anneal: Velocity scale factor = 0.99899949949937417 6721 Anneal: Cell scale factor = 1.0000015253293477 6722 6723siesta: Temp_ion = 480.516 K 6724 6725 ==================================== 6726 Begin MD step = 2 6727 ==================================== 6728 6729outcoor: Atomic coordinates (Ang): 6730 0.01028293 -0.00091298 0.01132783 1 1 O 6731 0.63945447 0.72203886 0.01135123 2 2 H 6732 -0.80841054 0.46816192 -0.22652341 2 3 H 6733 6734outcell: Unit cell vectors (Ang): 6735 8.000829 0.000000 0.000000 6736 0.000000 7.998841 0.000000 6737 0.000000 0.000000 6.400482 6738 6739outcell: Cell vector modules (Ang) : 8.000829 7.998841 6.400482 6740outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 6741outcell: Cell volume (Ang**3) : 409.6139 6742<dSpData1D:S at geom step 2 6743 <sparsity:sparsity for geom step 2 6744 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 6745 <dData1D:(new from dSpData1D) n=69, refcount: 1> 6746refcount: 1> 6747new_DM -- step: 2 6748Re-using DM from previous geometries... 6749Number of DMs in history: 1 6750 DM extrapolation coefficients: 67511 1.00000 6752New DM after history re-use: 6753<dSpData2D:SpM extrapolated using coords 6754 <sparsity:sparsity for geom step 2 6755 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 6756 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 6757refcount: 1> 6758No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 6759New grid distribution: 1 6760 1 1: 25 1: 13 1: 5 6761 2 1: 25 1: 13 6: 10 6762 3 1: 25 1: 13 11: 15 6763 4 1: 25 1: 13 16: 20 6764 5 1: 25 14: 25 1: 5 6765 6 1: 25 14: 25 6: 10 6766 7 1: 25 14: 25 11: 15 6767 8 1: 25 14: 25 16: 20 6768 6769InitMesh: MESH = 50 x 50 x 40 = 100000 6770InitMesh: (bp) = 25 x 25 x 20 = 12500 6771InitMesh: Mesh cutoff (required, used) = 100.000 107.937 Ry 6772ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 6773New grid distribution: 2 6774 1 7: 25 6: 25 1: 6 6775 2 8: 25 1: 5 1: 6 6776 3 8: 25 1: 5 7: 20 6777 4 1: 7 1: 5 8: 20 6778 5 1: 6 6: 25 1: 6 6779 6 1: 7 1: 5 1: 7 6780 7 7: 25 6: 25 7: 20 6781 8 1: 6 6: 25 7: 20 6782New grid distribution: 3 6783 1 1: 10 7: 25 1: 7 6784 2 1: 15 1: 6 1: 8 6785 3 1: 10 7: 25 8: 20 6786 4 1: 15 1: 6 9: 20 6787 5 11: 25 7: 25 1: 13 6788 6 16: 25 1: 6 1: 12 6789 7 16: 25 1: 6 13: 20 6790 8 11: 25 7: 25 14: 20 6791Setting up quadratic distribution... 6792ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 6793PhiOnMesh: Number of (b)points on node 0 = 2280 6794PhiOnMesh: nlist on node 0 = 5047 6795 6796 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 6797 scf: 1 -465.792944 -465.811591 -465.811591 0.006801 -2.334519 0.066250 6798 scf: 2 -465.810891 -465.811439 -465.811439 0.002799 -2.293087 0.108035 6799 scf: 3 -465.811777 -465.811687 -465.811687 0.001685 -2.318822 0.003513 6800 scf: 4 -465.811689 -465.811688 -465.811688 0.000055 -2.318520 0.001978 6801 scf: 5 -465.811690 -465.811689 -465.811689 0.000093 -2.318007 0.000711 6802 6803SCF Convergence by DM+H criterion 6804max |DM_out - DM_in| : 0.0000933262 6805max |H_out - H_in| (eV) : 0.0007106299 6806SCF cycle converged after 5 iterations 6807 6808Using DM_out to compute the final energy and forces 6809No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 6810 6811siesta: E_KS(eV) = -465.8117 6812 6813siesta: Atomic forces (eV/Ang): 6814 1 -0.630976 -0.056789 -0.349734 6815 2 0.834504 0.346475 0.099467 6816 3 -0.242454 -0.318468 0.007779 6817---------------------------------------- 6818 Tot -0.038927 -0.028782 -0.242489 6819---------------------------------------- 6820 Max 0.834504 6821 Res 0.409644 sqrt( Sum f_i^2 / 3N ) 6822---------------------------------------- 6823 Max 0.834504 constrained 6824 6825Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.94 -1.40 -0.79 -0.64 -0.25 -1.94 6826(Free)E + p*V (eV/cell) -465.3750 6827Target enthalpy (eV/cell) -465.8117 6828 6829siesta: Stress tensor (static) (eV/Ang**3): 6830 -0.001825 -0.001186 -0.000150 6831 -0.001186 -0.000413 -0.000169 6832 -0.000152 -0.000169 -0.000358 6833 6834siesta: Pressure (static): 1.38632289 kBar 6835 6836siesta: Stress tensor (total) (eV/Ang**3): 6837 -0.001832 -0.001210 -0.000153 6838 -0.001210 -0.000874 -0.000402 6839 -0.000155 -0.000402 -0.000491 6840 6841siesta: Pressure (total): 1.70790557 kBar 6842 Anneal: Kinetic Energy= 9.2637009031422898E-003 6843 Anneal: Velocity scale factor = 0.99899949949937417 6844 Anneal: Cell scale factor = 1.0000015742797601 6845 6846siesta: Temp_ion = 486.588 K 6847 6848 ==================================== 6849 Begin MD step = 3 6850 ==================================== 6851 6852outcoor: Atomic coordinates (Ang): 6853 0.01031959 -0.00034415 0.01139283 1 1 O 6854 0.63892088 0.72157967 0.01234865 2 2 H 6855 -0.80884690 0.45982902 -0.23095857 2 3 H 6856 6857outcell: Unit cell vectors (Ang): 6858 8.000876 0.000000 0.000000 6859 0.000000 7.998864 0.000000 6860 0.000000 0.000000 6.400492 6861 6862outcell: Cell vector modules (Ang) : 8.000876 7.998864 6.400492 6863outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 6864outcell: Cell volume (Ang**3) : 409.6182 6865<dSpData1D:S at geom step 3 6866 <sparsity:sparsity for geom step 3 6867 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 6868 <dData1D:(new from dSpData1D) n=69, refcount: 1> 6869refcount: 1> 6870new_DM -- step: 3 6871Re-using DM from previous geometries... 6872Number of DMs in history: 1 6873 DM extrapolation coefficients: 68741 1.00000 6875New DM after history re-use: 6876<dSpData2D:SpM extrapolated using coords 6877 <sparsity:sparsity for geom step 3 6878 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 6879 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 6880refcount: 1> 6881No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 6882New grid distribution: 1 6883 1 1: 25 1: 13 1: 5 6884 2 1: 25 1: 13 6: 10 6885 3 1: 25 1: 13 11: 15 6886 4 1: 25 1: 13 16: 20 6887 5 1: 25 14: 25 1: 5 6888 6 1: 25 14: 25 6: 10 6889 7 1: 25 14: 25 11: 15 6890 8 1: 25 14: 25 16: 20 6891 6892InitMesh: MESH = 50 x 50 x 40 = 100000 6893InitMesh: (bp) = 25 x 25 x 20 = 12500 6894InitMesh: Mesh cutoff (required, used) = 100.000 107.936 Ry 6895ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 6896New grid distribution: 2 6897 1 7: 25 6: 25 1: 6 6898 2 8: 25 1: 5 1: 6 6899 3 8: 25 1: 5 7: 20 6900 4 1: 7 1: 5 8: 20 6901 5 1: 6 6: 25 1: 6 6902 6 1: 7 1: 5 1: 7 6903 7 7: 25 6: 25 7: 20 6904 8 1: 6 6: 25 7: 20 6905New grid distribution: 3 6906 1 1: 11 7: 25 1: 7 6907 2 1: 15 1: 6 1: 8 6908 3 1: 11 7: 25 8: 20 6909 4 1: 15 1: 6 9: 20 6910 5 12: 25 7: 25 1: 14 6911 6 16: 25 1: 6 1: 12 6912 7 16: 25 1: 6 13: 20 6913 8 12: 25 7: 25 15: 20 6914Setting up quadratic distribution... 6915ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 6916PhiOnMesh: Number of (b)points on node 0 = 2280 6917PhiOnMesh: nlist on node 0 = 5045 6918 6919 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 6920 scf: 1 -465.797128 -465.813436 -465.813436 0.006476 -2.301422 0.063479 6921 scf: 2 -465.812800 -465.813296 -465.813296 0.002670 -2.261625 0.102799 6922 scf: 3 -465.813604 -465.813522 -465.813522 0.001602 -2.286258 0.003621 6923 scf: 4 -465.813524 -465.813523 -465.813523 0.000051 -2.285981 0.002033 6924 scf: 5 -465.813524 -465.813524 -465.813524 0.000086 -2.285511 0.000697 6925 6926SCF Convergence by DM+H criterion 6927max |DM_out - DM_in| : 0.0000863948 6928max |H_out - H_in| (eV) : 0.0006973481 6929SCF cycle converged after 5 iterations 6930 6931Using DM_out to compute the final energy and forces 6932No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 6933 6934siesta: E_KS(eV) = -465.8135 6935 6936siesta: Atomic forces (eV/Ang): 6937 1 -0.553766 -0.195029 -0.315015 6938 2 0.840306 0.398460 0.094896 6939 3 -0.324929 -0.239967 -0.022568 6940---------------------------------------- 6941 Tot -0.038389 -0.036536 -0.242687 6942---------------------------------------- 6943 Max 0.840306 6944 Res 0.405722 sqrt( Sum f_i^2 / 3N ) 6945---------------------------------------- 6946 Max 0.840306 constrained 6947 6948Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.21 -1.72 -0.81 -0.58 -0.34 -1.81 6949(Free)E + p*V (eV/cell) -465.3246 6950Target enthalpy (eV/cell) -465.8135 6951 6952siesta: Stress tensor (static) (eV/Ang**3): 6953 -0.001998 -0.001105 -0.000204 6954 -0.001106 -0.000599 -0.000126 6955 -0.000206 -0.000126 -0.000374 6956 6957siesta: Pressure (static): 1.58656844 kBar 6958 6959siesta: Stress tensor (total) (eV/Ang**3): 6960 -0.002002 -0.001130 -0.000211 6961 -0.001131 -0.001072 -0.000362 6962 -0.000213 -0.000362 -0.000506 6963 6964siesta: Pressure (total): 1.91221218 kBar 6965 Anneal: Kinetic Energy= 9.3622974966930533E-003 6966 Anneal: Velocity scale factor = 0.99899949949937417 6967 Anneal: Cell scale factor = 1.0000016255153119 6968 6969siesta: Temp_ion = 491.767 K 6970 6971 ==================================== 6972 Begin MD step = 4 6973 ==================================== 6974 6975outcoor: Atomic coordinates (Ang): 6976 0.01034295 0.00021887 0.01145017 1 1 O 6977 0.63870718 0.72127286 0.01338004 2 2 H 6978 -0.80940599 0.45142209 -0.23539343 2 3 H 6979 6980outcell: Unit cell vectors (Ang): 6981 8.000927 0.000000 0.000000 6982 0.000000 7.998892 0.000000 6983 0.000000 0.000000 6.400503 6984 6985outcell: Cell vector modules (Ang) : 8.000927 7.998892 6.400503 6986outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 6987outcell: Cell volume (Ang**3) : 409.6229 6988<dSpData1D:S at geom step 4 6989 <sparsity:sparsity for geom step 4 6990 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 6991 <dData1D:(new from dSpData1D) n=69, refcount: 1> 6992refcount: 1> 6993new_DM -- step: 4 6994Re-using DM from previous geometries... 6995Number of DMs in history: 1 6996 DM extrapolation coefficients: 69971 1.00000 6998New DM after history re-use: 6999<dSpData2D:SpM extrapolated using coords 7000 <sparsity:sparsity for geom step 4 7001 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7002 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7003refcount: 1> 7004No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7005New grid distribution: 1 7006 1 1: 25 1: 13 1: 5 7007 2 1: 25 1: 13 6: 10 7008 3 1: 25 1: 13 11: 15 7009 4 1: 25 1: 13 16: 20 7010 5 1: 25 14: 25 1: 5 7011 6 1: 25 14: 25 6: 10 7012 7 1: 25 14: 25 11: 15 7013 8 1: 25 14: 25 16: 20 7014 7015InitMesh: MESH = 50 x 50 x 40 = 100000 7016InitMesh: (bp) = 25 x 25 x 20 = 12500 7017InitMesh: Mesh cutoff (required, used) = 100.000 107.935 Ry 7018ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7019New grid distribution: 2 7020 1 8: 25 6: 25 1: 6 7021 2 8: 25 1: 5 1: 6 7022 3 8: 25 1: 5 7: 20 7023 4 1: 7 1: 5 8: 20 7024 5 1: 7 6: 25 1: 6 7025 6 1: 7 1: 5 1: 7 7026 7 8: 25 6: 25 7: 20 7027 8 1: 7 6: 25 7: 20 7028New grid distribution: 3 7029 1 1: 11 7: 25 1: 7 7030 2 1: 15 1: 6 1: 8 7031 3 1: 11 7: 25 8: 20 7032 4 1: 15 1: 6 9: 20 7033 5 12: 25 7: 25 1: 14 7034 6 16: 25 1: 6 1: 12 7035 7 16: 25 1: 6 13: 20 7036 8 12: 25 7: 25 15: 20 7037Setting up quadratic distribution... 7038ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7039PhiOnMesh: Number of (b)points on node 0 = 2160 7040PhiOnMesh: nlist on node 0 = 4781 7041 7042 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7043 scf: 1 -465.801471 -465.815117 -465.815117 0.006156 -2.268074 0.060150 7044 scf: 2 -465.814567 -465.815003 -465.815003 0.002529 -2.230205 0.096543 7045 scf: 3 -465.815275 -465.815203 -465.815203 0.001510 -2.253541 0.003645 7046 scf: 4 -465.815205 -465.815204 -465.815204 0.000048 -2.253286 0.002041 7047 scf: 5 -465.815205 -465.815205 -465.815205 0.000080 -2.252856 0.000669 7048 7049SCF Convergence by DM+H criterion 7050max |DM_out - DM_in| : 0.0000804003 7051max |H_out - H_in| (eV) : 0.0006692745 7052SCF cycle converged after 5 iterations 7053 7054Using DM_out to compute the final energy and forces 7055No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7056 7057siesta: E_KS(eV) = -465.8152 7058 7059siesta: Atomic forces (eV/Ang): 7060 1 -0.467315 -0.318649 -0.279184 7061 2 0.832252 0.437656 0.089460 7062 3 -0.402597 -0.163931 -0.052919 7063---------------------------------------- 7064 Tot -0.037660 -0.044925 -0.242643 7065---------------------------------------- 7066 Max 0.832252 7067 Res 0.405766 sqrt( Sum f_i^2 / 3N ) 7068---------------------------------------- 7069 Max 0.832252 constrained 7070 7071Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.43 -1.99 -0.84 -0.51 -0.43 -1.66 7072(Free)E + p*V (eV/cell) -465.2819 7073Target enthalpy (eV/cell) -465.8152 7074 7075siesta: Stress tensor (static) (eV/Ang**3): 7076 -0.002141 -0.001009 -0.000257 7077 -0.001010 -0.000758 -0.000083 7078 -0.000258 -0.000083 -0.000390 7079 7080siesta: Pressure (static): 1.75703944 kBar 7081 7082siesta: Stress tensor (total) (eV/Ang**3): 7083 -0.002144 -0.001038 -0.000268 7084 -0.001039 -0.001239 -0.000321 7085 -0.000270 -0.000321 -0.000523 7086 7087siesta: Pressure (total): 2.08614565 kBar 7088 Anneal: Kinetic Energy= 9.4483365518115026E-003 7089 Anneal: Velocity scale factor = 0.99899949949937417 7090 Anneal: Cell scale factor = 1.0000016810869592 7091 7092siesta: Temp_ion = 496.287 K 7093 7094 ==================================== 7095 Begin MD step = 5 7096 ==================================== 7097 7098outcoor: Atomic coordinates (Ang): 7099 0.01035508 0.00077315 0.01150071 1 1 O 7100 0.63880963 0.72113291 0.01444328 2 2 H 7101 -0.81011693 0.44297003 -0.23983951 2 3 H 7102 7103outcell: Unit cell vectors (Ang): 7104 8.000982 0.000000 0.000000 7105 0.000000 7.998924 0.000000 7106 0.000000 0.000000 6.400513 7107 7108outcell: Cell vector modules (Ang) : 8.000982 7.998924 6.400513 7109outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7110outcell: Cell volume (Ang**3) : 409.6280 7111<dSpData1D:S at geom step 5 7112 <sparsity:sparsity for geom step 5 7113 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7114 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7115refcount: 1> 7116new_DM -- step: 5 7117Re-using DM from previous geometries... 7118Number of DMs in history: 1 7119 DM extrapolation coefficients: 71201 1.00000 7121New DM after history re-use: 7122<dSpData2D:SpM extrapolated using coords 7123 <sparsity:sparsity for geom step 5 7124 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7125 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7126refcount: 1> 7127No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7128New grid distribution: 1 7129 1 1: 25 1: 13 1: 5 7130 2 1: 25 1: 13 6: 10 7131 3 1: 25 1: 13 11: 15 7132 4 1: 25 1: 13 16: 20 7133 5 1: 25 14: 25 1: 5 7134 6 1: 25 14: 25 6: 10 7135 7 1: 25 14: 25 11: 15 7136 8 1: 25 14: 25 16: 20 7137 7138InitMesh: MESH = 50 x 50 x 40 = 100000 7139InitMesh: (bp) = 25 x 25 x 20 = 12500 7140InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 7141ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7142New grid distribution: 2 7143 1 8: 25 6: 25 1: 6 7144 2 8: 25 1: 5 1: 6 7145 3 8: 25 1: 5 7: 20 7146 4 1: 7 1: 5 8: 20 7147 5 1: 7 6: 25 1: 6 7148 6 1: 7 1: 5 1: 7 7149 7 8: 25 6: 25 7: 20 7150 8 1: 7 6: 25 7: 20 7151New grid distribution: 3 7152 1 15: 25 7: 25 1: 14 7153 2 1: 15 1: 6 1: 8 7154 3 1: 15 1: 6 9: 20 7155 4 15: 25 7: 25 15: 20 7156 5 1: 14 7: 25 1: 7 7157 6 16: 25 1: 6 1: 12 7158 7 1: 14 7: 25 8: 20 7159 8 16: 25 1: 6 13: 20 7160Setting up quadratic distribution... 7161ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7162PhiOnMesh: Number of (b)points on node 0 = 2160 7163PhiOnMesh: nlist on node 0 = 4784 7164 7165 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7166 scf: 1 -465.805976 -465.816695 -465.816695 0.005782 -2.234604 0.056246 7167 scf: 2 -465.816229 -465.816602 -465.816602 0.002367 -2.199039 0.089427 7168 scf: 3 -465.816837 -465.816774 -465.816774 0.001406 -2.220845 0.003618 7169 scf: 4 -465.816776 -465.816775 -465.816775 0.000044 -2.220619 0.002018 7170 scf: 5 -465.816777 -465.816776 -465.816776 0.000074 -2.220235 0.000633 7171 7172SCF Convergence by DM+H criterion 7173max |DM_out - DM_in| : 0.0000735773 7174max |H_out - H_in| (eV) : 0.0006334530 7175SCF cycle converged after 5 iterations 7176 7177Using DM_out to compute the final energy and forces 7178No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7179 7180siesta: E_KS(eV) = -465.8168 7181 7182siesta: Atomic forces (eV/Ang): 7183 1 -0.374587 -0.425510 -0.243168 7184 2 0.809987 0.463478 0.083087 7185 3 -0.473131 -0.091454 -0.082527 7186---------------------------------------- 7187 Tot -0.037731 -0.053485 -0.242608 7188---------------------------------------- 7189 Max 0.809987 7190 Res 0.407884 sqrt( Sum f_i^2 / 3N ) 7191---------------------------------------- 7192 Max 0.809987 constrained 7193 7194Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.61 -2.20 -0.87 -0.45 -0.52 -1.50 7195(Free)E + p*V (eV/cell) -465.2479 7196Target enthalpy (eV/cell) -465.8168 7197 7198siesta: Stress tensor (static) (eV/Ang**3): 7199 -0.002250 -0.000902 -0.000306 7200 -0.000902 -0.000887 -0.000041 7201 -0.000308 -0.000041 -0.000408 7202 7203siesta: Pressure (static): 1.89276734 kBar 7204 7205siesta: Stress tensor (total) (eV/Ang**3): 7206 -0.002252 -0.000937 -0.000324 7207 -0.000937 -0.001373 -0.000281 7208 -0.000326 -0.000281 -0.000541 7209 7210siesta: Pressure (total): 2.22489414 kBar 7211 Anneal: Kinetic Energy= 9.5263378612578335E-003 7212 Anneal: Velocity scale factor = 0.99899949949937417 7213 Anneal: Cell scale factor = 1.0000017411212361 7214 7215siesta: Temp_ion = 500.384 K 7216 7217 ==================================== 7218 Begin MD step = 6 7219 ==================================== 7220 7221outcoor: Atomic coordinates (Ang): 7222 0.01035822 0.00131614 0.01154533 1 1 O 7223 0.63921908 0.72116919 0.01553589 2 2 H 7224 -0.81100607 0.43450034 -0.24430800 2 3 H 7225 7226outcell: Unit cell vectors (Ang): 7227 8.001040 0.000000 0.000000 7228 0.000000 7.998959 0.000000 7229 0.000000 0.000000 6.400524 7230 7231outcell: Cell vector modules (Ang) : 8.001040 7.998959 6.400524 7232outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7233outcell: Cell volume (Ang**3) : 409.6335 7234<dSpData1D:S at geom step 6 7235 <sparsity:sparsity for geom step 6 7236 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7237 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7238refcount: 1> 7239new_DM -- step: 6 7240Re-using DM from previous geometries... 7241Number of DMs in history: 1 7242 DM extrapolation coefficients: 72431 1.00000 7244New DM after history re-use: 7245<dSpData2D:SpM extrapolated using coords 7246 <sparsity:sparsity for geom step 6 7247 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7248 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7249refcount: 1> 7250No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7251New grid distribution: 1 7252 1 1: 25 1: 13 1: 5 7253 2 1: 25 1: 13 6: 10 7254 3 1: 25 1: 13 11: 15 7255 4 1: 25 1: 13 16: 20 7256 5 1: 25 14: 25 1: 5 7257 6 1: 25 14: 25 6: 10 7258 7 1: 25 14: 25 11: 15 7259 8 1: 25 14: 25 16: 20 7260 7261InitMesh: MESH = 50 x 50 x 40 = 100000 7262InitMesh: (bp) = 25 x 25 x 20 = 12500 7263InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry 7264ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7265New grid distribution: 2 7266 1 8: 25 6: 25 1: 6 7267 2 8: 25 1: 5 1: 6 7268 3 8: 25 1: 5 7: 20 7269 4 1: 7 1: 5 8: 20 7270 5 1: 7 6: 25 1: 6 7271 6 1: 7 1: 5 1: 7 7272 7 8: 25 6: 25 7: 20 7273 8 1: 7 6: 25 7: 20 7274New grid distribution: 3 7275 1 16: 25 7: 25 1: 14 7276 2 1: 15 1: 6 1: 8 7277 3 1: 15 1: 6 9: 20 7278 4 16: 25 7: 25 15: 20 7279 5 1: 15 7: 25 1: 7 7280 6 16: 25 1: 6 1: 12 7281 7 1: 15 7: 25 8: 20 7282 8 16: 25 1: 6 13: 20 7283Setting up quadratic distribution... 7284ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7285PhiOnMesh: Number of (b)points on node 0 = 2160 7286PhiOnMesh: nlist on node 0 = 4784 7287 7288 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7289 scf: 1 -465.810630 -465.818221 -465.818221 0.005361 -2.201227 0.051859 7290 scf: 2 -465.817839 -465.818150 -465.818150 0.002187 -2.168285 0.081591 7291 scf: 3 -465.818346 -465.818293 -465.818293 0.001291 -2.188365 0.003533 7292 scf: 4 -465.818296 -465.818295 -465.818295 0.000041 -2.188173 0.001996 7293 scf: 5 -465.818296 -465.818296 -465.818296 0.000067 -2.187843 0.000590 7294 7295SCF Convergence by DM+H criterion 7296max |DM_out - DM_in| : 0.0000671950 7297max |H_out - H_in| (eV) : 0.0005899628 7298SCF cycle converged after 5 iterations 7299 7300Using DM_out to compute the final energy and forces 7301No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7302 7303siesta: E_KS(eV) = -465.8183 7304 7305siesta: Atomic forces (eV/Ang): 7306 1 -0.276818 -0.514655 -0.207806 7307 2 0.773421 0.475726 0.075680 7308 3 -0.534175 -0.023421 -0.110664 7309---------------------------------------- 7310 Tot -0.037572 -0.062350 -0.242790 7311---------------------------------------- 7312 Max 0.773421 7313 Res 0.410019 sqrt( Sum f_i^2 / 3N ) 7314---------------------------------------- 7315 Max 0.773421 constrained 7316 7317Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.72 -2.36 -0.90 -0.39 -0.61 -1.32 7318(Free)E + p*V (eV/cell) -465.2237 7319Target enthalpy (eV/cell) -465.8183 7320 7321siesta: Stress tensor (static) (eV/Ang**3): 7322 -0.002319 -0.000782 -0.000352 7323 -0.000783 -0.000984 -0.000000 7324 -0.000354 -0.000000 -0.000425 7325 7326siesta: Pressure (static): 1.99082891 kBar 7327 7328siesta: Stress tensor (total) (eV/Ang**3): 7329 -0.002323 -0.000825 -0.000377 7330 -0.000826 -0.001472 -0.000243 7331 -0.000378 -0.000243 -0.000559 7332 7333siesta: Pressure (total): 2.32569336 kBar 7334 Anneal: Kinetic Energy= 9.6000495290251790E-003 7335 Anneal: Velocity scale factor = 0.99899949949937417 7336 Anneal: Cell scale factor = 1.0000018009122646 7337 7338siesta: Temp_ion = 504.256 K 7339 7340 ==================================== 7341 Begin MD step = 7 7342 ==================================== 7343 7344outcoor: Atomic coordinates (Ang): 7345 0.01035475 0.00184574 0.01158489 1 1 O 7346 0.63992099 0.72138594 0.01665499 2 2 H 7347 -0.81209609 0.42603879 -0.24880951 2 3 H 7348 7349outcell: Unit cell vectors (Ang): 7350 8.001099 0.000000 0.000000 7351 0.000000 7.998997 0.000000 7352 0.000000 0.000000 6.400536 7353 7354outcell: Cell vector modules (Ang) : 8.001099 7.998997 6.400536 7355outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7356outcell: Cell volume (Ang**3) : 409.6392 7357<dSpData1D:S at geom step 7 7358 <sparsity:sparsity for geom step 7 7359 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7360 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7361refcount: 1> 7362new_DM -- step: 7 7363Re-using DM from previous geometries... 7364Number of DMs in history: 1 7365 DM extrapolation coefficients: 73661 1.00000 7367New DM after history re-use: 7368<dSpData2D:SpM extrapolated using coords 7369 <sparsity:sparsity for geom step 7 7370 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7371 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7372refcount: 1> 7373No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7374New grid distribution: 1 7375 1 1: 25 1: 13 1: 5 7376 2 1: 25 1: 13 6: 10 7377 3 1: 25 1: 13 11: 15 7378 4 1: 25 1: 13 16: 20 7379 5 1: 25 14: 25 1: 5 7380 6 1: 25 14: 25 6: 10 7381 7 1: 25 14: 25 11: 15 7382 8 1: 25 14: 25 16: 20 7383 7384InitMesh: MESH = 50 x 50 x 40 = 100000 7385InitMesh: (bp) = 25 x 25 x 20 = 12500 7386InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry 7387ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7388New grid distribution: 2 7389 1 8: 25 6: 25 1: 6 7390 2 8: 25 1: 5 1: 6 7391 3 8: 25 1: 5 7: 20 7392 4 1: 7 1: 5 8: 20 7393 5 1: 7 6: 25 1: 6 7394 6 1: 7 1: 5 1: 7 7395 7 8: 25 6: 25 7: 20 7396 8 1: 7 6: 25 7: 20 7397New grid distribution: 3 7398 1 16: 25 7: 25 1: 14 7399 2 1: 15 1: 6 1: 8 7400 3 1: 15 1: 6 9: 20 7401 4 16: 25 7: 25 15: 20 7402 5 1: 15 7: 25 1: 7 7403 6 16: 25 1: 6 1: 12 7404 7 1: 15 7: 25 8: 20 7405 8 16: 25 1: 6 13: 20 7406Setting up quadratic distribution... 7407ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7408PhiOnMesh: Number of (b)points on node 0 = 2160 7409PhiOnMesh: nlist on node 0 = 4782 7410 7411 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7412 scf: 1 -465.815401 -465.819735 -465.819735 0.005223 -2.168160 0.047087 7413 scf: 2 -465.819433 -465.819683 -465.819683 0.001994 -2.138103 0.073197 7414 scf: 3 -465.819843 -465.819800 -465.819800 0.001168 -2.156296 0.003385 7415 scf: 4 -465.819802 -465.819801 -465.819801 0.000040 -2.156144 0.002015 7416 scf: 5 -465.819802 -465.819802 -465.819802 0.000066 -2.155875 0.000583 7417 7418SCF Convergence by DM+H criterion 7419max |DM_out - DM_in| : 0.0000659088 7420max |H_out - H_in| (eV) : 0.0005832029 7421SCF cycle converged after 5 iterations 7422 7423Using DM_out to compute the final energy and forces 7424No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7425 7426siesta: E_KS(eV) = -465.8198 7427 7428siesta: Atomic forces (eV/Ang): 7429 1 -0.176792 -0.584559 -0.173621 7430 2 0.723169 0.474746 0.067242 7431 3 -0.583770 0.039296 -0.136478 7432---------------------------------------- 7433 Tot -0.037393 -0.070517 -0.242856 7434---------------------------------------- 7435 Max 0.723169 7436 Res 0.410548 sqrt( Sum f_i^2 / 3N ) 7437---------------------------------------- 7438 Max 0.723169 constrained 7439 7440Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.77 -2.46 -0.92 -0.33 -0.68 -1.13 7441(Free)E + p*V (eV/cell) -465.2099 7442Target enthalpy (eV/cell) -465.8198 7443 7444siesta: Stress tensor (static) (eV/Ang**3): 7445 -0.002345 -0.000654 -0.000391 7446 -0.000654 -0.001049 0.000039 7447 -0.000393 0.000039 -0.000440 7448 7449siesta: Pressure (static): 2.04807192 kBar 7450 7451siesta: Stress tensor (total) (eV/Ang**3): 7452 -0.002353 -0.000707 -0.000423 7453 -0.000708 -0.001536 -0.000207 7454 -0.000425 -0.000207 -0.000577 7455 7456siesta: Pressure (total): 2.38552290 kBar 7457 Anneal: Kinetic Energy= 9.6719600354542978E-003 7458 Anneal: Velocity scale factor = 0.99899949949937417 7459 Anneal: Cell scale factor = 1.0000018597337175 7460 7461siesta: Temp_ion = 508.033 K 7462 7463 ==================================== 7464 Begin MD step = 8 7465 ==================================== 7466 7467outcoor: Atomic coordinates (Ang): 7468 0.01034705 0.00236030 0.01162022 1 1 O 7469 0.64089567 0.72178232 0.01779734 2 2 H 7470 -0.81340528 0.41760906 -0.25335378 2 3 H 7471 7472outcell: Unit cell vectors (Ang): 7473 8.001160 0.000000 0.000000 7474 0.000000 7.999036 0.000000 7475 0.000000 0.000000 6.400548 7476 7477outcell: Cell vector modules (Ang) : 8.001160 7.999036 6.400548 7478outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7479outcell: Cell volume (Ang**3) : 409.6451 7480<dSpData1D:S at geom step 8 7481 <sparsity:sparsity for geom step 8 7482 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7483 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7484refcount: 1> 7485new_DM -- step: 8 7486Re-using DM from previous geometries... 7487Number of DMs in history: 1 7488 DM extrapolation coefficients: 74891 1.00000 7490New DM after history re-use: 7491<dSpData2D:SpM extrapolated using coords 7492 <sparsity:sparsity for geom step 8 7493 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7494 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7495refcount: 1> 7496No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7497New grid distribution: 1 7498 1 1: 25 1: 13 1: 5 7499 2 1: 25 1: 13 6: 10 7500 3 1: 25 1: 13 11: 15 7501 4 1: 25 1: 13 16: 20 7502 5 1: 25 14: 25 1: 5 7503 6 1: 25 14: 25 6: 10 7504 7 1: 25 14: 25 11: 15 7505 8 1: 25 14: 25 16: 20 7506 7507InitMesh: MESH = 50 x 50 x 40 = 100000 7508InitMesh: (bp) = 25 x 25 x 20 = 12500 7509InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry 7510ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7511New grid distribution: 2 7512 1 8: 25 6: 25 1: 6 7513 2 8: 25 1: 5 1: 6 7514 3 8: 25 1: 5 7: 20 7515 4 1: 7 1: 5 8: 20 7516 5 1: 7 6: 25 1: 6 7517 6 1: 7 1: 5 1: 7 7518 7 8: 25 6: 25 7: 20 7519 8 1: 7 6: 25 7: 20 7520New grid distribution: 3 7521 1 16: 25 7: 25 1: 14 7522 2 1: 15 1: 6 1: 8 7523 3 1: 15 1: 6 9: 20 7524 4 16: 25 7: 25 15: 20 7525 5 1: 15 7: 25 1: 7 7526 6 16: 25 1: 6 1: 12 7527 7 1: 15 7: 25 8: 20 7528 8 16: 25 1: 6 13: 20 7529Setting up quadratic distribution... 7530ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7531PhiOnMesh: Number of (b)points on node 0 = 2160 7532PhiOnMesh: nlist on node 0 = 4789 7533 7534 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7535 scf: 1 -465.820210 -465.821230 -465.821230 0.005307 -2.135620 0.042042 7536 scf: 2 -465.821003 -465.821196 -465.821196 0.001792 -2.108639 0.064436 7537 scf: 3 -465.821322 -465.821288 -465.821288 0.001039 -2.124830 0.003178 7538 scf: 4 -465.821290 -465.821289 -465.821289 0.000039 -2.124723 0.002009 7539 scf: 5 -465.821290 -465.821290 -465.821290 0.000064 -2.124522 0.000629 7540 7541SCF Convergence by DM+H criterion 7542max |DM_out - DM_in| : 0.0000640648 7543max |H_out - H_in| (eV) : 0.0006285189 7544SCF cycle converged after 5 iterations 7545 7546Using DM_out to compute the final energy and forces 7547No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7548 7549siesta: E_KS(eV) = -465.8213 7550 7551siesta: Atomic forces (eV/Ang): 7552 1 -0.077258 -0.635354 -0.141593 7553 2 0.659838 0.461134 0.057723 7554 3 -0.620247 0.096071 -0.159311 7555---------------------------------------- 7556 Tot -0.037667 -0.078149 -0.243182 7557---------------------------------------- 7558 Max 0.659838 7559 Res 0.408299 sqrt( Sum f_i^2 / 3N ) 7560---------------------------------------- 7561 Max 0.659838 constrained 7562 7563Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.75 -2.51 -0.95 -0.28 -0.74 -0.94 7564(Free)E + p*V (eV/cell) -465.2067 7565Target enthalpy (eV/cell) -465.8213 7566 7567siesta: Stress tensor (static) (eV/Ang**3): 7568 -0.002326 -0.000519 -0.000422 7569 -0.000519 -0.001084 0.000075 7570 -0.000424 0.000075 -0.000455 7571 7572siesta: Pressure (static): 2.06384618 kBar 7573 7574siesta: Stress tensor (total) (eV/Ang**3): 7575 -0.002340 -0.000585 -0.000463 7576 -0.000585 -0.001568 -0.000173 7577 -0.000465 -0.000173 -0.000594 7578 7579siesta: Pressure (total): 2.40382013 kBar 7580 Anneal: Kinetic Energy= 9.7429751886655355E-003 7581 Anneal: Velocity scale factor = 0.99899949949937417 7582 Anneal: Cell scale factor = 1.0000019149875921 7583 7584siesta: Temp_ion = 511.763 K 7585 7586 ==================================== 7587 Begin MD step = 9 7588 ==================================== 7589 7590outcoor: Atomic coordinates (Ang): 7591 0.01033751 0.00285864 0.01165209 1 1 O 7592 0.64211846 0.72235276 0.01895929 2 2 H 7593 -0.81494693 0.40923257 -0.25794936 2 3 H 7594 7595outcell: Unit cell vectors (Ang): 7596 8.001220 0.000000 0.000000 7597 0.000000 7.999076 0.000000 7598 0.000000 0.000000 6.400560 7599 7600outcell: Cell vector modules (Ang) : 8.001220 7.999076 6.400560 7601outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7602outcell: Cell volume (Ang**3) : 409.6510 7603<dSpData1D:S at geom step 9 7604 <sparsity:sparsity for geom step 9 7605 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7606 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7607refcount: 1> 7608new_DM -- step: 9 7609Re-using DM from previous geometries... 7610Number of DMs in history: 1 7611 DM extrapolation coefficients: 76121 1.00000 7613New DM after history re-use: 7614<dSpData2D:SpM extrapolated using coords 7615 <sparsity:sparsity for geom step 9 7616 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7617 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7618refcount: 1> 7619No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7620New grid distribution: 1 7621 1 1: 25 1: 13 1: 5 7622 2 1: 25 1: 13 6: 10 7623 3 1: 25 1: 13 11: 15 7624 4 1: 25 1: 13 16: 20 7625 5 1: 25 14: 25 1: 5 7626 6 1: 25 14: 25 6: 10 7627 7 1: 25 14: 25 11: 15 7628 8 1: 25 14: 25 16: 20 7629 7630InitMesh: MESH = 50 x 50 x 40 = 100000 7631InitMesh: (bp) = 25 x 25 x 20 = 12500 7632InitMesh: Mesh cutoff (required, used) = 100.000 107.927 Ry 7633ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7634New grid distribution: 2 7635 1 8: 25 6: 25 1: 6 7636 2 8: 25 1: 5 1: 6 7637 3 8: 25 1: 5 7: 20 7638 4 1: 7 1: 5 8: 20 7639 5 1: 7 6: 25 1: 6 7640 6 1: 7 1: 5 1: 7 7641 7 8: 25 6: 25 7: 20 7642 8 1: 7 6: 25 7: 20 7643New grid distribution: 3 7644 1 16: 25 7: 25 1: 14 7645 2 1: 15 1: 6 1: 8 7646 3 1: 15 1: 6 9: 20 7647 4 16: 25 7: 25 15: 20 7648 5 1: 15 7: 25 1: 7 7649 6 16: 25 1: 6 1: 12 7650 7 1: 15 7: 25 8: 20 7651 8 16: 25 1: 6 13: 20 7652Setting up quadratic distribution... 7653ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7654PhiOnMesh: Number of (b)points on node 0 = 2160 7655PhiOnMesh: nlist on node 0 = 4776 7656 7657 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7658 scf: 1 -465.824989 -465.822712 -465.822712 0.005389 -2.103835 0.036819 7659 scf: 2 -465.822550 -465.822693 -465.822693 0.001583 -2.080061 0.055454 7660 scf: 3 -465.822790 -465.822763 -465.822763 0.000907 -2.094169 0.003132 7661 scf: 4 -465.822765 -465.822764 -465.822764 0.000038 -2.094113 0.001972 7662 scf: 5 -465.822766 -465.822765 -465.822765 0.000062 -2.093985 0.000666 7663 7664SCF Convergence by DM+H criterion 7665max |DM_out - DM_in| : 0.0000615136 7666max |H_out - H_in| (eV) : 0.0006656556 7667SCF cycle converged after 5 iterations 7668 7669Using DM_out to compute the final energy and forces 7670No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7671 7672siesta: E_KS(eV) = -465.8228 7673 7674siesta: Atomic forces (eV/Ang): 7675 1 0.019312 -0.667339 -0.112278 7676 2 0.584823 0.435952 0.047149 7677 3 -0.641579 0.146222 -0.178243 7678---------------------------------------- 7679 Tot -0.037445 -0.085166 -0.243372 7680---------------------------------------- 7681 Max 0.667339 7682 Res 0.402408 sqrt( Sum f_i^2 / 3N ) 7683---------------------------------------- 7684 Max 0.667339 constrained 7685 7686Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.65 -2.51 -0.98 -0.23 -0.79 -0.74 7687(Free)E + p*V (eV/cell) -465.2145 7688Target enthalpy (eV/cell) -465.8228 7689 7690siesta: Stress tensor (static) (eV/Ang**3): 7691 -0.002259 -0.000379 -0.000444 7692 -0.000380 -0.001087 0.000108 7693 -0.000446 0.000108 -0.000467 7694 7695siesta: Pressure (static): 2.03649392 kBar 7696 7697siesta: Stress tensor (total) (eV/Ang**3): 7698 -0.002279 -0.000458 -0.000494 7699 -0.000459 -0.001566 -0.000142 7700 -0.000495 -0.000142 -0.000609 7701 7702siesta: Pressure (total): 2.37895921 kBar 7703 Anneal: Kinetic Energy= 9.8122086837713271E-003 7704 Anneal: Velocity scale factor = 0.99899949949937417 7705 Anneal: Cell scale factor = 1.0000019662018877 7706 7707siesta: Temp_ion = 515.400 K 7708 7709 ==================================== 7710 Begin MD step = 10 7711 ==================================== 7712 7713outcoor: Atomic coordinates (Ang): 7714 0.01032846 0.00334002 0.01168122 1 1 O 7715 0.64356035 0.72308728 0.02013679 2 2 H 7716 -0.81672852 0.40092818 -0.26260333 2 3 H 7717 7718outcell: Unit cell vectors (Ang): 7719 8.001279 0.000000 0.000000 7720 0.000000 7.999116 0.000000 7721 0.000000 0.000000 6.400573 7722 7723outcell: Cell vector modules (Ang) : 8.001279 7.999116 6.400573 7724outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7725outcell: Cell volume (Ang**3) : 409.6569 7726<dSpData1D:S at geom step 10 7727 <sparsity:sparsity for geom step 10 7728 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7729 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7730refcount: 1> 7731new_DM -- step: 10 7732Re-using DM from previous geometries... 7733Number of DMs in history: 1 7734 DM extrapolation coefficients: 77351 1.00000 7736New DM after history re-use: 7737<dSpData2D:SpM extrapolated using coords 7738 <sparsity:sparsity for geom step 10 7739 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7740 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7741refcount: 1> 7742No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7743New grid distribution: 1 7744 1 1: 25 1: 13 1: 5 7745 2 1: 25 1: 13 6: 10 7746 3 1: 25 1: 13 11: 15 7747 4 1: 25 1: 13 16: 20 7748 5 1: 25 14: 25 1: 5 7749 6 1: 25 14: 25 6: 10 7750 7 1: 25 14: 25 11: 15 7751 8 1: 25 14: 25 16: 20 7752 7753InitMesh: MESH = 50 x 50 x 40 = 100000 7754InitMesh: (bp) = 25 x 25 x 20 = 12500 7755InitMesh: Mesh cutoff (required, used) = 100.000 107.925 Ry 7756ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7757New grid distribution: 2 7758 1 8: 25 6: 25 1: 6 7759 2 8: 25 1: 5 1: 6 7760 3 8: 25 1: 5 7: 20 7761 4 1: 7 1: 5 8: 20 7762 5 1: 7 6: 25 1: 6 7763 6 1: 7 1: 5 1: 7 7764 7 8: 25 6: 25 7: 20 7765 8 1: 7 6: 25 7: 20 7766New grid distribution: 3 7767 1 16: 25 7: 25 1: 14 7768 2 1: 14 1: 6 1: 8 7769 3 1: 14 1: 6 9: 20 7770 4 16: 25 7: 25 15: 20 7771 5 1: 15 7: 25 1: 7 7772 6 15: 25 1: 6 1: 12 7773 7 1: 15 7: 25 8: 20 7774 8 15: 25 1: 6 13: 20 7775Setting up quadratic distribution... 7776ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7777PhiOnMesh: Number of (b)points on node 0 = 2160 7778PhiOnMesh: nlist on node 0 = 4782 7779 7780 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7781 scf: 1 -465.829620 -465.824135 -465.824135 0.005467 -2.073027 0.031540 7782 scf: 2 -465.824029 -465.824130 -465.824130 0.001373 -2.052514 0.046453 7783 scf: 3 -465.824201 -465.824181 -465.824181 0.000773 -2.064507 0.003024 7784 scf: 4 -465.824183 -465.824182 -465.824182 0.000038 -2.064509 0.001899 7785 scf: 5 -465.824183 -465.824183 -465.824183 0.000058 -2.064458 0.000690 7786 7787SCF Convergence by DM+H criterion 7788max |DM_out - DM_in| : 0.0000581044 7789max |H_out - H_in| (eV) : 0.0006902925 7790SCF cycle converged after 5 iterations 7791 7792Using DM_out to compute the final energy and forces 7793No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7794 7795siesta: E_KS(eV) = -465.8242 7796 7797siesta: Atomic forces (eV/Ang): 7798 1 0.109803 -0.681811 -0.086427 7799 2 0.499256 0.400446 0.035448 7800 3 -0.646738 0.189411 -0.192662 7801---------------------------------------- 7802 Tot -0.037680 -0.091954 -0.243641 7803---------------------------------------- 7804 Max 0.681811 7805 Res 0.392503 sqrt( Sum f_i^2 / 3N ) 7806---------------------------------------- 7807 Max 0.681811 constrained 7808 7809Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.48 -2.46 -1.00 -0.18 -0.83 -0.53 7810(Free)E + p*V (eV/cell) -465.2329 7811Target enthalpy (eV/cell) -465.8242 7812 7813siesta: Stress tensor (static) (eV/Ang**3): 7814 -0.002143 -0.000238 -0.000455 7815 -0.000238 -0.001065 0.000139 7816 -0.000457 0.000139 -0.000477 7817 7818siesta: Pressure (static): 1.96771280 kBar 7819 7820siesta: Stress tensor (total) (eV/Ang**3): 7821 -0.002171 -0.000331 -0.000514 7822 -0.000332 -0.001537 -0.000114 7823 -0.000516 -0.000114 -0.000622 7824 7825siesta: Pressure (total): 2.31260671 kBar 7826 Anneal: Kinetic Energy= 9.8769488234395440E-003 7827 Anneal: Velocity scale factor = 0.99899949949937417 7828 Anneal: Cell scale factor = 1.0000020092850732 7829 7830siesta: Temp_ion = 518.800 K 7831 7832 ==================================== 7833 Begin MD step = 11 7834 ==================================== 7835 7836outcoor: Atomic coordinates (Ang): 7837 0.01032205 0.00380413 0.01170822 1 1 O 7838 0.64518839 0.72397203 0.02132538 2 2 H 7839 -0.81875141 0.39271207 -0.26732103 2 3 H 7840 7841outcell: Unit cell vectors (Ang): 7842 8.001334 0.000000 0.000000 7843 0.000000 7.999156 0.000000 7844 0.000000 0.000000 6.400586 7845 7846outcell: Cell vector modules (Ang) : 8.001334 7.999156 6.400586 7847outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7848outcell: Cell volume (Ang**3) : 409.6626 7849<dSpData1D:S at geom step 11 7850 <sparsity:sparsity for geom step 11 7851 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7852 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7853refcount: 1> 7854new_DM -- step: 11 7855Re-using DM from previous geometries... 7856Number of DMs in history: 1 7857 DM extrapolation coefficients: 78581 1.00000 7859New DM after history re-use: 7860<dSpData2D:SpM extrapolated using coords 7861 <sparsity:sparsity for geom step 11 7862 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7863 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7864refcount: 1> 7865No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7866New grid distribution: 1 7867 1 1: 25 1: 13 1: 5 7868 2 1: 25 1: 13 6: 10 7869 3 1: 25 1: 13 11: 15 7870 4 1: 25 1: 13 16: 20 7871 5 1: 25 14: 25 1: 5 7872 6 1: 25 14: 25 6: 10 7873 7 1: 25 14: 25 11: 15 7874 8 1: 25 14: 25 16: 20 7875 7876InitMesh: MESH = 50 x 50 x 40 = 100000 7877InitMesh: (bp) = 25 x 25 x 20 = 12500 7878InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry 7879ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 7880New grid distribution: 2 7881 1 8: 25 6: 25 1: 6 7882 2 8: 25 1: 5 1: 6 7883 3 8: 25 1: 5 7: 20 7884 4 1: 7 1: 5 8: 20 7885 5 1: 7 6: 25 1: 6 7886 6 1: 7 1: 5 1: 7 7887 7 8: 25 6: 25 7: 20 7888 8 1: 7 6: 25 7: 20 7889New grid distribution: 3 7890 1 16: 25 7: 25 1: 14 7891 2 1: 14 1: 6 1: 8 7892 3 1: 14 1: 6 9: 20 7893 4 16: 25 7: 25 15: 20 7894 5 1: 15 7: 25 1: 7 7895 6 15: 25 1: 6 1: 12 7896 7 1: 15 7: 25 8: 20 7897 8 15: 25 1: 6 13: 20 7898Setting up quadratic distribution... 7899ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 7900PhiOnMesh: Number of (b)points on node 0 = 2160 7901PhiOnMesh: nlist on node 0 = 4778 7902 7903 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 7904 scf: 1 -465.833975 -465.825443 -465.825443 0.005541 -2.043417 0.026308 7905 scf: 2 -465.825381 -465.825448 -465.825448 0.001165 -2.026153 0.037596 7906 scf: 3 -465.825499 -465.825484 -465.825484 0.000641 -2.036041 0.002837 7907 scf: 4 -465.825486 -465.825485 -465.825485 0.000037 -2.036105 0.001784 7908 scf: 5 -465.825486 -465.825485 -465.825485 0.000054 -2.036136 0.000696 7909 7910SCF Convergence by DM+H criterion 7911max |DM_out - DM_in| : 0.0000537062 7912max |H_out - H_in| (eV) : 0.0006960461 7913SCF cycle converged after 5 iterations 7914 7915Using DM_out to compute the final energy and forces 7916No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7917 7918siesta: E_KS(eV) = -465.8255 7919 7920siesta: Atomic forces (eV/Ang): 7921 1 0.191762 -0.679721 -0.064777 7922 2 0.405045 0.356254 0.022702 7923 3 -0.635119 0.225316 -0.202009 7924---------------------------------------- 7925 Tot -0.038312 -0.098151 -0.244084 7926---------------------------------------- 7927 Max 0.679721 7928 Res 0.378511 sqrt( Sum f_i^2 / 3N ) 7929---------------------------------------- 7930 Max 0.679721 constrained 7931 7932Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -3.23 -2.37 -1.01 -0.14 -0.84 -0.33 7933(Free)E + p*V (eV/cell) -465.2612 7934Target enthalpy (eV/cell) -465.8255 7935 7936siesta: Stress tensor (static) (eV/Ang**3): 7937 -0.001980 -0.000098 -0.000454 7938 -0.000099 -0.001018 0.000165 7939 -0.000456 0.000165 -0.000484 7940 7941siesta: Pressure (static): 1.85968752 kBar 7942 7943siesta: Stress tensor (total) (eV/Ang**3): 7944 -0.002018 -0.000206 -0.000523 7945 -0.000207 -0.001481 -0.000090 7946 -0.000524 -0.000090 -0.000633 7947 7948siesta: Pressure (total): 2.20685215 kBar 7949 Anneal: Kinetic Energy= 9.9328936223373604E-003 7950 Anneal: Velocity scale factor = 0.99899949949937417 7951 Anneal: Cell scale factor = 1.0000020451781642 7952 7953siesta: Temp_ion = 521.739 K 7954 7955 ==================================== 7956 Begin MD step = 12 7957 ==================================== 7958 7959outcoor: Atomic coordinates (Ang): 7960 0.01032023 0.00425105 0.01173361 1 1 O 7961 0.64696639 0.72498992 0.02252019 2 2 H 7962 -0.82101060 0.38459765 -0.27210589 2 3 H 7963 7964outcell: Unit cell vectors (Ang): 7965 8.001386 0.000000 0.000000 7966 0.000000 7.999193 0.000000 7967 0.000000 0.000000 6.400599 7968 7969outcell: Cell vector modules (Ang) : 8.001386 7.999193 6.400599 7970outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 7971outcell: Cell volume (Ang**3) : 409.6680 7972<dSpData1D:S at geom step 12 7973 <sparsity:sparsity for geom step 12 7974 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 7975 <dData1D:(new from dSpData1D) n=69, refcount: 1> 7976refcount: 1> 7977new_DM -- step: 12 7978Re-using DM from previous geometries... 7979Number of DMs in history: 1 7980 DM extrapolation coefficients: 79811 1.00000 7982New DM after history re-use: 7983<dSpData2D:SpM extrapolated using coords 7984 <sparsity:sparsity for geom step 12 7985 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 7986 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 7987refcount: 1> 7988No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 7989New grid distribution: 1 7990 1 1: 25 1: 13 1: 5 7991 2 1: 25 1: 13 6: 10 7992 3 1: 25 1: 13 11: 15 7993 4 1: 25 1: 13 16: 20 7994 5 1: 25 14: 25 1: 5 7995 6 1: 25 14: 25 6: 10 7996 7 1: 25 14: 25 11: 15 7997 8 1: 25 14: 25 16: 20 7998 7999InitMesh: MESH = 50 x 50 x 40 = 100000 8000InitMesh: (bp) = 25 x 25 x 20 = 12500 8001InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry 8002ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8003New grid distribution: 2 8004 1 8: 25 6: 25 1: 6 8005 2 8: 25 1: 5 1: 6 8006 3 8: 25 1: 5 7: 20 8007 4 1: 7 1: 5 8: 20 8008 5 1: 7 6: 25 1: 6 8009 6 1: 7 1: 5 1: 7 8010 7 8: 25 6: 25 7: 20 8011 8 1: 7 6: 25 7: 20 8012New grid distribution: 3 8013 1 16: 25 7: 25 1: 14 8014 2 1: 14 1: 6 1: 8 8015 3 1: 14 1: 6 9: 20 8016 4 16: 25 7: 25 15: 20 8017 5 1: 15 7: 25 1: 7 8018 6 15: 25 1: 6 1: 12 8019 7 1: 15 7: 25 8: 20 8020 8 15: 25 1: 6 13: 20 8021Setting up quadratic distribution... 8022ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 8023PhiOnMesh: Number of (b)points on node 0 = 2160 8024PhiOnMesh: nlist on node 0 = 4774 8025 8026 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8027 scf: 1 -465.837913 -465.826558 -465.826558 0.005607 -2.015226 0.021225 8028 scf: 2 -465.826530 -465.826570 -465.826570 0.000964 -2.001128 0.029038 8029 scf: 3 -465.826606 -465.826595 -465.826595 0.000513 -2.008969 0.002551 8030 scf: 4 -465.826597 -465.826596 -465.826596 0.000034 -2.009097 0.001616 8031 scf: 5 -465.826597 -465.826596 -465.826596 0.000052 -2.009208 0.000672 8032 8033SCF Convergence by DM+H criterion 8034max |DM_out - DM_in| : 0.0000522378 8035max |H_out - H_in| (eV) : 0.0006715550 8036SCF cycle converged after 5 iterations 8037 8038Using DM_out to compute the final energy and forces 8039No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8040 8041siesta: E_KS(eV) = -465.8266 8042 8043siesta: Atomic forces (eV/Ang): 8044 1 0.263146 -0.663592 -0.047832 8045 2 0.303942 0.305109 0.009028 8046 3 -0.606135 0.254011 -0.205859 8047---------------------------------------- 8048 Tot -0.039048 -0.104472 -0.244664 8049---------------------------------------- 8050 Max 0.663592 8051 Res 0.360823 sqrt( Sum f_i^2 / 3N ) 8052---------------------------------------- 8053 Max 0.663592 constrained 8054 8055Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.91 -2.25 -1.03 -0.11 -0.83 -0.14 8056(Free)E + p*V (eV/cell) -465.2990 8057Target enthalpy (eV/cell) -465.8266 8058 8059siesta: Stress tensor (static) (eV/Ang**3): 8060 -0.001771 0.000037 -0.000441 8061 0.000037 -0.000953 0.000188 8062 -0.000442 0.000188 -0.000487 8063 8064siesta: Pressure (static): 1.71437972 kBar 8065 8066siesta: Stress tensor (total) (eV/Ang**3): 8067 -0.001818 -0.000084 -0.000519 8068 -0.000085 -0.001405 -0.000069 8069 -0.000520 -0.000069 -0.000640 8070 8071siesta: Pressure (total): 2.06350602 kBar 8072 Anneal: Kinetic Energy= 9.9744473583089927E-003 8073 Anneal: Velocity scale factor = 0.99899949949937417 8074 Anneal: Cell scale factor = 1.0000020676820820 8075 8076siesta: Temp_ion = 523.921 K 8077 8078 ==================================== 8079 Begin MD step = 13 8080 ==================================== 8081 8082outcoor: Atomic coordinates (Ang): 8083 0.01032471 0.00468121 0.01175781 1 1 O 8084 0.64885563 0.72612124 0.02371604 2 2 H 8085 -0.82349450 0.37659556 -0.27695921 2 3 H 8086 8087outcell: Unit cell vectors (Ang): 8088 8.001433 0.000000 0.000000 8089 0.000000 7.999229 0.000000 8090 0.000000 0.000000 6.400612 8091 8092outcell: Cell vector modules (Ang) : 8.001433 7.999229 6.400612 8093outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8094outcell: Cell volume (Ang**3) : 409.6731 8095<dSpData1D:S at geom step 13 8096 <sparsity:sparsity for geom step 13 8097 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8098 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8099refcount: 1> 8100new_DM -- step: 13 8101Re-using DM from previous geometries... 8102Number of DMs in history: 1 8103 DM extrapolation coefficients: 81041 1.00000 8105New DM after history re-use: 8106<dSpData2D:SpM extrapolated using coords 8107 <sparsity:sparsity for geom step 13 8108 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8109 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8110refcount: 1> 8111No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8112New grid distribution: 1 8113 1 1: 25 1: 13 1: 5 8114 2 1: 25 1: 13 6: 10 8115 3 1: 25 1: 13 11: 15 8116 4 1: 25 1: 13 16: 20 8117 5 1: 25 14: 25 1: 5 8118 6 1: 25 14: 25 6: 10 8119 7 1: 25 14: 25 11: 15 8120 8 1: 25 14: 25 16: 20 8121 8122InitMesh: MESH = 50 x 50 x 40 = 100000 8123InitMesh: (bp) = 25 x 25 x 20 = 12500 8124InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry 8125ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8126New grid distribution: 2 8127 1 7: 25 6: 25 1: 6 8128 2 8: 25 1: 5 1: 6 8129 3 8: 25 1: 5 7: 20 8130 4 1: 7 1: 5 8: 20 8131 5 1: 6 6: 25 1: 6 8132 6 1: 7 1: 5 1: 7 8133 7 7: 25 6: 25 7: 20 8134 8 1: 6 6: 25 7: 20 8135New grid distribution: 3 8136 1 16: 25 7: 25 1: 14 8137 2 1: 14 1: 6 1: 8 8138 3 1: 14 1: 6 9: 20 8139 4 16: 25 7: 25 15: 20 8140 5 1: 15 7: 25 1: 7 8141 6 15: 25 1: 6 1: 12 8142 7 1: 15 7: 25 8: 20 8143 8 15: 25 1: 6 13: 20 8144Setting up quadratic distribution... 8145ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8146PhiOnMesh: Number of (b)points on node 0 = 2280 8147PhiOnMesh: nlist on node 0 = 5051 8148 8149 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8150 scf: 1 -465.841275 -465.827383 -465.827383 0.005665 -1.988656 0.016393 8151 scf: 2 -465.827372 -465.827394 -465.827394 0.000775 -1.977579 0.020944 8152 scf: 3 -465.827419 -465.827411 -465.827411 0.000392 -1.983485 0.002178 8153 scf: 4 -465.827412 -465.827412 -465.827412 0.000030 -1.983669 0.001461 8154 scf: 5 -465.827412 -465.827412 -465.827412 0.000055 -1.983857 0.000594 8155 8156SCF Convergence by DM+H criterion 8157max |DM_out - DM_in| : 0.0000550732 8158max |H_out - H_in| (eV) : 0.0005941389 8159SCF cycle converged after 5 iterations 8160 8161Using DM_out to compute the final energy and forces 8162No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8163 8164siesta: E_KS(eV) = -465.8274 8165 8166siesta: Atomic forces (eV/Ang): 8167 1 0.322474 -0.634314 -0.035994 8168 2 0.198028 0.248840 -0.005542 8169 3 -0.560048 0.275743 -0.203928 8170---------------------------------------- 8171 Tot -0.039546 -0.109732 -0.245464 8172---------------------------------------- 8173 Max 0.634314 8174 Res 0.339948 sqrt( Sum f_i^2 / 3N ) 8175---------------------------------------- 8176 Max 0.634314 constrained 8177 8178Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.52 -2.10 -1.03 -0.08 -0.80 0.05 8179(Free)E + p*V (eV/cell) -465.3456 8180Target enthalpy (eV/cell) -465.8274 8181 8182siesta: Stress tensor (static) (eV/Ang**3): 8183 -0.001519 0.000168 -0.000414 8184 0.000168 -0.000868 0.000206 8185 -0.000415 0.000206 -0.000485 8186 8187siesta: Pressure (static): 1.53359723 kBar 8188 8189siesta: Stress tensor (total) (eV/Ang**3): 8190 -0.001576 0.000034 -0.000501 8191 0.000033 -0.001310 -0.000052 8192 -0.000502 -0.000052 -0.000642 8193 8194siesta: Pressure (total): 1.88417960 kBar 8195 Anneal: Kinetic Energy= 9.9951127989971553E-003 8196 Anneal: Velocity scale factor = 0.99899949949937417 8197 Anneal: Cell scale factor = 1.0000020757891730 8198 8199siesta: Temp_ion = 525.007 K 8200 8201 ==================================== 8202 Begin MD step = 14 8203 ==================================== 8204 8205outcoor: Atomic coordinates (Ang): 8206 0.01033688 0.00509533 0.01178111 1 1 O 8207 0.65081568 0.72734440 0.02490741 2 2 H 8208 -0.82618507 0.36871381 -0.28188013 2 3 H 8209 8210outcell: Unit cell vectors (Ang): 8211 8.001474 0.000000 0.000000 8212 0.000000 7.999263 0.000000 8213 0.000000 0.000000 6.400625 8214 8215outcell: Cell vector modules (Ang) : 8.001474 7.999263 6.400625 8216outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8217outcell: Cell volume (Ang**3) : 409.6777 8218<dSpData1D:S at geom step 14 8219 <sparsity:sparsity for geom step 14 8220 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8221 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8222refcount: 1> 8223new_DM -- step: 14 8224Re-using DM from previous geometries... 8225Number of DMs in history: 1 8226 DM extrapolation coefficients: 82271 1.00000 8228New DM after history re-use: 8229<dSpData2D:SpM extrapolated using coords 8230 <sparsity:sparsity for geom step 14 8231 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8232 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8233refcount: 1> 8234No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8235New grid distribution: 1 8236 1 1: 25 1: 13 1: 5 8237 2 1: 25 1: 13 6: 10 8238 3 1: 25 1: 13 11: 15 8239 4 1: 25 1: 13 16: 20 8240 5 1: 25 14: 25 1: 5 8241 6 1: 25 14: 25 6: 10 8242 7 1: 25 14: 25 11: 15 8243 8 1: 25 14: 25 16: 20 8244 8245InitMesh: MESH = 50 x 50 x 40 = 100000 8246InitMesh: (bp) = 25 x 25 x 20 = 12500 8247InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry 8248ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8249New grid distribution: 2 8250 1 7: 25 6: 25 1: 6 8251 2 8: 25 1: 5 1: 6 8252 3 8: 25 1: 5 7: 20 8253 4 1: 7 1: 5 8: 20 8254 5 1: 6 6: 25 1: 6 8255 6 1: 7 1: 5 1: 7 8256 7 7: 25 6: 25 7: 20 8257 8 1: 6 6: 25 7: 20 8258New grid distribution: 3 8259 1 17: 25 7: 25 1: 14 8260 2 1: 14 1: 6 1: 8 8261 3 1: 14 1: 6 9: 20 8262 4 17: 25 7: 25 15: 20 8263 5 1: 16 7: 25 1: 7 8264 6 15: 25 1: 6 1: 12 8265 7 1: 16 7: 25 8: 20 8266 8 15: 25 1: 6 13: 20 8267Setting up quadratic distribution... 8268ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8269PhiOnMesh: Number of (b)points on node 0 = 2280 8270PhiOnMesh: nlist on node 0 = 5053 8271 8272 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8273 scf: 1 -465.843926 -465.827831 -465.827831 0.005710 -1.963895 0.015293 8274 scf: 2 -465.827840 -465.827850 -465.827850 0.000682 -1.955629 0.013465 8275 scf: 3 -465.827868 -465.827862 -465.827862 0.000283 -1.959778 0.001969 8276 scf: 4 -465.827863 -465.827862 -465.827862 0.000031 -1.959992 0.001419 8277 scf: 5 -465.827863 -465.827863 -465.827863 0.000059 -1.960253 0.000412 8278 8279SCF Convergence by DM+H criterion 8280max |DM_out - DM_in| : 0.0000594236 8281max |H_out - H_in| (eV) : 0.0004124487 8282SCF cycle converged after 5 iterations 8283 8284Using DM_out to compute the final energy and forces 8285No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8286 8287siesta: E_KS(eV) = -465.8279 8288 8289siesta: Atomic forces (eV/Ang): 8290 1 0.368236 -0.594357 -0.029367 8291 2 0.089357 0.189337 -0.020963 8292 3 -0.496924 0.290997 -0.196076 8293---------------------------------------- 8294 Tot -0.039331 -0.114022 -0.246405 8295---------------------------------------- 8296 Max 0.594357 8297 Res 0.316939 sqrt( Sum f_i^2 / 3N ) 8298---------------------------------------- 8299 Max 0.594357 constrained 8300 8301Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -2.07 -1.92 -1.03 -0.06 -0.75 0.23 8302(Free)E + p*V (eV/cell) -465.4005 8303Target enthalpy (eV/cell) -465.8279 8304 8305siesta: Stress tensor (static) (eV/Ang**3): 8306 -0.001225 0.000293 -0.000372 8307 0.000292 -0.000768 0.000221 8308 -0.000373 0.000221 -0.000479 8309 8310siesta: Pressure (static): 1.32005824 kBar 8311 8312siesta: Stress tensor (total) (eV/Ang**3): 8313 -0.001291 0.000147 -0.000467 8314 0.000146 -0.001198 -0.000037 8315 -0.000468 -0.000037 -0.000641 8316 8317siesta: Pressure (total): 1.67136278 kBar 8318 Anneal: Kinetic Energy= 9.9880053945233006E-003 8319 Anneal: Velocity scale factor = 0.99899949949937417 8320 Anneal: Cell scale factor = 1.0000020692531353 8321 8322siesta: Temp_ion = 524.634 K 8323 8324 ==================================== 8325 Begin MD step = 15 8326 ==================================== 8327 8328outcoor: Atomic coordinates (Ang): 8329 0.01035783 0.00549440 0.01180365 1 1 O 8330 0.65280509 0.72863662 0.02608845 2 2 H 8331 -0.82905787 0.36095793 -0.28686554 2 3 H 8332 8333outcell: Unit cell vectors (Ang): 8334 8.001507 0.000000 0.000000 8335 0.000000 7.999293 0.000000 8336 0.000000 0.000000 6.400638 8337 8338outcell: Cell vector modules (Ang) : 8.001507 7.999293 6.400638 8339outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8340outcell: Cell volume (Ang**3) : 409.6818 8341<dSpData1D:S at geom step 15 8342 <sparsity:sparsity for geom step 15 8343 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8344 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8345refcount: 1> 8346new_DM -- step: 15 8347Re-using DM from previous geometries... 8348Number of DMs in history: 1 8349 DM extrapolation coefficients: 83501 1.00000 8351New DM after history re-use: 8352<dSpData2D:SpM extrapolated using coords 8353 <sparsity:sparsity for geom step 15 8354 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8355 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8356refcount: 1> 8357No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8358New grid distribution: 1 8359 1 1: 25 1: 13 1: 5 8360 2 1: 25 1: 13 6: 10 8361 3 1: 25 1: 13 11: 15 8362 4 1: 25 1: 13 16: 20 8363 5 1: 25 14: 25 1: 5 8364 6 1: 25 14: 25 6: 10 8365 7 1: 25 14: 25 11: 15 8366 8 1: 25 14: 25 16: 20 8367 8368InitMesh: MESH = 50 x 50 x 40 = 100000 8369InitMesh: (bp) = 25 x 25 x 20 = 12500 8370InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry 8371ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8372New grid distribution: 2 8373 1 7: 25 6: 25 1: 6 8374 2 8: 25 1: 5 1: 6 8375 3 8: 25 1: 5 7: 20 8376 4 1: 7 1: 5 8: 20 8377 5 1: 6 6: 25 1: 6 8378 6 1: 7 1: 5 1: 7 8379 7 7: 25 6: 25 7: 20 8380 8 1: 6 6: 25 7: 20 8381New grid distribution: 3 8382 1 16: 25 7: 25 1: 14 8383 2 1: 13 1: 6 1: 8 8384 3 1: 13 1: 6 9: 20 8385 4 16: 25 7: 25 15: 20 8386 5 1: 15 7: 25 1: 7 8387 6 14: 25 1: 6 1: 12 8388 7 1: 15 7: 25 8: 20 8389 8 14: 25 1: 6 13: 20 8390Setting up quadratic distribution... 8391ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8392PhiOnMesh: Number of (b)points on node 0 = 2280 8393PhiOnMesh: nlist on node 0 = 5049 8394 8395 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8396 scf: 1 -465.845743 -465.827824 -465.827824 0.005739 -1.941111 0.015655 8397 scf: 2 -465.827839 -465.827844 -465.827844 0.000597 -1.935386 0.011451 8398 scf: 3 -465.827858 -465.827853 -465.827853 0.000216 -1.938018 0.002334 8399 scf: 4 -465.827853 -465.827853 -465.827853 0.000032 -1.938215 0.001566 8400 scf: 5 -465.827853 -465.827853 -465.827853 0.000067 -1.938540 0.000237 8401 8402SCF Convergence by DM+H criterion 8403max |DM_out - DM_in| : 0.0000669605 8404max |H_out - H_in| (eV) : 0.0002374115 8405SCF cycle converged after 5 iterations 8406 8407Using DM_out to compute the final energy and forces 8408No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8409 8410siesta: E_KS(eV) = -465.8279 8411 8412siesta: Atomic forces (eV/Ang): 8413 1 0.398936 -0.547430 -0.027756 8414 2 -0.020145 0.128341 -0.037007 8415 3 -0.418858 0.300242 -0.182703 8416---------------------------------------- 8417 Tot -0.040067 -0.118847 -0.247465 8418---------------------------------------- 8419 Max 0.547430 8420 Res 0.293790 sqrt( Sum f_i^2 / 3N ) 8421---------------------------------------- 8422 Max 0.547430 constrained 8423 8424Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.56 -1.73 -1.02 -0.04 -0.68 0.40 8425(Free)E + p*V (eV/cell) -465.4608 8426Target enthalpy (eV/cell) -465.8279 8427 8428siesta: Stress tensor (static) (eV/Ang**3): 8429 -0.000898 0.000406 -0.000319 8430 0.000406 -0.000663 0.000232 8431 -0.000319 0.000232 -0.000469 8432 8433siesta: Pressure (static): 1.08435766 kBar 8434 8435siesta: Stress tensor (total) (eV/Ang**3): 8436 -0.000972 0.000251 -0.000421 8437 0.000251 -0.001081 -0.000026 8438 -0.000422 -0.000026 -0.000635 8439 8440siesta: Pressure (total): 1.43540864 kBar 8441 Anneal: Kinetic Energy= 9.9465918506096394E-003 8442 Anneal: Velocity scale factor = 0.99899949949937417 8443 Anneal: Cell scale factor = 1.0000020494770823 8444 8445siesta: Temp_ion = 522.458 K 8446 8447 ==================================== 8448 Begin MD step = 16 8449 ==================================== 8450 8451outcoor: Atomic coordinates (Ang): 8452 0.01038827 0.00587959 0.01182548 1 1 O 8453 0.65478224 0.72997463 0.02725310 2 2 H 8454 -0.83208284 0.35333116 -0.29191023 2 3 H 8455 8456outcell: Unit cell vectors (Ang): 8457 8.001532 0.000000 0.000000 8458 0.000000 7.999321 0.000000 8459 0.000000 0.000000 6.400652 8460 8461outcell: Cell vector modules (Ang) : 8.001532 7.999321 6.400652 8462outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8463outcell: Cell volume (Ang**3) : 409.6854 8464<dSpData1D:S at geom step 16 8465 <sparsity:sparsity for geom step 16 8466 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8467 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8468refcount: 1> 8469new_DM -- step: 16 8470Re-using DM from previous geometries... 8471Number of DMs in history: 1 8472 DM extrapolation coefficients: 84731 1.00000 8474New DM after history re-use: 8475<dSpData2D:SpM extrapolated using coords 8476 <sparsity:sparsity for geom step 16 8477 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8478 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8479refcount: 1> 8480No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8481New grid distribution: 1 8482 1 1: 25 1: 13 1: 5 8483 2 1: 25 1: 13 6: 10 8484 3 1: 25 1: 13 11: 15 8485 4 1: 25 1: 13 16: 20 8486 5 1: 25 14: 25 1: 5 8487 6 1: 25 14: 25 6: 10 8488 7 1: 25 14: 25 11: 15 8489 8 1: 25 14: 25 16: 20 8490 8491InitMesh: MESH = 50 x 50 x 40 = 100000 8492InitMesh: (bp) = 25 x 25 x 20 = 12500 8493InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry 8494ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8495New grid distribution: 2 8496 1 7: 25 6: 25 1: 6 8497 2 8: 25 1: 5 1: 6 8498 3 8: 25 1: 5 7: 20 8499 4 1: 7 1: 5 8: 20 8500 5 1: 6 6: 25 1: 6 8501 6 1: 7 1: 5 1: 7 8502 7 7: 25 6: 25 7: 20 8503 8 1: 6 6: 25 7: 20 8504New grid distribution: 3 8505 1 16: 25 7: 25 1: 14 8506 2 12: 25 1: 6 1: 12 8507 3 12: 25 1: 6 13: 20 8508 4 16: 25 7: 25 15: 20 8509 5 1: 15 7: 25 1: 7 8510 6 1: 11 1: 6 9: 20 8511 7 1: 15 7: 25 8: 20 8512 8 1: 11 1: 6 1: 8 8513Setting up quadratic distribution... 8514ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8515PhiOnMesh: Number of (b)points on node 0 = 2280 8516PhiOnMesh: nlist on node 0 = 5047 8517 8518 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8519 scf: 1 -465.846596 -465.827262 -465.827262 0.005752 -1.920444 0.015812 8520 scf: 2 -465.827279 -465.827281 -465.827281 0.000523 -1.916882 0.009855 8521 scf: 3 -465.827293 -465.827289 -465.827289 0.000202 -1.918306 0.002430 8522 scf: 4 -465.827289 -465.827289 -465.827289 0.000032 -1.918435 0.001618 8523 scf: 5 -465.827289 -465.827289 -465.827289 0.000071 -1.918757 0.000228 8524 8525SCF Convergence by DM+H criterion 8526max |DM_out - DM_in| : 0.0000707812 8527max |H_out - H_in| (eV) : 0.0002283476 8528SCF cycle converged after 5 iterations 8529 8530Using DM_out to compute the final energy and forces 8531No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8532 8533siesta: E_KS(eV) = -465.8273 8534 8535siesta: Atomic forces (eV/Ang): 8536 1 0.415805 -0.495442 -0.031103 8537 2 -0.128687 0.067403 -0.053521 8538 3 -0.326472 0.304517 -0.163785 8539---------------------------------------- 8540 Tot -0.039353 -0.123521 -0.248409 8541---------------------------------------- 8542 Max 0.495442 8543 Res 0.272729 sqrt( Sum f_i^2 / 3N ) 8544---------------------------------------- 8545 Max 0.495442 constrained 8546 8547Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -1.00 -1.53 -1.00 -0.03 -0.58 0.56 8548(Free)E + p*V (eV/cell) -465.5261 8549Target enthalpy (eV/cell) -465.8273 8550 8551siesta: Stress tensor (static) (eV/Ang**3): 8552 -0.000544 0.000512 -0.000252 8553 0.000512 -0.000553 0.000240 8554 -0.000252 0.000240 -0.000454 8555 8556siesta: Pressure (static): 0.82830591 kBar 8557 8558siesta: Stress tensor (total) (eV/Ang**3): 8559 -0.000624 0.000350 -0.000361 8560 0.000349 -0.000957 -0.000017 8561 -0.000361 -0.000017 -0.000624 8562 8563siesta: Pressure (total): 1.17789804 kBar 8564 Anneal: Kinetic Energy= 9.8651578415265805E-003 8565 Anneal: Velocity scale factor = 0.99899949949937417 8566 Anneal: Cell scale factor = 1.0000020128443454 8567 8568siesta: Temp_ion = 518.181 K 8569 8570 ==================================== 8571 Begin MD step = 17 8572 ==================================== 8573 8574outcoor: Atomic coordinates (Ang): 8575 0.01042859 0.00625214 0.01184653 1 1 O 8576 0.65670594 0.73133524 0.02839515 2 2 H 8577 -0.83522458 0.34583487 -0.29700691 2 3 H 8578 8579outcell: Unit cell vectors (Ang): 8580 8.001549 0.000000 0.000000 8581 0.000000 7.999345 0.000000 8582 0.000000 0.000000 6.400664 8583 8584outcell: Cell vector modules (Ang) : 8.001549 7.999345 6.400664 8585outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8586outcell: Cell volume (Ang**3) : 409.6883 8587<dSpData1D:S at geom step 17 8588 <sparsity:sparsity for geom step 17 8589 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8590 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8591refcount: 1> 8592new_DM -- step: 17 8593Re-using DM from previous geometries... 8594Number of DMs in history: 1 8595 DM extrapolation coefficients: 85961 1.00000 8597New DM after history re-use: 8598<dSpData2D:SpM extrapolated using coords 8599 <sparsity:sparsity for geom step 17 8600 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8601 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8602refcount: 1> 8603No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8604New grid distribution: 1 8605 1 1: 25 1: 13 1: 5 8606 2 1: 25 1: 13 6: 10 8607 3 1: 25 1: 13 11: 15 8608 4 1: 25 1: 13 16: 20 8609 5 1: 25 14: 25 1: 5 8610 6 1: 25 14: 25 6: 10 8611 7 1: 25 14: 25 11: 15 8612 8 1: 25 14: 25 16: 20 8613 8614InitMesh: MESH = 50 x 50 x 40 = 100000 8615InitMesh: (bp) = 25 x 25 x 20 = 12500 8616InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry 8617ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8618New grid distribution: 2 8619 1 7: 25 6: 25 1: 6 8620 2 8: 25 1: 5 1: 6 8621 3 8: 25 1: 5 7: 20 8622 4 1: 7 1: 5 8: 20 8623 5 1: 6 6: 25 1: 6 8624 6 1: 7 1: 5 1: 7 8625 7 7: 25 6: 25 7: 20 8626 8 1: 6 6: 25 7: 20 8627New grid distribution: 3 8628 1 16: 25 7: 25 1: 14 8629 2 12: 25 1: 6 1: 12 8630 3 12: 25 1: 6 13: 20 8631 4 16: 25 7: 25 15: 20 8632 5 1: 15 7: 25 1: 7 8633 6 1: 11 1: 6 9: 20 8634 7 1: 15 7: 25 8: 20 8635 8 1: 11 1: 6 1: 8 8636Setting up quadratic distribution... 8637ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8638PhiOnMesh: Number of (b)points on node 0 = 2280 8639PhiOnMesh: nlist on node 0 = 5042 8640 8641 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8642 scf: 1 -465.846395 -465.826081 -465.826081 0.005750 -1.902027 0.015799 8643 scf: 2 -465.826097 -465.826099 -465.826099 0.000500 -1.900111 0.009965 8644 scf: 3 -465.826111 -465.826106 -465.826106 0.000196 -1.900666 0.002331 8645 scf: 4 -465.826107 -465.826107 -465.826107 0.000032 -1.900716 0.001608 8646 scf: 5 -465.826107 -465.826107 -465.826107 0.000064 -1.900953 0.000303 8647 8648SCF Convergence by DM+H criterion 8649max |DM_out - DM_in| : 0.0000635931 8650max |H_out - H_in| (eV) : 0.0003027014 8651SCF cycle converged after 5 iterations 8652 8653Using DM_out to compute the final energy and forces 8654No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8655 8656siesta: E_KS(eV) = -465.8261 8657 8658siesta: Atomic forces (eV/Ang): 8659 1 0.418770 -0.440711 -0.039006 8660 2 -0.234497 0.008099 -0.070269 8661 3 -0.222232 0.304829 -0.139874 8662---------------------------------------- 8663 Tot -0.037958 -0.127783 -0.249149 8664---------------------------------------- 8665 Max 0.440711 8666 Res 0.256684 sqrt( Sum f_i^2 / 3N ) 8667---------------------------------------- 8668 Max 0.440711 constrained 8669 8670Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -0.41 -1.33 -0.97 -0.01 -0.46 0.71 8671(Free)E + p*V (eV/cell) -465.5948 8672Target enthalpy (eV/cell) -465.8261 8673 8674siesta: Stress tensor (static) (eV/Ang**3): 8675 -0.000168 0.000608 -0.000174 8676 0.000608 -0.000441 0.000246 8677 -0.000174 0.000246 -0.000435 8678 8679siesta: Pressure (static): 0.55776044 kBar 8680 8681siesta: Stress tensor (total) (eV/Ang**3): 8682 -0.000253 0.000441 -0.000288 8683 0.000441 -0.000833 -0.000009 8684 -0.000289 -0.000009 -0.000608 8685 8686siesta: Pressure (total): 0.90448767 kBar 8687 Anneal: Kinetic Energy= 9.7392393999211138E-003 8688 Anneal: Velocity scale factor = 0.99899949949937417 8689 Anneal: Cell scale factor = 1.0000019611468669 8690 8691siesta: Temp_ion = 511.567 K 8692 8693 ==================================== 8694 Begin MD step = 18 8695 ==================================== 8696 8697outcoor: Atomic coordinates (Ang): 8698 0.01047883 0.00661341 0.01186660 1 1 O 8699 0.65853614 0.73269591 0.02950828 2 2 H 8700 -0.83844326 0.33846894 -0.30214640 2 3 H 8701 8702outcell: Unit cell vectors (Ang): 8703 8.001555 0.000000 0.000000 8704 0.000000 7.999366 0.000000 8705 0.000000 0.000000 6.400677 8706 8707outcell: Cell vector modules (Ang) : 8.001555 7.999366 6.400677 8708outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8709outcell: Cell volume (Ang**3) : 409.6905 8710<dSpData1D:S at geom step 18 8711 <sparsity:sparsity for geom step 18 8712 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8713 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8714refcount: 1> 8715new_DM -- step: 18 8716Re-using DM from previous geometries... 8717Number of DMs in history: 1 8718 DM extrapolation coefficients: 87191 1.00000 8720New DM after history re-use: 8721<dSpData2D:SpM extrapolated using coords 8722 <sparsity:sparsity for geom step 18 8723 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8724 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8725refcount: 1> 8726No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8727New grid distribution: 1 8728 1 1: 25 1: 13 1: 5 8729 2 1: 25 1: 13 6: 10 8730 3 1: 25 1: 13 11: 15 8731 4 1: 25 1: 13 16: 20 8732 5 1: 25 14: 25 1: 5 8733 6 1: 25 14: 25 6: 10 8734 7 1: 25 14: 25 11: 15 8735 8 1: 25 14: 25 16: 20 8736 8737InitMesh: MESH = 50 x 50 x 40 = 100000 8738InitMesh: (bp) = 25 x 25 x 20 = 12500 8739InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry 8740ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8741New grid distribution: 2 8742 1 7: 25 6: 25 1: 6 8743 2 8: 25 1: 5 1: 6 8744 3 8: 25 1: 5 7: 20 8745 4 1: 7 1: 5 8: 20 8746 5 1: 6 6: 25 1: 7 8747 6 1: 7 1: 5 1: 7 8748 7 7: 25 6: 25 7: 20 8749 8 1: 6 6: 25 8: 20 8750New grid distribution: 3 8751 1 16: 25 7: 25 1: 14 8752 2 11: 25 1: 6 1: 13 8753 3 1: 10 1: 6 9: 20 8754 4 11: 25 1: 6 14: 20 8755 5 1: 15 7: 25 1: 7 8756 6 1: 10 1: 6 1: 8 8757 7 1: 15 7: 25 8: 20 8758 8 16: 25 7: 25 15: 20 8759Setting up quadratic distribution... 8760ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8761PhiOnMesh: Number of (b)points on node 0 = 2280 8762PhiOnMesh: nlist on node 0 = 5020 8763 8764 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8765 scf: 1 -465.845101 -465.824255 -465.824255 0.005743 -1.885826 0.015737 8766 scf: 2 -465.824274 -465.824278 -465.824278 0.000483 -1.885241 0.010016 8767 scf: 3 -465.824290 -465.824285 -465.824285 0.000194 -1.885103 0.002150 8768 scf: 4 -465.824286 -465.824285 -465.824285 0.000032 -1.885084 0.001560 8769 scf: 5 -465.824286 -465.824286 -465.824286 0.000055 -1.885232 0.000443 8770 8771SCF Convergence by DM+H criterion 8772max |DM_out - DM_in| : 0.0000545392 8773max |H_out - H_in| (eV) : 0.0004425067 8774SCF cycle converged after 5 iterations 8775 8776Using DM_out to compute the final energy and forces 8777No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8778 8779siesta: E_KS(eV) = -465.8243 8780 8781siesta: Atomic forces (eV/Ang): 8782 1 0.408367 -0.385684 -0.051139 8783 2 -0.335608 -0.047934 -0.087080 8784 3 -0.108294 0.302334 -0.111065 8785---------------------------------------- 8786 Tot -0.035535 -0.131284 -0.249285 8787---------------------------------------- 8788 Max 0.408367 8789 Res 0.248577 sqrt( Sum f_i^2 / 3N ) 8790---------------------------------------- 8791 Max 0.408367 constrained 8792 8793Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.21 -1.14 -0.94 -0.01 -0.33 0.84 8794(Free)E + p*V (eV/cell) -465.6653 8795Target enthalpy (eV/cell) -465.8243 8796 8797siesta: Stress tensor (static) (eV/Ang**3): 8798 0.000221 0.000693 -0.000087 8799 0.000693 -0.000332 0.000250 8800 -0.000088 0.000250 -0.000413 8801 8802siesta: Pressure (static): 0.27963676 kBar 8803 8804siesta: Stress tensor (total) (eV/Ang**3): 8805 0.000134 0.000525 -0.000204 8806 0.000524 -0.000711 -0.000004 8807 -0.000205 -0.000004 -0.000588 8808 8809siesta: Pressure (total): 0.62193624 kBar 8810 Anneal: Kinetic Energy= 9.5662239002607917E-003 8811 Anneal: Velocity scale factor = 0.99899949949937417 8812 Anneal: Cell scale factor = 1.0000018948992226 8813 8814siesta: Temp_ion = 502.479 K 8815 8816 ==================================== 8817 Begin MD step = 19 8818 ==================================== 8819 8820outcoor: Atomic coordinates (Ang): 8821 0.01053873 0.00696473 0.01188540 1 1 O 8822 0.66023467 0.73403542 0.03058618 2 2 H 8823 -0.84169550 0.33123216 -0.30731771 2 3 H 8824 8825outcell: Unit cell vectors (Ang): 8826 8.001552 0.000000 0.000000 8827 0.000000 7.999384 0.000000 8828 0.000000 0.000000 6.400689 8829 8830outcell: Cell vector modules (Ang) : 8.001552 7.999384 6.400689 8831outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8832outcell: Cell volume (Ang**3) : 409.6920 8833<dSpData1D:S at geom step 19 8834 <sparsity:sparsity for geom step 19 8835 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8836 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8837refcount: 1> 8838new_DM -- step: 19 8839Re-using DM from previous geometries... 8840Number of DMs in history: 1 8841 DM extrapolation coefficients: 88421 1.00000 8843New DM after history re-use: 8844<dSpData2D:SpM extrapolated using coords 8845 <sparsity:sparsity for geom step 19 8846 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8847 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8848refcount: 1> 8849No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8850New grid distribution: 1 8851 1 1: 25 1: 13 1: 5 8852 2 1: 25 1: 13 6: 10 8853 3 1: 25 1: 13 11: 15 8854 4 1: 25 1: 13 16: 20 8855 5 1: 25 14: 25 1: 5 8856 6 1: 25 14: 25 6: 10 8857 7 1: 25 14: 25 11: 15 8858 8 1: 25 14: 25 16: 20 8859 8860InitMesh: MESH = 50 x 50 x 40 = 100000 8861InitMesh: (bp) = 25 x 25 x 20 = 12500 8862InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry 8863ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8864New grid distribution: 2 8865 1 7: 25 6: 25 1: 6 8866 2 8: 25 1: 5 1: 6 8867 3 8: 25 1: 5 7: 20 8868 4 1: 7 1: 5 8: 20 8869 5 1: 6 6: 25 1: 7 8870 6 1: 7 1: 5 1: 7 8871 7 7: 25 6: 25 7: 20 8872 8 1: 6 6: 25 8: 20 8873New grid distribution: 3 8874 1 16: 25 7: 25 1: 14 8875 2 11: 25 1: 6 1: 13 8876 3 1: 10 1: 6 9: 20 8877 4 11: 25 1: 6 14: 20 8878 5 1: 15 7: 25 1: 7 8879 6 1: 10 1: 6 1: 8 8880 7 1: 15 7: 25 8: 20 8881 8 16: 25 7: 25 15: 20 8882Setting up quadratic distribution... 8883ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 8884PhiOnMesh: Number of (b)points on node 0 = 2280 8885PhiOnMesh: nlist on node 0 = 5024 8886 8887 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 8888 scf: 1 -465.842704 -465.821777 -465.821777 0.005725 -1.871773 0.015550 8889 scf: 2 -465.821786 -465.821791 -465.821791 0.000499 -1.872311 0.009967 8890 scf: 3 -465.821804 -465.821800 -465.821800 0.000192 -1.871584 0.001951 8891 scf: 4 -465.821800 -465.821800 -465.821800 0.000033 -1.871513 0.001489 8892 scf: 5 -465.821800 -465.821800 -465.821800 0.000050 -1.871603 0.000602 8893 8894SCF Convergence by DM+H criterion 8895max |DM_out - DM_in| : 0.0000497337 8896max |H_out - H_in| (eV) : 0.0006023640 8897SCF cycle converged after 5 iterations 8898 8899Using DM_out to compute the final energy and forces 8900No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8901 8902siesta: E_KS(eV) = -465.8218 8903 8904siesta: Atomic forces (eV/Ang): 8905 1 0.385245 -0.333175 -0.066620 8906 2 -0.430884 -0.099526 -0.103978 8907 3 0.012431 0.298075 -0.077846 8908---------------------------------------- 8909 Tot -0.033208 -0.134626 -0.248444 8910---------------------------------------- 8911 Max 0.430884 8912 Res 0.250621 sqrt( Sum f_i^2 / 3N ) 8913---------------------------------------- 8914 Max 0.430884 constrained 8915 8916Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 0.85 -0.95 -0.90 0.00 -0.18 0.96 8917(Free)E + p*V (eV/cell) -465.7358 8918Target enthalpy (eV/cell) -465.8218 8919 8920siesta: Stress tensor (static) (eV/Ang**3): 8921 0.000617 0.000766 0.000009 8922 0.000766 -0.000230 0.000252 8923 0.000008 0.000252 -0.000386 8924 8925siesta: Pressure (static): -0.00005717 kBar 8926 8927siesta: Stress tensor (total) (eV/Ang**3): 8928 0.000530 0.000598 -0.000110 8929 0.000598 -0.000595 0.000001 8930 -0.000111 0.000001 -0.000564 8931 8932siesta: Pressure (total): 0.33615990 kBar 8933 Anneal: Kinetic Energy= 9.3455997084529001E-003 8934 Anneal: Velocity scale factor = 0.99899949949937417 8935 Anneal: Cell scale factor = 1.0000018140341902 8936 8937siesta: Temp_ion = 490.890 K 8938 8939 ==================================== 8940 Begin MD step = 20 8941 ==================================== 8942 8943outcoor: Atomic coordinates (Ang): 8944 0.01060771 0.00730737 0.01190257 1 1 O 8945 0.66176566 0.73533427 0.03162252 2 2 H 8946 -0.84493545 0.32412267 -0.31250816 2 3 H 8947 8948outcell: Unit cell vectors (Ang): 8949 8.001538 0.000000 0.000000 8950 0.000000 7.999399 0.000000 8951 0.000000 0.000000 6.400701 8952 8953outcell: Cell vector modules (Ang) : 8.001538 7.999399 6.400701 8954outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 8955outcell: Cell volume (Ang**3) : 409.6928 8956<dSpData1D:S at geom step 20 8957 <sparsity:sparsity for geom step 20 8958 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 8959 <dData1D:(new from dSpData1D) n=69, refcount: 1> 8960refcount: 1> 8961new_DM -- step: 20 8962Re-using DM from previous geometries... 8963Number of DMs in history: 1 8964 DM extrapolation coefficients: 89651 1.00000 8966New DM after history re-use: 8967<dSpData2D:SpM extrapolated using coords 8968 <sparsity:sparsity for geom step 20 8969 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 8970 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 8971refcount: 1> 8972No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 8973New grid distribution: 1 8974 1 1: 25 1: 13 1: 5 8975 2 1: 25 1: 13 6: 10 8976 3 1: 25 1: 13 11: 15 8977 4 1: 25 1: 13 16: 20 8978 5 1: 25 14: 25 1: 5 8979 6 1: 25 14: 25 6: 10 8980 7 1: 25 14: 25 11: 15 8981 8 1: 25 14: 25 16: 20 8982 8983InitMesh: MESH = 50 x 50 x 40 = 100000 8984InitMesh: (bp) = 25 x 25 x 20 = 12500 8985InitMesh: Mesh cutoff (required, used) = 100.000 107.918 Ry 8986ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 8987New grid distribution: 2 8988 1 7: 25 6: 25 1: 6 8989 2 8: 25 1: 5 1: 6 8990 3 8: 25 1: 5 7: 20 8991 4 1: 7 1: 5 8: 20 8992 5 1: 6 6: 25 1: 7 8993 6 1: 7 1: 5 1: 7 8994 7 7: 25 6: 25 7: 20 8995 8 1: 6 6: 25 8: 20 8996New grid distribution: 3 8997 1 17: 25 7: 25 1: 14 8998 2 11: 25 1: 6 1: 13 8999 3 1: 10 1: 6 9: 20 9000 4 11: 25 1: 6 14: 20 9001 5 1: 16 7: 25 1: 7 9002 6 1: 10 1: 6 1: 8 9003 7 1: 16 7: 25 8: 20 9004 8 17: 25 7: 25 15: 20 9005Setting up quadratic distribution... 9006ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 9007PhiOnMesh: Number of (b)points on node 0 = 2280 9008PhiOnMesh: nlist on node 0 = 5017 9009 9010 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 9011 scf: 1 -465.839223 -465.818656 -465.818656 0.005692 -1.859838 0.015191 9012 scf: 2 -465.818662 -465.818669 -465.818669 0.000550 -1.861175 0.011479 9013 scf: 3 -465.818681 -465.818677 -465.818677 0.000211 -1.860028 0.001795 9014 scf: 4 -465.818678 -465.818677 -465.818677 0.000033 -1.859930 0.001417 9015 scf: 5 -465.818678 -465.818678 -465.818678 0.000048 -1.859989 0.000649 9016 9017SCF Convergence by DM+H criterion 9018max |DM_out - DM_in| : 0.0000481028 9019max |H_out - H_in| (eV) : 0.0006486393 9020SCF cycle converged after 5 iterations 9021 9022Using DM_out to compute the final energy and forces 9023No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9024 9025siesta: E_KS(eV) = -465.8187 9026 9027siesta: Atomic forces (eV/Ang): 9028 1 0.351215 -0.284526 -0.085032 9029 2 -0.519130 -0.145664 -0.120762 9030 3 0.136871 0.292894 -0.041076 9031---------------------------------------- 9032 Tot -0.031044 -0.137296 -0.246869 9033---------------------------------------- 9034 Max 0.519130 9035 Res 0.263110 sqrt( Sum f_i^2 / 3N ) 9036---------------------------------------- 9037 Max 0.519130 constrained 9038 9039Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 1.49 -0.78 -0.86 0.01 -0.01 1.06 9040(Free)E + p*V (eV/cell) -465.8057 9041Target enthalpy (eV/cell) -465.8187 9042 9043siesta: Stress tensor (static) (eV/Ang**3): 9044 0.001012 0.000830 0.000111 9045 0.000829 -0.000136 0.000253 9046 0.000110 0.000253 -0.000357 9047 9048siesta: Pressure (static): -0.27757898 kBar 9049 9050siesta: Stress tensor (total) (eV/Ang**3): 9051 0.000928 0.000665 -0.000008 9052 0.000665 -0.000488 0.000006 9053 -0.000009 0.000006 -0.000535 9054 9055siesta: Pressure (total): 0.05088305 kBar 9056 Anneal: Kinetic Energy= 9.0793717296471059E-003 9057 Anneal: Velocity scale factor = 0.99899949949937417 9058 Anneal: Cell scale factor = 1.0000017202560065 9059 9060siesta: Temp_ion = 476.906 K 9061 9062siesta: Program's energy decomposition (eV): 9063siesta: Ebs = -102.982482 9064siesta: Eions = 815.854478 9065siesta: Ena = 175.064459 9066siesta: Ekin = 352.571573 9067siesta: Enl = -62.714034 9068siesta: Eso = 0.000000 9069siesta: Edftu = 0.000000 9070siesta: DEna = -2.812798 9071siesta: DUscf = 0.767717 9072siesta: DUext = 0.000000 9073siesta: Exc = -112.841116 9074siesta: eta*DQ = 0.000000 9075siesta: Emadel = 0.000000 9076siesta: Emeta = 0.000000 9077siesta: Emolmec = 0.000000 9078siesta: Ekinion = 0.123285 9079siesta: Eharris = -465.695393 9080siesta: Etot = -465.695392 9081siesta: FreeEng = -465.695392 9082 9083siesta: Final energy (eV): 9084siesta: Band Struct. = -102.982482 9085siesta: Kinetic = 352.571573 9086siesta: Hartree = 414.841383 9087siesta: Edftu = 0.000000 9088siesta: Eso = 0.000000 9089siesta: Ext. field = 0.000000 9090siesta: Exch.-corr. = -112.841116 9091siesta: Ion-electron = -1137.389692 9092siesta: Ion-ion = 16.999175 9093siesta: Ekinion = 0.123285 9094siesta: Total = -465.695392 9095siesta: Fermi = -1.859989 9096 9097siesta: Atomic forces (eV/Ang): 9098siesta: 1 0.351215 -0.284526 -0.085032 9099siesta: 2 -0.519130 -0.145664 -0.120762 9100siesta: 3 0.136871 0.292894 -0.041076 9101siesta: ---------------------------------------- 9102siesta: Tot -0.031044 -0.137296 -0.246869 9103 9104siesta: Stress tensor (static) (eV/Ang**3): 9105siesta: 0.001012 0.000830 0.000111 9106siesta: 0.000829 -0.000136 0.000253 9107siesta: 0.000110 0.000253 -0.000357 9108 9109siesta: Cell volume = 409.692819 Ang**3 9110 9111siesta: Pressure (static): 9112siesta: Solid Molecule Units 9113siesta: -0.00000189 0.00000198 Ry/Bohr**3 9114siesta: -0.00017325 0.00018215 eV/Ang**3 9115siesta: -0.27757898 0.29184162 kBar 9116(Free)E+ p_basis*V_orbitals = -465.233510 9117(Free)Eharris+ p_basis*V_orbitals = -465.233510 9118 9119siesta: Electric dipole (a.u.) = -0.096047 0.491963 -0.144693 9120siesta: Electric dipole (Debye) = -0.244127 1.250445 -0.367774 9121 9122cite: Please see "h2o.bib" for an exhaustive BiBTeX file. 9123cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 9124cite: This calculation has made use of the following articles 9125cite: which are encouraged to be cited in a published work. 9126 Primary SIESTA paper 9127 DOI: www.doi.org/10.1088/0953-8984/14/11/302 9128 9129>> End of run: 22-JAN-2021 21:45:25 9130Job completed 9131Siesta Version : v4.1-b4-351 9132Architecture : x86_64-linux-n-62-26-19 9133Compiler version: GNU Fortran (GCC) 9.3.0 9134Compiler flags : mpifort -m64 -fPIC -O3 -march=native -ftree-vectorize -fexpensive-optimizatioons -funroll-loops -fprefetch-loop-arrays -fno-second-underscore -flto 9135PP flags : -I/dtu/sw/dcc/SL73/2020-aug/generic/build-tools/1.0/include -I/dtu/sw/dcc/SL773/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gcc/9.3.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/numactl/2.0.12/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/libxml2/2.9.10/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hwloc/2.2.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/knem/1.1.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/ucx/1.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/openmpi/4.0.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/szip/2.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/hdf5/1.12.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/pnetcdf/1.12.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/gen-zlib/1.2.11/include -I/dtu/sw/dcc/SL73/2020-aug/generic/openssl/1.1.1/include -I/dtu/sw/dcc/SL73/2020-aug/generic/libssh2/1.8.2/include -I/dtu/sw/dcc/SL73/2020-aug/generic/curl/7.65.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/netcdf/4.7.4/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/fftw/3.3.8/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/parmetis/4.0.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scalapack/2.1.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/lapack/3.9.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/blis/0.7.0/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/scotch/6.0.9/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/mumps/5.3.3/include -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include -DSIESTA__ELPA -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DCDF -DCDF4 -DSIESTA__FLOOK -DNCDF -DNCDF_4 -DNCDF_PARALLEL -DTS_NOCHECKS -DSIESTA__METIS -DSIESTA__MUMPS -DSIESTA__MRRR -I/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/elpa/2020.05.001/include/elpa 9136Libraries : libncdf.a libfdict.a -lnetcdff -lnetcdf -lpnetcdf -lhdf5_hl -lhdf5 -lz -lzmuumps -lmumps_common -lesmumps -lscotch -lscotcherr -lpord -lparmetis -lmetis -lelpa -lscalapack -llapack -lblis -L/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -Wl,-rpath=/dtu/sw/dcc/SL73/2020-aug/XeonE5-2660v3/gnu/9.3.0/flook/0.8.1/lib -lflookall -ldl -flto -fuse-linker-plugin -lmetis 9137PARALLEL version 9138NetCDF support 9139NetCDF-4 support 9140NetCDF-4 MPI-IO support 9141METIS ordering support 9142Lua support 9143 9144* Running on 8 nodes in parallel 9145>> Start of run: 22-JAN-2021 21:45:26 9146 9147 *********************** 9148 * WELCOME TO SIESTA * 9149 *********************** 9150 9151reinit: Reading from standard input 9152reinit: Dumped input in INPUT_TMP.58365 9153************************** Dump of input data file **************************** 9154SystemName Water molecule -- md anneal 9155SystemLabel h2o 9156NumberOfAtoms 3 9157NumberOfSpecies 2 9158MeshCutoff 100 Ry 9159%block ChemicalSpeciesLabel 9160 1 8 O # Species index, atomic number, species label 9161 2 1 H 9162%endblock ChemicalSpeciesLabel 9163LatticeConstant 8.0 Ang 9164%block LatticeVectors 91651.0 0.0 0.0 91660.0 1.0 0.0 91670.0 0.0 0.8 9168%endblock LatticeVectors 9169AtomicCoordinatesFormat Ang 9170%block AtomicCoordinatesAndAtomicSpecies 9171 0.000 0.000 0.000 1 9172 0.757 0.586 0.000 2 9173-0.757 0.586 0.000 2 9174%endblock AtomicCoordinatesAndAtomicSpecies 9175Solution.Method diagon 9176MeshCutoff 100 Ry 9177WriteCoorStep .true. 9178WriteForces .true. 9179WriteMDHistory .true. 9180MD.UseSaveXV T 9181MD.TypeOfRun Anneal 9182MD.InitialTemperature 600 K 9183MD.TargetTemperature 0 K 9184MD.Initial.Time.Step 1 9185MD.Final.Time.Step 20 9186MD.Length.Time.Step 0.2 fs 9187************************** End of input data file ***************************** 9188 9189reinit: ----------------------------------------------------------------------- 9190reinit: System Name: Water molecule -- md anneal 9191reinit: ----------------------------------------------------------------------- 9192reinit: System Label: h2o 9193reinit: ----------------------------------------------------------------------- 9194 9195initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 9196Species number: 1 Atomic number: 8 Label: O 9197Species number: 2 Atomic number: 1 Label: H 9198 9199Ground state valence configuration: 2s02 2p04 9200Reading pseudopotential information in formatted form from O.psf 9201 9202Valence configuration for pseudopotential generation: 92032s( 2.00) rc: 1.14 92042p( 4.00) rc: 1.14 92053d( 0.00) rc: 1.14 92064f( 0.00) rc: 1.14 9207Ground state valence configuration: 1s01 9208Reading pseudopotential information in formatted form from H.psf 9209 9210Valence configuration for pseudopotential generation: 92111s( 1.00) rc: 1.25 92122p( 0.00) rc: 1.25 92133d( 0.00) rc: 1.25 92144f( 0.00) rc: 1.25 9215For O, standard SIESTA heuristics set lmxkb to 3 9216 (one more than the basis l, including polarization orbitals). 9217Use PS.lmax or PS.KBprojectors blocks to override. 9218For H, standard SIESTA heuristics set lmxkb to 2 9219 (one more than the basis l, including polarization orbitals). 9220Use PS.lmax or PS.KBprojectors blocks to override. 9221 9222<basis_specs> 9223=============================================================================== 9224O Z= 8 Mass= 16.000 Charge= 0.17977+309 9225Lmxo=1 Lmxkb= 3 BasisType=split Semic=F 9226L=0 Nsemic=0 Cnfigmx=2 9227 i=1 nzeta=2 polorb=0 (2s) 9228 splnorm: 0.15000 9229 vcte: 0.0000 9230 rinn: 0.0000 9231 qcoe: 0.0000 9232 qyuk: 0.0000 9233 qwid: 0.10000E-01 9234 rcs: 0.0000 0.0000 9235 lambdas: 1.0000 1.0000 9236L=1 Nsemic=0 Cnfigmx=2 9237 i=1 nzeta=2 polorb=1 (2p) 9238 splnorm: 0.15000 9239 vcte: 0.0000 9240 rinn: 0.0000 9241 qcoe: 0.0000 9242 qyuk: 0.0000 9243 qwid: 0.10000E-01 9244 rcs: 0.0000 0.0000 9245 lambdas: 1.0000 1.0000 9246------------------------------------------------------------------------------- 9247L=0 Nkbl=1 erefs: 0.17977+309 9248L=1 Nkbl=1 erefs: 0.17977+309 9249L=2 Nkbl=1 erefs: 0.17977+309 9250L=3 Nkbl=1 erefs: 0.17977+309 9251=============================================================================== 9252</basis_specs> 9253 9254atom: Called for O (Z = 8) 9255 9256read_vps: Pseudopotential generation method: 9257read_vps: ATM3 Troullier-Martins 9258Valence charge for ps generation: 6.00000 9259 9260xc_check: Exchange-correlation functional: 9261xc_check: Ceperley-Alder 9262V l=0 = -2*Zval/r beyond r= 1.1278 9263V l=1 = -2*Zval/r beyond r= 1.1278 9264V l=2 = -2*Zval/r beyond r= 1.1278 9265V l=3 = -2*Zval/r beyond r= 1.1138 9266All V_l potentials equal beyond r= 1.1278 9267This should be close to max(r_c) in ps generation 9268All pots = -2*Zval/r beyond r= 1.1278 9269 9270VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry 9271VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry 9272atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 9273atom: Maximum radius for r*vlocal+2*Zval: 1.18566 9274GHOST: No ghost state for L = 0 9275GHOST: No ghost state for L = 1 9276GHOST: No ghost state for L = 2 9277GHOST: No ghost state for L = 3 9278 9279KBgen: Kleinman-Bylander projectors: 9280 l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 9281 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 9282 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 9283 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 9284 9285KBgen: Total number of Kleinman-Bylander projectors: 16 9286atom: ------------------------------------------------------------------------- 9287 9288atom: SANKEY-TYPE ORBITALS: 9289atom: Selected multiple-zeta basis: split 9290 9291SPLIT: Orbitals with angular momentum L= 0 9292 9293SPLIT: Basis orbitals for state 2s 9294 9295SPLIT: PAO cut-off radius determined from an 9296SPLIT: energy shift= 0.020000 Ry 9297 9298 izeta = 1 9299 lambda = 1.000000 9300 rc = 3.305093 9301 energy = -1.723766 9302 kinetic = 1.614911 9303 potential(screened) = -3.338677 9304 potential(ionic) = -11.304675 9305 9306 izeta = 2 9307 rmatch = 2.510382 9308 splitnorm = 0.150000 9309 energy = -1.471299 9310 kinetic = 2.446434 9311 potential(screened) = -3.917732 9312 potential(ionic) = -12.476133 9313 9314SPLIT: Orbitals with angular momentum L= 1 9315 9316SPLIT: Basis orbitals for state 2p 9317 9318SPLIT: PAO cut-off radius determined from an 9319SPLIT: energy shift= 0.020000 Ry 9320 9321 izeta = 1 9322 lambda = 1.000000 9323 rc = 3.937239 9324 energy = -0.658841 9325 kinetic = 5.005986 9326 potential(screened) = -5.664827 9327 potential(ionic) = -13.452360 9328 9329 izeta = 2 9330 rmatch = 2.541963 9331 splitnorm = 0.150000 9332 energy = -0.367441 9333 kinetic = 7.530509 9334 potential(screened) = -7.897949 9335 potential(ionic) = -16.611953 9336 9337POLgen: Perturbative polarization orbital with L= 2 9338 9339POLgen: Polarization orbital for state 2p 9340 9341 izeta = 1 9342 rc = 3.937239 9343 energy = 2.398520 9344 kinetic = 4.716729 9345 potential(screened) = -2.318209 9346 potential(ionic) = -8.603170 9347atom: Total number of Sankey-type orbitals: 13 9348 9349atm_pop: Valence configuration (for local Pseudopot. screening): 9350 2s( 2.00) 9351 2p( 4.00) 9352Vna: chval, zval: 6.00000 6.00000 9353 9354Vna: Cut-off radius for the neutral-atom potential: 3.937239 9355 9356atom: _________________________________________________________________________ 9357 9358<basis_specs> 9359=============================================================================== 9360H Z= 1 Mass= 1.0100 Charge= 0.17977+309 9361Lmxo=0 Lmxkb= 2 BasisType=split Semic=F 9362L=0 Nsemic=0 Cnfigmx=1 9363 i=1 nzeta=2 polorb=1 (1s) 9364 splnorm: 0.15000 9365 vcte: 0.0000 9366 rinn: 0.0000 9367 qcoe: 0.0000 9368 qyuk: 0.0000 9369 qwid: 0.10000E-01 9370 rcs: 0.0000 0.0000 9371 lambdas: 1.0000 1.0000 9372------------------------------------------------------------------------------- 9373L=0 Nkbl=1 erefs: 0.17977+309 9374L=1 Nkbl=1 erefs: 0.17977+309 9375L=2 Nkbl=1 erefs: 0.17977+309 9376=============================================================================== 9377</basis_specs> 9378 9379atom: Called for H (Z = 1) 9380 9381read_vps: Pseudopotential generation method: 9382read_vps: ATM3 Troullier-Martins 9383Valence charge for ps generation: 1.00000 9384 9385xc_check: Exchange-correlation functional: 9386xc_check: Ceperley-Alder 9387V l=0 = -2*Zval/r beyond r= 1.2343 9388V l=1 = -2*Zval/r beyond r= 1.2189 9389V l=2 = -2*Zval/r beyond r= 1.2189 9390All V_l potentials equal beyond r= 1.2343 9391This should be close to max(r_c) in ps generation 9392All pots = -2*Zval/r beyond r= 1.2343 9393 9394VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 9395VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 9396atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 9397atom: Maximum radius for r*vlocal+2*Zval: 1.21892 9398GHOST: No ghost state for L = 0 9399GHOST: No ghost state for L = 1 9400GHOST: No ghost state for L = 2 9401 9402KBgen: Kleinman-Bylander projectors: 9403 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 9404 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 9405 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 9406 9407KBgen: Total number of Kleinman-Bylander projectors: 9 9408atom: ------------------------------------------------------------------------- 9409 9410atom: SANKEY-TYPE ORBITALS: 9411atom: Selected multiple-zeta basis: split 9412 9413SPLIT: Orbitals with angular momentum L= 0 9414 9415SPLIT: Basis orbitals for state 1s 9416 9417SPLIT: PAO cut-off radius determined from an 9418SPLIT: energy shift= 0.020000 Ry 9419 9420 izeta = 1 9421 lambda = 1.000000 9422 rc = 4.828263 9423 energy = -0.449375 9424 kinetic = 0.929372 9425 potential(screened) = -1.378747 9426 potential(ionic) = -1.915047 9427 9428 izeta = 2 9429 rmatch = 3.854947 9430 splitnorm = 0.150000 9431 energy = -0.336153 9432 kinetic = 1.505294 9433 potential(screened) = -1.841447 9434 potential(ionic) = -2.413582 9435 9436POLgen: Perturbative polarization orbital with L= 1 9437 9438POLgen: Polarization orbital for state 1s 9439 9440 izeta = 1 9441 rc = 4.828263 9442 energy = 0.706972 9443 kinetic = 1.396397 9444 potential(screened) = -0.689424 9445 potential(ionic) = -1.169792 9446atom: Total number of Sankey-type orbitals: 5 9447 9448atm_pop: Valence configuration (for local Pseudopot. screening): 9449 1s( 1.00) 9450Vna: chval, zval: 1.00000 1.00000 9451 9452Vna: Cut-off radius for the neutral-atom potential: 4.828263 9453 9454atom: _________________________________________________________________________ 9455 9456prinput: Basis input ---------------------------------------------------------- 9457 9458PAO.BasisType split 9459 9460%block ChemicalSpeciesLabel 9461 1 8 O # Species index, atomic number, species label 9462 2 1 H # Species index, atomic number, species label 9463%endblock ChemicalSpeciesLabel 9464 9465%block PAO.Basis # Define Basis set 9466O 2 # Species label, number of l-shells 9467 n=2 0 2 # n, l, Nzeta 9468 3.305 2.510 9469 1.000 1.000 9470 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 9471 3.937 2.542 9472 1.000 1.000 9473H 1 # Species label, number of l-shells 9474 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 9475 4.828 3.855 9476 1.000 1.000 9477%endblock PAO.Basis 9478 9479prinput: ---------------------------------------------------------------------- 9480 9481Dumping basis to NetCDF file O.ion.nc 9482Dumping basis to NetCDF file H.ion.nc 9483coor: Atomic-coordinates input format = Cartesian coordinates 9484coor: (in Angstroms) 9485 9486ioxv: Reading coordinates and velocities from file 9487! Info in XV file prevails over previous structure input 9488 9489siesta: Atomic coordinates (Bohr) and species 9490siesta: 0.02019 0.01444 0.02252 1 1 9491siesta: 1.25307 1.39193 0.06163 2 2 9492siesta: -1.60271 0.59930 -0.60037 2 3 9493 9494siesta: System type = molecule 9495 9496initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 9497 9498siesta: ******************** Simulation parameters **************************** 9499siesta: 9500siesta: The following are some of the parameters of the simulation. 9501siesta: A complete list of the parameters used, including default values, 9502siesta: can be found in file out.fdf 9503siesta: 9504redata: Spin configuration = none 9505redata: Number of spin components = 1 9506redata: Time-Reversal Symmetry = T 9507redata: Spin spiral = F 9508redata: Long output = F 9509redata: Number of Atomic Species = 2 9510redata: Charge density info will appear in .RHO file 9511redata: Write Mulliken Pop. = NO 9512redata: Matel table size (NRTAB) = 1024 9513redata: Mesh Cutoff = 100.0000 Ry 9514redata: Net charge of the system = 0.0000 |e| 9515redata: Min. number of SCF Iter = 0 9516redata: Max. number of SCF Iter = 1000 9517redata: SCF convergence failure will abort job 9518redata: SCF mix quantity = Hamiltonian 9519redata: Mix DM or H after convergence = F 9520redata: Recompute H after scf cycle = F 9521redata: Mix DM in first SCF step = T 9522redata: Write Pulay info on disk = F 9523redata: New DM Occupancy tolerance = 0.000000000001 9524redata: No kicks to SCF 9525redata: DM Mixing Weight for Kicks = 0.5000 9526redata: Require Harris convergence for SCF = F 9527redata: Harris energy tolerance for SCF = 0.000100 eV 9528redata: Require DM convergence for SCF = T 9529redata: DM tolerance for SCF = 0.000100 9530redata: Require EDM convergence for SCF = F 9531redata: EDM tolerance for SCF = 0.001000 eV 9532redata: Require H convergence for SCF = T 9533redata: Hamiltonian tolerance for SCF = 0.001000 eV 9534redata: Require (free) Energy convergence for SCF = F 9535redata: (free) Energy tolerance for SCF = 0.000100 eV 9536redata: Using Saved Data (generic) = F 9537redata: Use continuation files for DM = F 9538redata: Neglect nonoverlap interactions = F 9539redata: Method of Calculation = Diagonalization 9540redata: Electronic Temperature = 299.9869 K 9541redata: Fix the spin of the system = F 9542redata: Dynamics option = Annealing MD run 9543redata: Initial MD time step = 1 9544redata: Final MD time step = 20 9545redata: Length of MD time step = 0.2000 fs 9546redata: Initial Temperature of MD run = 600.0000 K 9547redata: Annealing Option = Temperature and Pressure 9548redata: Target Temperature = 0.0000 Kelvin 9549redata: Target Pressure = 0.0000 eV/Ang**3 9550redata: Annealing Relaxation Time = 100.0000 fs 9551redata: Approx. Bulk Modulus = 0.6241 eV/Ang**3 9552mix.SCF: Pulay mixing = Pulay 9553mix.SCF: Variant = stable 9554mix.SCF: History steps = 2 9555mix.SCF: Linear mixing weight = 0.250000 9556mix.SCF: Mixing weight = 0.250000 9557mix.SCF: SVD condition = 0.1000E-07 9558redata: Save all siesta data in one NC = F 9559redata: *********************************************************************** 9560 9561%block SCF.Mixers 9562 Pulay 9563%endblock SCF.Mixers 9564 9565%block SCF.Mixer.Pulay 9566 # Mixing method 9567 method pulay 9568 variant stable 9569 9570 # Mixing options 9571 weight 0.2500 9572 weight.linear 0.2500 9573 history 2 9574%endblock SCF.Mixer.Pulay 9575 9576Size of DM history Fstack: 1 9577Total number of electrons: 8.000000 9578Total ionic charge: 8.000000 9579 9580* ProcessorY, Blocksize: 2 3 9581 9582 9583* Orbital distribution balance (max,min): 3 2 9584 9585 Kpoints in: 1 . Kpoints trimmed: 1 9586 9587siesta: k-grid: Number of k-points = 1 9588siesta: k-grid: Cutoff (effective) = 3.200 Ang 9589siesta: k-grid: Supercell and displacements 9590siesta: k-grid: 1 0 0 0.000 9591siesta: k-grid: 0 1 0 0.000 9592siesta: k-grid: 0 0 1 0.000 9593 9594diag: Algorithm = D&C 9595diag: Parallel over k = F 9596diag: Use parallel 2D distribution = T 9597diag: Parallel block-size = 3 9598diag: Parallel distribution = 2 x 4 9599diag: Used triangular part = Lower 9600diag: Absolute tolerance = 0.100E-15 9601diag: Orthogonalization factor = 0.100E-05 9602diag: Memory factor = 1.0000 9603 9604 9605ts: ************************************************************** 9606ts: Save H and S matrices = F 9607ts: Save DM and EDM matrices = F 9608ts: Only save the overlap matrix S = F 9609ts: ************************************************************** 9610 9611************************ Begin: TS CHECKS AND WARNINGS ************************ 9612************************ End: TS CHECKS AND WARNINGS ************************** 9613 9614 9615 ==================================== 9616 Begin MD step = 1 9617 ==================================== 9618 9619outcoor: Atomic coordinates (Ang): 9620 0.01068495 0.00764252 0.01191768 1 1 O 9621 0.66309597 0.73657506 0.03261103 2 2 H 9622 -0.84811593 0.31713828 -0.31770379 2 3 H 9623 9624outcell: Unit cell vectors (Ang): 9625 8.001514 0.000000 0.000000 9626 0.000000 7.999411 0.000000 9627 0.000000 0.000000 6.400712 9628 9629outcell: Cell vector modules (Ang) : 8.001514 7.999411 6.400712 9630outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 9631outcell: Cell volume (Ang**3) : 409.6929 9632<dSpData1D:S at geom step 1 9633 <sparsity:sparsity for geom step 1 9634 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 9635 <dData1D:(new from dSpData1D) n=69, refcount: 1> 9636refcount: 1> 9637new_DM -- step: 1 9638Initializing Density Matrix... 9639DM filled with atomic data: 9640<dSpData2D:DM initialized from atoms 9641 <sparsity:sparsity for geom step 1 9642 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8> 9643 <dData2D:DM n=69 m=1, refcount: 1> 9644refcount: 1> 9645No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9646New grid distribution: 1 9647 1 1: 25 1: 13 1: 5 9648 2 1: 25 1: 13 6: 10 9649 3 1: 25 1: 13 11: 15 9650 4 1: 25 1: 13 16: 20 9651 5 1: 25 14: 25 1: 5 9652 6 1: 25 14: 25 6: 10 9653 7 1: 25 14: 25 11: 15 9654 8 1: 25 14: 25 16: 20 9655 9656InitMesh: MESH = 50 x 50 x 40 = 100000 9657InitMesh: (bp) = 25 x 25 x 20 = 12500 9658InitMesh: Mesh cutoff (required, used) = 100.000 107.919 Ry 9659ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 9660New grid distribution: 2 9661 1 7: 25 6: 25 1: 6 9662 2 8: 25 1: 5 1: 6 9663 3 8: 25 1: 5 7: 20 9664 4 1: 7 1: 5 8: 20 9665 5 1: 6 6: 25 1: 7 9666 6 1: 7 1: 5 1: 7 9667 7 7: 25 6: 25 7: 20 9668 8 1: 6 6: 25 8: 20 9669New grid distribution: 3 9670 1 17: 25 7: 25 1: 14 9671 2 11: 25 1: 6 1: 13 9672 3 1: 10 1: 6 9: 20 9673 4 11: 25 1: 6 14: 20 9674 5 1: 16 7: 25 1: 7 9675 6 1: 10 1: 6 1: 8 9676 7 1: 16 7: 25 8: 20 9677 8 17: 25 7: 25 15: 20 9678Setting up quadratic distribution... 9679ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 9680PhiOnMesh: Number of (b)points on node 0 = 2280 9681PhiOnMesh: nlist on node 0 = 5020 9682 9683stepf: Fermi-Dirac step function 9684 9685siesta: Program's energy decomposition (eV): 9686siesta: Ebs = -81.121289 9687siesta: Eions = 815.854478 9688siesta: Ena = 175.053615 9689siesta: Ekin = 375.729096 9690siesta: Enl = -68.723898 9691siesta: Eso = 0.000000 9692siesta: Edftu = 0.000000 9693siesta: DEna = -16.650003 9694siesta: DUscf = 2.078177 9695siesta: DUext = 0.000000 9696siesta: Exc = -116.640242 9697siesta: eta*DQ = 0.000000 9698siesta: Emadel = 0.000000 9699siesta: Emeta = 0.000000 9700siesta: Emolmec = 0.000000 9701siesta: Ekinion = 0.000000 9702siesta: Eharris = -467.174100 9703siesta: Etot = -465.007734 9704siesta: FreeEng = -465.007734 9705 9706 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 9707 scf: 1 -467.174100 -465.007734 -465.007734 1.457074 -4.115329 7.195358 9708timer: Routine,Calls,Time,% = IterSCF 1 0.020 1.48 9709 scf: 2 -466.202909 -465.717177 -465.717177 0.056087 -2.924705 2.763998 9710 scf: 3 -465.828581 -465.810188 -465.810188 0.026699 -2.142102 0.342303 9711 scf: 4 -465.816006 -465.813284 -465.813284 0.009954 -2.070153 0.262794 9712 scf: 5 -465.815595 -465.814852 -465.814852 0.019644 -1.877341 0.063512 9713 scf: 6 -465.814962 -465.814913 -465.814913 0.001043 -1.840804 0.036515 9714 scf: 7 -465.815003 -465.814961 -465.814961 0.000787 -1.839498 0.023261 9715 scf: 8 -465.814999 -465.814982 -465.814982 0.000657 -1.841259 0.014281 9716 scf: 9 -465.814991 -465.814987 -465.814987 0.000502 -1.845086 0.007373 9717 scf: 10 -465.814987 -465.814987 -465.814987 0.000228 -1.848422 0.002552 9718 scf: 11 -465.814987 -465.814987 -465.814987 0.000037 -1.849931 0.002149 9719 scf: 12 -465.814987 -465.814987 -465.814987 0.000014 -1.850691 0.001267 9720 scf: 13 -465.814987 -465.814987 -465.814987 0.000014 -1.850848 0.000629 9721 9722SCF Convergence by DM+H criterion 9723max |DM_out - DM_in| : 0.0000142296 9724max |H_out - H_in| (eV) : 0.0006289687 9725SCF cycle converged after 13 iterations 9726 9727Using DM_out to compute the final energy and forces 9728No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9729 9730siesta: E_KS(eV) = -465.8150 9731 9732siesta: E_KS - E_eggbox = -465.8150 9733 9734siesta: Atomic forces (eV/Ang): 9735 1 0.307831 -0.242715 -0.105483 9736 2 -0.599018 -0.185168 -0.137633 9737 3 0.261477 0.287467 -0.001946 9738---------------------------------------- 9739 Tot -0.029710 -0.140416 -0.245062 9740---------------------------------------- 9741 Max 0.599018 9742 Res 0.284383 sqrt( Sum f_i^2 / 3N ) 9743---------------------------------------- 9744 Max 0.599018 constrained 9745 9746Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.11 -0.63 -0.81 0.02 0.16 1.16 9747(Free)E + p*V (eV/cell) -465.8724 9748Target enthalpy (eV/cell) -465.8150 9749 9750siesta: Stress tensor (static) (eV/Ang**3): 9751 0.001397 0.000882 0.000216 9752 0.000882 -0.000054 0.000253 9753 0.000216 0.000253 -0.000325 9754 9755siesta: Pressure (static): -0.54350986 kBar 9756 9757siesta: Stress tensor (total) (eV/Ang**3): 9758 0.001317 0.000723 0.000100 9759 0.000723 -0.000394 0.000011 9760 0.000100 0.000011 -0.000503 9761 9762siesta: Pressure (total): -0.22440505 kBar 9763 Anneal: Kinetic Energy= 8.7723231755790863E-003 9764 Anneal: Velocity scale factor = 0.99899949949937417 9765 Anneal: Cell scale factor = 1.0000016147308328 9766 9767siesta: Temp_ion = 460.778 K 9768 9769 ==================================== 9770 Begin MD step = 2 9771 ==================================== 9772 9773outcoor: Atomic coordinates (Ang): 9774 0.01076937 0.00797119 0.01193023 1 1 O 9775 0.66419576 0.73774298 0.03354539 2 2 H 9776 -0.85118986 0.31027670 -0.32288975 2 3 H 9777 9778outcell: Unit cell vectors (Ang): 9779 8.001480 0.000000 0.000000 9780 0.000000 7.999421 0.000000 9781 0.000000 0.000000 6.400722 9782 9783outcell: Cell vector modules (Ang) : 8.001480 7.999421 6.400722 9784outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 9785outcell: Cell volume (Ang**3) : 409.6924 9786<dSpData1D:S at geom step 2 9787 <sparsity:sparsity for geom step 2 9788 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 9789 <dData1D:(new from dSpData1D) n=69, refcount: 1> 9790refcount: 1> 9791new_DM -- step: 2 9792Re-using DM from previous geometries... 9793Number of DMs in history: 1 9794 DM extrapolation coefficients: 97951 1.00000 9796New DM after history re-use: 9797<dSpData2D:SpM extrapolated using coords 9798 <sparsity:sparsity for geom step 2 9799 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 9800 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 9801refcount: 1> 9802No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9803New grid distribution: 1 9804 1 1: 25 1: 13 1: 5 9805 2 1: 25 1: 13 6: 10 9806 3 1: 25 1: 13 11: 15 9807 4 1: 25 1: 13 16: 20 9808 5 1: 25 14: 25 1: 5 9809 6 1: 25 14: 25 6: 10 9810 7 1: 25 14: 25 11: 15 9811 8 1: 25 14: 25 16: 20 9812 9813InitMesh: MESH = 50 x 50 x 40 = 100000 9814InitMesh: (bp) = 25 x 25 x 20 = 12500 9815InitMesh: Mesh cutoff (required, used) = 100.000 107.920 Ry 9816ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 9817New grid distribution: 2 9818 1 7: 25 6: 25 1: 6 9819 2 8: 25 1: 5 1: 6 9820 3 8: 25 1: 5 7: 20 9821 4 1: 7 1: 5 8: 20 9822 5 1: 6 6: 25 1: 7 9823 6 1: 7 1: 5 1: 7 9824 7 7: 25 6: 25 7: 20 9825 8 1: 6 6: 25 8: 20 9826New grid distribution: 3 9827 1 16: 25 7: 25 1: 14 9828 2 11: 25 1: 6 1: 13 9829 3 1: 10 1: 6 9: 20 9830 4 11: 25 1: 6 14: 20 9831 5 1: 15 7: 25 1: 7 9832 6 1: 10 1: 6 1: 8 9833 7 1: 15 7: 25 8: 20 9834 8 16: 25 7: 25 15: 20 9835Setting up quadratic distribution... 9836ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 9837PhiOnMesh: Number of (b)points on node 0 = 2280 9838PhiOnMesh: nlist on node 0 = 5009 9839 9840 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 9841 scf: 1 -465.829409 -465.810809 -465.810809 0.005582 -1.841997 0.014289 9842 scf: 2 -465.810812 -465.810820 -465.810820 0.000598 -1.843841 0.012403 9843 scf: 3 -465.810831 -465.810827 -465.810827 0.000238 -1.842440 0.001636 9844 scf: 4 -465.810828 -465.810828 -465.810828 0.000032 -1.842333 0.001293 9845 scf: 5 -465.810828 -465.810828 -465.810828 0.000045 -1.842375 0.000621 9846 9847SCF Convergence by DM+H criterion 9848max |DM_out - DM_in| : 0.0000450808 9849max |H_out - H_in| (eV) : 0.0006213059 9850SCF cycle converged after 5 iterations 9851 9852Using DM_out to compute the final energy and forces 9853No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9854 9855siesta: E_KS(eV) = -465.8108 9856 9857siesta: Atomic forces (eV/Ang): 9858 1 0.256137 -0.206706 -0.127594 9859 2 -0.670018 -0.218225 -0.153350 9860 3 0.385337 0.280807 0.037900 9861---------------------------------------- 9862 Tot -0.028545 -0.144124 -0.243044 9863---------------------------------------- 9864 Max 0.670018 9865 Res 0.311528 sqrt( Sum f_i^2 / 3N ) 9866---------------------------------------- 9867 Max 0.670018 constrained 9868 9869Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.72 -0.50 -0.75 0.03 0.34 1.24 9870(Free)E + p*V (eV/cell) -465.9365 9871Target enthalpy (eV/cell) -465.8108 9872 9873siesta: Stress tensor (static) (eV/Ang**3): 9874 0.001772 0.000924 0.000324 9875 0.000923 0.000016 0.000253 9876 0.000323 0.000253 -0.000291 9877 9878siesta: Pressure (static): -0.79979804 kBar 9879 9880siesta: Stress tensor (total) (eV/Ang**3): 9881 0.001700 0.000773 0.000213 9882 0.000772 -0.000311 0.000016 9883 0.000212 0.000016 -0.000469 9884 9885siesta: Pressure (total): -0.49148457 kBar 9886 Anneal: Kinetic Energy= 8.4320994469225200E-003 9887 Anneal: Velocity scale factor = 0.99899949949937417 9888 Anneal: Cell scale factor = 1.0000015002832949 9889 9890siesta: Temp_ion = 442.907 K 9891 9892 ==================================== 9893 Begin MD step = 3 9894 ==================================== 9895 9896outcoor: Atomic coordinates (Ang): 9897 0.01085975 0.00829426 0.01193970 1 1 O 9898 0.66503859 0.73882567 0.03441976 2 2 H 9899 -0.85411052 0.30353517 -0.32805094 2 3 H 9900 9901outcell: Unit cell vectors (Ang): 9902 8.001436 0.000000 0.000000 9903 0.000000 7.999429 0.000000 9904 0.000000 0.000000 6.400732 9905 9906outcell: Cell vector modules (Ang) : 8.001436 7.999429 6.400732 9907outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 9908outcell: Cell volume (Ang**3) : 409.6911 9909<dSpData1D:S at geom step 3 9910 <sparsity:sparsity for geom step 3 9911 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 9912 <dData1D:(new from dSpData1D) n=69, refcount: 1> 9913refcount: 1> 9914new_DM -- step: 3 9915Re-using DM from previous geometries... 9916Number of DMs in history: 1 9917 DM extrapolation coefficients: 99181 1.00000 9919New DM after history re-use: 9920<dSpData2D:SpM extrapolated using coords 9921 <sparsity:sparsity for geom step 3 9922 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 9923 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 9924refcount: 1> 9925No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9926New grid distribution: 1 9927 1 1: 25 1: 13 1: 5 9928 2 1: 25 1: 13 6: 10 9929 3 1: 25 1: 13 11: 15 9930 4 1: 25 1: 13 16: 20 9931 5 1: 25 14: 25 1: 5 9932 6 1: 25 14: 25 6: 10 9933 7 1: 25 14: 25 11: 15 9934 8 1: 25 14: 25 16: 20 9935 9936InitMesh: MESH = 50 x 50 x 40 = 100000 9937InitMesh: (bp) = 25 x 25 x 20 = 12500 9938InitMesh: Mesh cutoff (required, used) = 100.000 107.921 Ry 9939ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 9940New grid distribution: 2 9941 1 7: 25 6: 25 1: 6 9942 2 8: 25 1: 5 1: 6 9943 3 8: 25 1: 5 7: 20 9944 4 1: 7 1: 5 8: 20 9945 5 1: 6 6: 25 1: 7 9946 6 1: 7 1: 5 1: 7 9947 7 7: 25 6: 25 7: 20 9948 8 1: 6 6: 25 8: 20 9949New grid distribution: 3 9950 1 16: 25 7: 25 1: 14 9951 2 11: 25 1: 6 1: 13 9952 3 1: 10 1: 6 9: 20 9953 4 11: 25 1: 6 14: 20 9954 5 1: 15 7: 25 1: 7 9955 6 1: 10 1: 6 1: 8 9956 7 1: 15 7: 25 8: 20 9957 8 16: 25 7: 25 15: 20 9958Setting up quadratic distribution... 9959ExtMesh (bp) on 0 = 51 x 52 x 38 = 100776 9960PhiOnMesh: Number of (b)points on node 0 = 2280 9961PhiOnMesh: nlist on node 0 = 5012 9962 9963 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 9964 scf: 1 -465.823359 -465.806311 -465.806311 0.005509 -1.835861 0.013303 9965 scf: 2 -465.806317 -465.806322 -465.806322 0.000574 -1.837258 0.010547 9966 scf: 3 -465.806332 -465.806328 -465.806328 0.000221 -1.836146 0.001548 9967 scf: 4 -465.806329 -465.806328 -465.806328 0.000029 -1.836061 0.001209 9968 scf: 5 -465.806329 -465.806329 -465.806329 0.000041 -1.836118 0.000552 9969 9970SCF Convergence by DM+H criterion 9971max |DM_out - DM_in| : 0.0000408546 9972max |H_out - H_in| (eV) : 0.0005515851 9973SCF cycle converged after 5 iterations 9974 9975Using DM_out to compute the final energy and forces 9976No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 9977 9978siesta: E_KS(eV) = -465.8063 9979 9980siesta: Atomic forces (eV/Ang): 9981 1 0.198341 -0.179943 -0.150080 9982 2 -0.731140 -0.243343 -0.168831 9983 3 0.504407 0.274896 0.077795 9984---------------------------------------- 9985 Tot -0.028392 -0.148390 -0.241116 9986---------------------------------------- 9987 Max 0.731140 9988 Res 0.341983 sqrt( Sum f_i^2 / 3N ) 9989---------------------------------------- 9990 Max 0.731140 constrained 9991 9992Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.30 -0.39 -0.69 0.03 0.52 1.30 9993(Free)E + p*V (eV/cell) -465.9953 9994Target enthalpy (eV/cell) -465.8063 9995 9996siesta: Stress tensor (static) (eV/Ang**3): 9997 0.002123 0.000954 0.000432 9998 0.000953 0.000071 0.000254 9999 0.000431 0.000253 -0.000256 10000 10001siesta: Pressure (static): -1.03543605 kBar 10002 10003siesta: Stress tensor (total) (eV/Ang**3): 10004 0.002059 0.000814 0.000327 10005 0.000813 -0.000243 0.000022 10006 0.000326 0.000022 -0.000432 10007 10008siesta: Pressure (total): -0.73907941 kBar 10009 Anneal: Kinetic Energy= 8.0683817909763880E-003 10010 Anneal: Velocity scale factor = 0.99899949949937417 10011 Anneal: Cell scale factor = 1.0000013782890234 10012 10013siesta: Temp_ion = 423.803 K 10014 10015 ==================================== 10016 Begin MD step = 4 10017 ==================================== 10018 10019outcoor: Atomic coordinates (Ang): 10020 0.01095467 0.00861238 0.01194555 1 1 O 10021 0.66560186 0.73981381 0.03522840 2 2 H 10022 -0.85683314 0.29691124 -0.33317230 2 3 H 10023 10024outcell: Unit cell vectors (Ang): 10025 8.001383 0.000000 0.000000 10026 0.000000 7.999435 0.000000 10027 0.000000 0.000000 6.400741 10028 10029outcell: Cell vector modules (Ang) : 8.001383 7.999435 6.400741 10030outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10031outcell: Cell volume (Ang**3) : 409.6893 10032<dSpData1D:S at geom step 4 10033 <sparsity:sparsity for geom step 4 10034 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10035 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10036refcount: 1> 10037new_DM -- step: 4 10038Re-using DM from previous geometries... 10039Number of DMs in history: 1 10040 DM extrapolation coefficients: 100411 1.00000 10042New DM after history re-use: 10043<dSpData2D:SpM extrapolated using coords 10044 <sparsity:sparsity for geom step 4 10045 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10046 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10047refcount: 1> 10048No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10049New grid distribution: 1 10050 1 1: 25 1: 13 1: 5 10051 2 1: 25 1: 13 6: 10 10052 3 1: 25 1: 13 11: 15 10053 4 1: 25 1: 13 16: 20 10054 5 1: 25 14: 25 1: 5 10055 6 1: 25 14: 25 6: 10 10056 7 1: 25 14: 25 11: 15 10057 8 1: 25 14: 25 16: 20 10058 10059InitMesh: MESH = 50 x 50 x 40 = 100000 10060InitMesh: (bp) = 25 x 25 x 20 = 12500 10061InitMesh: Mesh cutoff (required, used) = 100.000 107.922 Ry 10062ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10063New grid distribution: 2 10064 1 8: 25 6: 25 1: 6 10065 2 8: 25 1: 5 1: 6 10066 3 8: 25 1: 5 7: 20 10067 4 1: 7 1: 5 8: 20 10068 5 1: 7 6: 25 1: 7 10069 6 1: 7 1: 5 1: 7 10070 7 8: 25 6: 25 7: 20 10071 8 1: 7 6: 25 8: 20 10072New grid distribution: 3 10073 1 16: 25 7: 25 1: 14 10074 2 11: 25 1: 6 1: 13 10075 3 1: 10 1: 6 9: 20 10076 4 11: 25 1: 6 14: 20 10077 5 1: 15 7: 25 1: 7 10078 6 1: 10 1: 6 1: 8 10079 7 1: 15 7: 25 8: 20 10080 8 16: 25 7: 25 15: 20 10081Setting up quadratic distribution... 10082ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 10083PhiOnMesh: Number of (b)points on node 0 = 2160 10084PhiOnMesh: nlist on node 0 = 4728 10085 10086 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10087 scf: 1 -465.816796 -465.801629 -465.801629 0.005421 -1.831309 0.012472 10088 scf: 2 -465.801637 -465.801639 -465.801639 0.000540 -1.832004 0.008213 10089 scf: 3 -465.801647 -465.801644 -465.801644 0.000197 -1.831303 0.001472 10090 scf: 4 -465.801644 -465.801644 -465.801644 0.000026 -1.831250 0.001118 10091 scf: 5 -465.801645 -465.801644 -465.801644 0.000037 -1.831332 0.000465 10092 10093SCF Convergence by DM+H criterion 10094max |DM_out - DM_in| : 0.0000365213 10095max |H_out - H_in| (eV) : 0.0004652229 10096SCF cycle converged after 5 iterations 10097 10098Using DM_out to compute the final energy and forces 10099No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10100 10101siesta: E_KS(eV) = -465.8016 10102 10103siesta: Atomic forces (eV/Ang): 10104 1 0.135729 -0.162477 -0.172545 10105 2 -0.781941 -0.260469 -0.183598 10106 3 0.617528 0.270015 0.116827 10107---------------------------------------- 10108 Tot -0.028684 -0.152931 -0.239317 10109---------------------------------------- 10110 Max 0.781941 10111 Res 0.373493 sqrt( Sum f_i^2 / 3N ) 10112---------------------------------------- 10113 Max 0.781941 constrained 10114 10115Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.83 -0.31 -0.63 0.05 0.70 1.35 10116(Free)E + p*V (eV/cell) -466.0485 10117Target enthalpy (eV/cell) -465.8016 10118 10119siesta: Stress tensor (static) (eV/Ang**3): 10120 0.002447 0.000974 0.000538 10121 0.000974 0.000111 0.000255 10122 0.000536 0.000255 -0.000220 10123 10124siesta: Pressure (static): -1.24907798 kBar 10125 10126siesta: Stress tensor (total) (eV/Ang**3): 10127 0.002392 0.000846 0.000441 10128 0.000845 -0.000191 0.000029 10129 0.000440 0.000029 -0.000393 10130 10131siesta: Pressure (total): -0.96550349 kBar 10132 Anneal: Kinetic Energy= 7.6919097343838257E-003 10133 Anneal: Velocity scale factor = 0.99899949949937417 10134 Anneal: Cell scale factor = 1.0000012509142187 10135 10136siesta: Temp_ion = 404.028 K 10137 10138 ==================================== 10139 Begin MD step = 5 10140 ==================================== 10141 10142outcoor: Atomic coordinates (Ang): 10143 0.01105263 0.00892597 0.01194727 1 1 O 10144 0.66586693 0.74070114 0.03596584 2 2 H 10145 -0.85931531 0.29040285 -0.33823910 2 3 H 10146 10147outcell: Unit cell vectors (Ang): 10148 8.001322 0.000000 0.000000 10149 0.000000 7.999439 0.000000 10150 0.000000 0.000000 6.400749 10151 10152outcell: Cell vector modules (Ang) : 8.001322 7.999439 6.400749 10153outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10154outcell: Cell volume (Ang**3) : 409.6869 10155<dSpData1D:S at geom step 5 10156 <sparsity:sparsity for geom step 5 10157 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10158 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10159refcount: 1> 10160new_DM -- step: 5 10161Re-using DM from previous geometries... 10162Number of DMs in history: 1 10163 DM extrapolation coefficients: 101641 1.00000 10165New DM after history re-use: 10166<dSpData2D:SpM extrapolated using coords 10167 <sparsity:sparsity for geom step 5 10168 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10169 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10170refcount: 1> 10171No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10172New grid distribution: 1 10173 1 1: 25 1: 13 1: 5 10174 2 1: 25 1: 13 6: 10 10175 3 1: 25 1: 13 11: 15 10176 4 1: 25 1: 13 16: 20 10177 5 1: 25 14: 25 1: 5 10178 6 1: 25 14: 25 6: 10 10179 7 1: 25 14: 25 11: 15 10180 8 1: 25 14: 25 16: 20 10181 10182InitMesh: MESH = 50 x 50 x 40 = 100000 10183InitMesh: (bp) = 25 x 25 x 20 = 12500 10184InitMesh: Mesh cutoff (required, used) = 100.000 107.924 Ry 10185ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10186New grid distribution: 2 10187 1 8: 25 6: 25 1: 6 10188 2 8: 25 1: 5 1: 6 10189 3 8: 25 1: 5 7: 20 10190 4 1: 7 1: 5 8: 20 10191 5 1: 7 6: 25 1: 7 10192 6 1: 7 1: 5 1: 7 10193 7 8: 25 6: 25 7: 20 10194 8 1: 7 6: 25 8: 20 10195New grid distribution: 3 10196 1 16: 25 7: 25 1: 14 10197 2 11: 25 1: 6 1: 13 10198 3 1: 10 1: 6 9: 20 10199 4 11: 25 1: 6 14: 20 10200 5 1: 15 7: 25 1: 7 10201 6 1: 10 1: 6 1: 8 10202 7 1: 15 7: 25 8: 20 10203 8 16: 25 7: 25 15: 20 10204Setting up quadratic distribution... 10205ExtMesh (bp) on 0 = 50 x 52 x 38 = 98800 10206PhiOnMesh: Number of (b)points on node 0 = 2160 10207PhiOnMesh: nlist on node 0 = 4731 10208 10209 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10210 scf: 1 -465.809903 -465.796906 -465.796906 0.005321 -1.828157 0.011569 10211 scf: 2 -465.796921 -465.796921 -465.796921 0.000485 -1.827834 0.007265 10212 scf: 3 -465.796927 -465.796925 -465.796925 0.000162 -1.827703 0.001384 10213 scf: 4 -465.796925 -465.796925 -465.796925 0.000021 -1.827708 0.001010 10214 scf: 5 -465.796925 -465.796925 -465.796925 0.000035 -1.827847 0.000316 10215 10216SCF Convergence by DM+H criterion 10217max |DM_out - DM_in| : 0.0000346004 10218max |H_out - H_in| (eV) : 0.0003161571 10219SCF cycle converged after 5 iterations 10220 10221Using DM_out to compute the final energy and forces 10222No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10223 10224siesta: E_KS(eV) = -465.7969 10225 10226siesta: Atomic forces (eV/Ang): 10227 1 0.069994 -0.155158 -0.194109 10228 2 -0.822009 -0.269272 -0.197579 10229 3 0.722397 0.266537 0.153989 10230---------------------------------------- 10231 Tot -0.029618 -0.157893 -0.237700 10232---------------------------------------- 10233 Max 0.822009 10234 Res 0.404215 sqrt( Sum f_i^2 / 3N ) 10235---------------------------------------- 10236 Max 0.822009 constrained 10237 10238Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.31 -0.25 -0.57 0.06 0.88 1.39 10239(Free)E + p*V (eV/cell) -466.0947 10240Target enthalpy (eV/cell) -465.7969 10241 10242siesta: Stress tensor (static) (eV/Ang**3): 10243 0.002737 0.000983 0.000638 10244 0.000983 0.000134 0.000257 10245 0.000638 0.000257 -0.000185 10246 10247siesta: Pressure (static): -1.43488193 kBar 10248 10249siesta: Stress tensor (total) (eV/Ang**3): 10250 0.002692 0.000868 0.000551 10251 0.000868 -0.000157 0.000038 10252 0.000551 0.000038 -0.000354 10253 10254siesta: Pressure (total): -1.16453755 kBar 10255 Anneal: Kinetic Energy= 7.3141658879424280E-003 10256 Anneal: Velocity scale factor = 0.99899949949937417 10257 Anneal: Cell scale factor = 1.0000011238731727 10258 10259siesta: Temp_ion = 384.186 K 10260 10261 ==================================== 10262 Begin MD step = 6 10263 ==================================== 10264 10265outcoor: Atomic coordinates (Ang): 10266 0.01115207 0.00923521 0.01194434 1 1 O 10267 0.66581928 0.74148456 0.03662692 2 2 H 10268 -0.86151786 0.28400845 -0.34323738 2 3 H 10269 10270outcell: Unit cell vectors (Ang): 10271 8.001253 0.000000 0.000000 10272 0.000000 7.999443 0.000000 10273 0.000000 0.000000 6.400756 10274 10275outcell: Cell vector modules (Ang) : 8.001253 7.999443 6.400756 10276outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10277outcell: Cell volume (Ang**3) : 409.6840 10278<dSpData1D:S at geom step 6 10279 <sparsity:sparsity for geom step 6 10280 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10281 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10282refcount: 1> 10283new_DM -- step: 6 10284Re-using DM from previous geometries... 10285Number of DMs in history: 1 10286 DM extrapolation coefficients: 102871 1.00000 10288New DM after history re-use: 10289<dSpData2D:SpM extrapolated using coords 10290 <sparsity:sparsity for geom step 6 10291 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10292 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10293refcount: 1> 10294No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10295New grid distribution: 1 10296 1 1: 25 1: 13 1: 5 10297 2 1: 25 1: 13 6: 10 10298 3 1: 25 1: 13 11: 15 10299 4 1: 25 1: 13 16: 20 10300 5 1: 25 14: 25 1: 5 10301 6 1: 25 14: 25 6: 10 10302 7 1: 25 14: 25 11: 15 10303 8 1: 25 14: 25 16: 20 10304 10305InitMesh: MESH = 50 x 50 x 40 = 100000 10306InitMesh: (bp) = 25 x 25 x 20 = 12500 10307InitMesh: Mesh cutoff (required, used) = 100.000 107.926 Ry 10308ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10309New grid distribution: 2 10310 1 8: 25 6: 25 1: 7 10311 2 8: 25 1: 5 1: 6 10312 3 8: 25 1: 5 7: 20 10313 4 1: 7 1: 5 8: 20 10314 5 1: 7 6: 25 1: 7 10315 6 1: 7 1: 5 1: 7 10316 7 8: 25 6: 25 8: 20 10317 8 1: 7 6: 25 8: 20 10318New grid distribution: 3 10319 1 17: 25 7: 25 1: 14 10320 2 11: 25 1: 6 1: 13 10321 3 1: 10 1: 6 9: 20 10322 4 11: 25 1: 6 14: 20 10323 5 1: 16 7: 25 1: 7 10324 6 1: 10 1: 6 1: 8 10325 7 1: 16 7: 25 8: 20 10326 8 17: 25 7: 25 15: 20 10327Setting up quadratic distribution... 10328ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 10329PhiOnMesh: Number of (b)points on node 0 = 2520 10330PhiOnMesh: nlist on node 0 = 4888 10331 10332 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10333 scf: 1 -465.802895 -465.792309 -465.792309 0.005210 -1.826182 0.010589 10334 scf: 2 -465.792320 -465.792318 -465.792318 0.000466 -1.824563 0.006540 10335 scf: 3 -465.792323 -465.792321 -465.792321 0.000140 -1.825146 0.001298 10336 scf: 4 -465.792321 -465.792321 -465.792321 0.000016 -1.825239 0.000905 10337 10338SCF Convergence by DM+H criterion 10339max |DM_out - DM_in| : 0.0000161367 10340max |H_out - H_in| (eV) : 0.0009053594 10341SCF cycle converged after 4 iterations 10342 10343Using DM_out to compute the final energy and forces 10344No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10345 10346siesta: E_KS(eV) = -465.7923 10347 10348siesta: Atomic forces (eV/Ang): 10349 1 0.002844 -0.157748 -0.214266 10350 2 -0.851186 -0.269544 -0.210077 10351 3 0.818198 0.264444 0.188387 10352---------------------------------------- 10353 Tot -0.030145 -0.162849 -0.235956 10354---------------------------------------- 10355 Max 0.851186 10356 Res 0.432945 sqrt( Sum f_i^2 / 3N ) 10357---------------------------------------- 10358 Max 0.851186 constrained 10359 10360Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.74 -0.22 -0.51 0.08 1.05 1.41 10361(Free)E + p*V (eV/cell) -466.1341 10362Target enthalpy (eV/cell) -465.7923 10363 10364siesta: Stress tensor (static) (eV/Ang**3): 10365 0.002994 0.000984 0.000734 10366 0.000983 0.000141 0.000260 10367 0.000731 0.000259 -0.000151 10368 10369siesta: Pressure (static): -1.59366437 kBar 10370 10371siesta: Stress tensor (total) (eV/Ang**3): 10372 0.002958 0.000884 0.000658 10373 0.000882 -0.000139 0.000049 10374 0.000655 0.000048 -0.000316 10375 10376siesta: Pressure (total): -1.33659461 kBar 10377 Anneal: Kinetic Energy= 6.9468072962573114E-003 10378 Anneal: Velocity scale factor = 0.99899949949937417 10379 Anneal: Cell scale factor = 1.0000009982166214 10380 10381siesta: Temp_ion = 364.890 K 10382 10383 ==================================== 10384 Begin MD step = 7 10385 ==================================== 10386 10387outcoor: Atomic coordinates (Ang): 10388 0.01125136 0.00954007 0.01193629 1 1 O 10389 0.66544857 0.74216423 0.03720705 2 2 H 10390 -0.86340513 0.27772704 -0.34815422 2 3 H 10391 10392outcell: Unit cell vectors (Ang): 10393 8.001177 0.000000 0.000000 10394 0.000000 7.999446 0.000000 10395 0.000000 0.000000 6.400762 10396 10397outcell: Cell vector modules (Ang) : 8.001177 7.999446 6.400762 10398outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10399outcell: Cell volume (Ang**3) : 409.6807 10400<dSpData1D:S at geom step 7 10401 <sparsity:sparsity for geom step 7 10402 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10403 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10404refcount: 1> 10405new_DM -- step: 7 10406Re-using DM from previous geometries... 10407Number of DMs in history: 1 10408 DM extrapolation coefficients: 104091 1.00000 10410New DM after history re-use: 10411<dSpData2D:SpM extrapolated using coords 10412 <sparsity:sparsity for geom step 7 10413 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10414 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10415refcount: 1> 10416No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10417New grid distribution: 1 10418 1 1: 25 1: 13 1: 5 10419 2 1: 25 1: 13 6: 10 10420 3 1: 25 1: 13 11: 15 10421 4 1: 25 1: 13 16: 20 10422 5 1: 25 14: 25 1: 5 10423 6 1: 25 14: 25 6: 10 10424 7 1: 25 14: 25 11: 15 10425 8 1: 25 14: 25 16: 20 10426 10427InitMesh: MESH = 50 x 50 x 40 = 100000 10428InitMesh: (bp) = 25 x 25 x 20 = 12500 10429InitMesh: Mesh cutoff (required, used) = 100.000 107.928 Ry 10430ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10431New grid distribution: 2 10432 1 8: 25 6: 25 1: 7 10433 2 8: 25 1: 5 1: 6 10434 3 8: 25 1: 5 7: 20 10435 4 1: 7 1: 5 8: 20 10436 5 1: 7 6: 25 1: 7 10437 6 1: 7 1: 5 1: 7 10438 7 8: 25 6: 25 8: 20 10439 8 1: 7 6: 25 8: 20 10440New grid distribution: 3 10441 1 17: 25 7: 25 1: 14 10442 2 11: 25 1: 6 1: 13 10443 3 1: 10 1: 6 9: 20 10444 4 11: 25 1: 6 14: 20 10445 5 1: 16 7: 25 1: 7 10446 6 1: 10 1: 6 1: 8 10447 7 1: 16 7: 25 8: 20 10448 8 17: 25 7: 25 15: 20 10449Setting up quadratic distribution... 10450ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 10451PhiOnMesh: Number of (b)points on node 0 = 2520 10452PhiOnMesh: nlist on node 0 = 4876 10453 10454 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10455 scf: 1 -465.795958 -465.787980 -465.787980 0.005092 -1.825110 0.009690 10456 scf: 2 -465.787996 -465.787995 -465.787995 0.000454 -1.822199 0.005876 10457 scf: 3 -465.787999 -465.787997 -465.787997 0.000151 -1.823505 0.001215 10458 scf: 4 -465.787997 -465.787997 -465.787997 0.000016 -1.823658 0.000827 10459 10460SCF Convergence by DM+H criterion 10461max |DM_out - DM_in| : 0.0000156553 10462max |H_out - H_in| (eV) : 0.0008268936 10463SCF cycle converged after 4 iterations 10464 10465Using DM_out to compute the final energy and forces 10466No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10467 10468siesta: E_KS(eV) = -465.7880 10469 10470siesta: Atomic forces (eV/Ang): 10471 1 -0.064525 -0.171196 -0.232305 10472 2 -0.869334 -0.261308 -0.221958 10473 3 0.902768 0.264671 0.219987 10474---------------------------------------- 10475 Tot -0.031090 -0.167833 -0.234276 10476---------------------------------------- 10477 Max 0.902768 10478 Res 0.458762 sqrt( Sum f_i^2 / 3N ) 10479---------------------------------------- 10480 Max 0.902768 constrained 10481 10482Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.09 -0.22 -0.45 0.10 1.21 1.42 10483(Free)E + p*V (eV/cell) -466.1650 10484Target enthalpy (eV/cell) -465.7880 10485 10486siesta: Stress tensor (static) (eV/Ang**3): 10487 0.003208 0.000974 0.000820 10488 0.000973 0.000130 0.000263 10489 0.000817 0.000263 -0.000119 10490 10491siesta: Pressure (static): -1.71869593 kBar 10492 10493siesta: Stress tensor (total) (eV/Ang**3): 10494 0.003179 0.000889 0.000756 10495 0.000888 -0.000140 0.000060 10496 0.000753 0.000060 -0.000279 10497 10498siesta: Pressure (total): -1.47453569 kBar 10499 Anneal: Kinetic Energy= 6.6006996971430722E-003 10500 Anneal: Velocity scale factor = 0.99899949949937417 10501 Anneal: Cell scale factor = 1.0000008767669037 10502 10503siesta: Temp_ion = 346.711 K 10504 10505 ==================================== 10506 Begin MD step = 8 10507 ==================================== 10508 10509outcoor: Atomic coordinates (Ang): 10510 0.01134889 0.00984022 0.01192269 1 1 O 10511 0.66474865 0.74274350 0.03770190 2 2 H 10512 -0.86494583 0.27155851 -0.35297783 2 3 H 10513 10514outcell: Unit cell vectors (Ang): 10515 8.001095 0.000000 0.000000 10516 0.000000 7.999450 0.000000 10517 0.000000 0.000000 6.400768 10518 10519outcell: Cell vector modules (Ang) : 8.001095 7.999450 6.400768 10520outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10521outcell: Cell volume (Ang**3) : 409.6770 10522<dSpData1D:S at geom step 8 10523 <sparsity:sparsity for geom step 8 10524 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10525 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10526refcount: 1> 10527new_DM -- step: 8 10528Re-using DM from previous geometries... 10529Number of DMs in history: 1 10530 DM extrapolation coefficients: 105311 1.00000 10532New DM after history re-use: 10533<dSpData2D:SpM extrapolated using coords 10534 <sparsity:sparsity for geom step 8 10535 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10536 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10537refcount: 1> 10538No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10539New grid distribution: 1 10540 1 1: 25 1: 13 1: 5 10541 2 1: 25 1: 13 6: 10 10542 3 1: 25 1: 13 11: 15 10543 4 1: 25 1: 13 16: 20 10544 5 1: 25 14: 25 1: 5 10545 6 1: 25 14: 25 6: 10 10546 7 1: 25 14: 25 11: 15 10547 8 1: 25 14: 25 16: 20 10548 10549InitMesh: MESH = 50 x 50 x 40 = 100000 10550InitMesh: (bp) = 25 x 25 x 20 = 12500 10551InitMesh: Mesh cutoff (required, used) = 100.000 107.930 Ry 10552ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10553New grid distribution: 2 10554 1 8: 25 6: 25 1: 7 10555 2 8: 25 1: 5 1: 6 10556 3 8: 25 1: 5 7: 20 10557 4 1: 7 1: 5 8: 20 10558 5 1: 7 6: 25 1: 7 10559 6 1: 7 1: 5 1: 7 10560 7 8: 25 6: 25 8: 20 10561 8 1: 7 6: 25 8: 20 10562New grid distribution: 3 10563 1 17: 25 7: 25 1: 14 10564 2 11: 25 1: 6 1: 13 10565 3 1: 10 1: 6 9: 20 10566 4 11: 25 1: 6 14: 20 10567 5 1: 16 7: 25 1: 7 10568 6 1: 10 1: 6 1: 8 10569 7 1: 16 7: 25 8: 20 10570 8 17: 25 7: 25 15: 20 10571Setting up quadratic distribution... 10572ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 10573PhiOnMesh: Number of (b)points on node 0 = 2520 10574PhiOnMesh: nlist on node 0 = 4864 10575 10576 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10577 scf: 1 -465.789273 -465.784048 -465.784048 0.004962 -1.824863 0.008616 10578 scf: 2 -465.784054 -465.784056 -465.784056 0.000537 -1.820116 0.008887 10579 scf: 3 -465.784061 -465.784059 -465.784059 0.000240 -1.822582 0.001613 10580 scf: 4 -465.784059 -465.784059 -465.784059 0.000021 -1.822745 0.000874 10581 10582SCF Convergence by DM+H criterion 10583max |DM_out - DM_in| : 0.0000207697 10584max |H_out - H_in| (eV) : 0.0008742832 10585SCF cycle converged after 4 iterations 10586 10587Using DM_out to compute the final energy and forces 10588No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10589 10590siesta: E_KS(eV) = -465.7841 10591 10592siesta: Atomic forces (eV/Ang): 10593 1 -0.130913 -0.195102 -0.247481 10594 2 -0.876228 -0.244436 -0.232630 10595 3 0.975270 0.266873 0.247748 10596---------------------------------------- 10597 Tot -0.031871 -0.172666 -0.232364 10598---------------------------------------- 10599 Max 0.975270 10600 Res 0.480953 sqrt( Sum f_i^2 / 3N ) 10601---------------------------------------- 10602 Max 0.975270 constrained 10603 10604Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.37 -0.25 -0.39 0.12 1.35 1.41 10605(Free)E + p*V (eV/cell) -466.1873 10606Target enthalpy (eV/cell) -465.7841 10607 10608siesta: Stress tensor (static) (eV/Ang**3): 10609 0.003376 0.000954 0.000897 10610 0.000952 0.000102 0.000268 10611 0.000893 0.000269 -0.000090 10612 10613siesta: Pressure (static): -1.80914332 kBar 10614 10615siesta: Stress tensor (total) (eV/Ang**3): 10616 0.003354 0.000885 0.000845 10617 0.000883 -0.000158 0.000073 10618 0.000842 0.000073 -0.000244 10619 10620siesta: Pressure (total): -1.57714567 kBar 10621 Anneal: Kinetic Energy= 6.2854594034585706E-003 10622 Anneal: Velocity scale factor = 0.99899949949937417 10623 Anneal: Cell scale factor = 1.0000007626160661 10624 10625siesta: Temp_ion = 330.152 K 10626 10627 ==================================== 10628 Begin MD step = 9 10629 ==================================== 10630 10631outcoor: Atomic coordinates (Ang): 10632 0.01144310 0.01013511 0.01190320 1 1 O 10633 0.66371770 0.74322902 0.03810760 2 2 H 10634 -0.86611330 0.26550347 -0.35769785 2 3 H 10635 10636outcell: Unit cell vectors (Ang): 10637 8.001009 0.000000 0.000000 10638 0.000000 7.999454 0.000000 10639 0.000000 0.000000 6.400773 10640 10641outcell: Cell vector modules (Ang) : 8.001009 7.999454 6.400773 10642outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10643outcell: Cell volume (Ang**3) : 409.6731 10644<dSpData1D:S at geom step 9 10645 <sparsity:sparsity for geom step 9 10646 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10647 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10648refcount: 1> 10649new_DM -- step: 9 10650Re-using DM from previous geometries... 10651Number of DMs in history: 1 10652 DM extrapolation coefficients: 106531 1.00000 10654New DM after history re-use: 10655<dSpData2D:SpM extrapolated using coords 10656 <sparsity:sparsity for geom step 9 10657 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10658 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10659refcount: 1> 10660No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10661New grid distribution: 1 10662 1 1: 25 1: 13 1: 5 10663 2 1: 25 1: 13 6: 10 10664 3 1: 25 1: 13 11: 15 10665 4 1: 25 1: 13 16: 20 10666 5 1: 25 14: 25 1: 5 10667 6 1: 25 14: 25 6: 10 10668 7 1: 25 14: 25 11: 15 10669 8 1: 25 14: 25 16: 20 10670 10671InitMesh: MESH = 50 x 50 x 40 = 100000 10672InitMesh: (bp) = 25 x 25 x 20 = 12500 10673InitMesh: Mesh cutoff (required, used) = 100.000 107.932 Ry 10674ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10675New grid distribution: 2 10676 1 8: 25 6: 25 1: 7 10677 2 8: 25 1: 5 1: 6 10678 3 8: 25 1: 5 7: 20 10679 4 1: 7 1: 5 8: 20 10680 5 1: 7 6: 25 1: 7 10681 6 1: 7 1: 5 1: 7 10682 7 8: 25 6: 25 8: 20 10683 8 1: 7 6: 25 8: 20 10684New grid distribution: 3 10685 1 17: 25 7: 25 1: 14 10686 2 11: 25 1: 6 1: 13 10687 3 1: 10 1: 6 9: 20 10688 4 11: 25 1: 6 14: 20 10689 5 1: 16 7: 25 1: 7 10690 6 1: 10 1: 6 1: 8 10691 7 1: 16 7: 25 8: 20 10692 8 17: 25 7: 25 15: 20 10693Setting up quadratic distribution... 10694ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 10695PhiOnMesh: Number of (b)points on node 0 = 2520 10696PhiOnMesh: nlist on node 0 = 4860 10697 10698 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10699 scf: 1 -465.782999 -465.780624 -465.780624 0.004822 -1.825136 0.009669 10700 scf: 2 -465.780620 -465.780628 -465.780628 0.000679 -1.818416 0.014897 10701 scf: 3 -465.780636 -465.780634 -465.780634 0.000343 -1.822232 0.001841 10702 scf: 4 -465.780635 -465.780634 -465.780634 0.000030 -1.822340 0.001047 10703 scf: 5 -465.780635 -465.780634 -465.780634 0.000047 -1.822459 0.000263 10704 10705SCF Convergence by DM+H criterion 10706max |DM_out - DM_in| : 0.0000472971 10707max |H_out - H_in| (eV) : 0.0002631940 10708SCF cycle converged after 5 iterations 10709 10710Using DM_out to compute the final energy and forces 10711No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10712 10713siesta: E_KS(eV) = -465.7806 10714 10715siesta: Atomic forces (eV/Ang): 10716 1 -0.194688 -0.230077 -0.259888 10717 2 -0.872844 -0.219516 -0.242608 10718 3 1.034453 0.272274 0.272250 10719---------------------------------------- 10720 Tot -0.033079 -0.177319 -0.230246 10721---------------------------------------- 10722 Max 1.034453 10723 Res 0.499514 sqrt( Sum f_i^2 / 3N ) 10724---------------------------------------- 10725 Max 1.034453 constrained 10726 10727Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.58 -0.31 -0.34 0.14 1.48 1.40 10728(Free)E + p*V (eV/cell) -466.2012 10729Target enthalpy (eV/cell) -465.7806 10730 10731siesta: Stress tensor (static) (eV/Ang**3): 10732 0.003499 0.000925 0.000962 10733 0.000925 0.000058 0.000276 10734 0.000961 0.000276 -0.000063 10735 10736siesta: Pressure (static): -1.86569910 kBar 10737 10738siesta: Stress tensor (total) (eV/Ang**3): 10739 0.003481 0.000872 0.000923 10740 0.000872 -0.000192 0.000088 10741 0.000922 0.000088 -0.000210 10742 10743siesta: Pressure (total): -1.64477921 kBar 10744 Anneal: Kinetic Energy= 6.0087675979786492E-003 10745 Anneal: Velocity scale factor = 0.99899949949937417 10746 Anneal: Cell scale factor = 1.0000006541732367 10747 10748siesta: Temp_ion = 315.619 K 10749 10750 ==================================== 10751 Begin MD step = 10 10752 ==================================== 10753 10754outcoor: Atomic coordinates (Ang): 10755 0.01153245 0.01042390 0.01187753 1 1 O 10756 0.66235776 0.74363045 0.03842053 2 2 H 10757 -0.86688601 0.25956376 -0.36230522 2 3 H 10758 10759outcell: Unit cell vectors (Ang): 10760 8.000920 0.000000 0.000000 10761 0.000000 7.999458 0.000000 10762 0.000000 0.000000 6.400777 10763 10764outcell: Cell vector modules (Ang) : 8.000920 7.999458 6.400777 10765outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10766outcell: Cell volume (Ang**3) : 409.6691 10767<dSpData1D:S at geom step 10 10768 <sparsity:sparsity for geom step 10 10769 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10770 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10771refcount: 1> 10772new_DM -- step: 10 10773Re-using DM from previous geometries... 10774Number of DMs in history: 1 10775 DM extrapolation coefficients: 107761 1.00000 10777New DM after history re-use: 10778<dSpData2D:SpM extrapolated using coords 10779 <sparsity:sparsity for geom step 10 10780 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10781 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10782refcount: 1> 10783No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10784New grid distribution: 1 10785 1 1: 25 1: 13 1: 5 10786 2 1: 25 1: 13 6: 10 10787 3 1: 25 1: 13 11: 15 10788 4 1: 25 1: 13 16: 20 10789 5 1: 25 14: 25 1: 5 10790 6 1: 25 14: 25 6: 10 10791 7 1: 25 14: 25 11: 15 10792 8 1: 25 14: 25 16: 20 10793 10794InitMesh: MESH = 50 x 50 x 40 = 100000 10795InitMesh: (bp) = 25 x 25 x 20 = 12500 10796InitMesh: Mesh cutoff (required, used) = 100.000 107.934 Ry 10797ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10798New grid distribution: 2 10799 1 8: 25 6: 25 1: 7 10800 2 8: 25 1: 5 1: 6 10801 3 8: 25 1: 5 7: 20 10802 4 1: 7 1: 5 8: 20 10803 5 1: 7 6: 25 1: 7 10804 6 1: 7 1: 5 1: 7 10805 7 8: 25 6: 25 8: 20 10806 8 1: 7 6: 25 8: 20 10807New grid distribution: 3 10808 1 17: 25 7: 25 1: 14 10809 2 11: 25 1: 6 1: 13 10810 3 1: 10 1: 6 9: 20 10811 4 11: 25 1: 6 14: 20 10812 5 1: 16 7: 25 1: 7 10813 6 1: 10 1: 6 1: 8 10814 7 1: 16 7: 25 8: 20 10815 8 17: 25 7: 25 15: 20 10816Setting up quadratic distribution... 10817ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 10818PhiOnMesh: Number of (b)points on node 0 = 2520 10819PhiOnMesh: nlist on node 0 = 4861 10820 10821 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10822 scf: 1 -465.777284 -465.777807 -465.777807 0.004697 -1.825568 0.012560 10823 scf: 2 -465.777789 -465.777804 -465.777804 0.000799 -1.817384 0.019129 10824 scf: 3 -465.777815 -465.777812 -465.777812 0.000422 -1.822180 0.001890 10825 scf: 4 -465.777813 -465.777812 -465.777812 0.000033 -1.822244 0.001114 10826 scf: 5 -465.777813 -465.777813 -465.777813 0.000054 -1.822307 0.000263 10827 10828SCF Convergence by DM+H criterion 10829max |DM_out - DM_in| : 0.0000541461 10830max |H_out - H_in| (eV) : 0.0002626227 10831SCF cycle converged after 5 iterations 10832 10833Using DM_out to compute the final energy and forces 10834No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10835 10836siesta: E_KS(eV) = -465.7778 10837 10838siesta: Atomic forces (eV/Ang): 10839 1 -0.255352 -0.274423 -0.268668 10840 2 -0.858887 -0.186427 -0.250896 10841 3 1.080232 0.279177 0.291473 10842---------------------------------------- 10843 Tot -0.034007 -0.181674 -0.228092 10844---------------------------------------- 10845 Max 1.080232 10846 Res 0.514013 sqrt( Sum f_i^2 / 3N ) 10847---------------------------------------- 10848 Max 1.080232 constrained 10849 10850Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.70 -0.39 -0.29 0.17 1.58 1.36 10851(Free)E + p*V (eV/cell) -466.2065 10852Target enthalpy (eV/cell) -465.7778 10853 10854siesta: Stress tensor (static) (eV/Ang**3): 10855 0.003576 0.000889 0.001015 10856 0.000888 -0.000001 0.000284 10857 0.001014 0.000284 -0.000041 10858 10859siesta: Pressure (static): -1.88760483 kBar 10860 10861siesta: Stress tensor (total) (eV/Ang**3): 10862 0.003560 0.000852 0.000989 10863 0.000851 -0.000241 0.000105 10864 0.000988 0.000105 -0.000180 10865 10866siesta: Pressure (total): -1.67640794 kBar 10867 Anneal: Kinetic Energy= 5.7764963991867296E-003 10868 Anneal: Velocity scale factor = 0.99899949949937417 10869 Anneal: Cell scale factor = 1.0000005583925693 10870 10871siesta: Temp_ion = 303.418 K 10872 10873 ==================================== 10874 Begin MD step = 11 10875 ==================================== 10876 10877outcoor: Atomic coordinates (Ang): 10878 0.01161550 0.01070555 0.01184549 1 1 O 10879 0.66067489 0.74396055 0.03863775 2 2 H 10880 -0.86724753 0.25374178 -0.36679288 2 3 H 10881 10882outcell: Unit cell vectors (Ang): 10883 8.000828 0.000000 0.000000 10884 0.000000 7.999464 0.000000 10885 0.000000 0.000000 6.400780 10886 10887outcell: Cell vector modules (Ang) : 8.000828 7.999464 6.400780 10888outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 10889outcell: Cell volume (Ang**3) : 409.6649 10890<dSpData1D:S at geom step 11 10891 <sparsity:sparsity for geom step 11 10892 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 10893 <dData1D:(new from dSpData1D) n=69, refcount: 1> 10894refcount: 1> 10895new_DM -- step: 11 10896Re-using DM from previous geometries... 10897Number of DMs in history: 1 10898 DM extrapolation coefficients: 108991 1.00000 10900New DM after history re-use: 10901<dSpData2D:SpM extrapolated using coords 10902 <sparsity:sparsity for geom step 11 10903 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 10904 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 10905refcount: 1> 10906No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10907New grid distribution: 1 10908 1 1: 25 1: 13 1: 5 10909 2 1: 25 1: 13 6: 10 10910 3 1: 25 1: 13 11: 15 10911 4 1: 25 1: 13 16: 20 10912 5 1: 25 14: 25 1: 5 10913 6 1: 25 14: 25 6: 10 10914 7 1: 25 14: 25 11: 15 10915 8 1: 25 14: 25 16: 20 10916 10917InitMesh: MESH = 50 x 50 x 40 = 100000 10918InitMesh: (bp) = 25 x 25 x 20 = 12500 10919InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 10920ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 10921New grid distribution: 2 10922 1 8: 25 6: 25 1: 7 10923 2 8: 25 1: 5 1: 6 10924 3 8: 25 1: 5 7: 20 10925 4 1: 7 1: 5 8: 20 10926 5 1: 7 6: 25 1: 7 10927 6 1: 7 1: 5 1: 7 10928 7 8: 25 6: 25 8: 20 10929 8 1: 7 6: 25 8: 20 10930New grid distribution: 3 10931 1 17: 25 7: 25 1: 14 10932 2 11: 25 1: 6 1: 13 10933 3 1: 10 1: 6 9: 20 10934 4 11: 25 1: 6 14: 20 10935 5 1: 16 7: 25 1: 7 10936 6 1: 10 1: 6 1: 8 10937 7 1: 16 7: 25 8: 20 10938 8 17: 25 7: 25 15: 20 10939Setting up quadratic distribution... 10940ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 10941PhiOnMesh: Number of (b)points on node 0 = 2520 10942PhiOnMesh: nlist on node 0 = 4865 10943 10944 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 10945 scf: 1 -465.772219 -465.775637 -465.775637 0.004555 -1.826341 0.016256 10946 scf: 2 -465.775609 -465.775635 -465.775635 0.000942 -1.816207 0.024843 10947 scf: 3 -465.775653 -465.775648 -465.775648 0.000519 -1.822314 0.001866 10948 scf: 4 -465.775649 -465.775649 -465.775649 0.000035 -1.822332 0.001152 10949 scf: 5 -465.775649 -465.775649 -465.775649 0.000060 -1.822332 0.000254 10950 10951SCF Convergence by DM+H criterion 10952max |DM_out - DM_in| : 0.0000598367 10953max |H_out - H_in| (eV) : 0.0002540916 10954SCF cycle converged after 5 iterations 10955 10956Using DM_out to compute the final energy and forces 10957No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 10958 10959siesta: E_KS(eV) = -465.7756 10960 10961siesta: Atomic forces (eV/Ang): 10962 1 -0.311369 -0.327878 -0.274382 10963 2 -0.834819 -0.145567 -0.257890 10964 3 1.111621 0.288112 0.305644 10965---------------------------------------- 10966 Tot -0.034567 -0.185333 -0.226628 10967---------------------------------------- 10968 Max 1.111621 10969 Res 0.524562 sqrt( Sum f_i^2 / 3N ) 10970---------------------------------------- 10971 Max 1.111621 constrained 10972 10973Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.75 -0.49 -0.25 0.19 1.66 1.32 10974(Free)E + p*V (eV/cell) -466.2028 10975Target enthalpy (eV/cell) -465.7756 10976 10977siesta: Stress tensor (static) (eV/Ang**3): 10978 0.003605 0.000843 0.001053 10979 0.000842 -0.000074 0.000290 10980 0.001052 0.000290 -0.000022 10981 10982siesta: Pressure (static): -1.87375275 kBar 10983 10984siesta: Stress tensor (total) (eV/Ang**3): 10985 0.003588 0.000823 0.001039 10986 0.000822 -0.000304 0.000120 10987 0.001038 0.000119 -0.000155 10988 10989siesta: Pressure (total): -1.67071771 kBar 10990 Anneal: Kinetic Energy= 5.5926314317243054E-003 10991 Anneal: Velocity scale factor = 0.99899949949937417 10992 Anneal: Cell scale factor = 1.0000004765334118 10993 10994siesta: Temp_ion = 293.761 K 10995 10996 ==================================== 10997 Begin MD step = 12 10998 ==================================== 10999 11000outcoor: Atomic coordinates (Ang): 11001 0.01169094 0.01097879 0.01180694 1 1 O 11002 0.65867898 0.74423497 0.03875679 2 2 H 11003 -0.86718695 0.24804067 -0.37115570 2 3 H 11004 11005outcell: Unit cell vectors (Ang): 11006 8.000736 0.000000 0.000000 11007 0.000000 7.999472 0.000000 11008 0.000000 0.000000 6.400783 11009 11010outcell: Cell vector modules (Ang) : 8.000736 7.999472 6.400783 11011outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11012outcell: Cell volume (Ang**3) : 409.6608 11013<dSpData1D:S at geom step 12 11014 <sparsity:sparsity for geom step 12 11015 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11016 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11017refcount: 1> 11018new_DM -- step: 12 11019Re-using DM from previous geometries... 11020Number of DMs in history: 1 11021 DM extrapolation coefficients: 110221 1.00000 11023New DM after history re-use: 11024<dSpData2D:SpM extrapolated using coords 11025 <sparsity:sparsity for geom step 12 11026 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11027 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11028refcount: 1> 11029No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11030New grid distribution: 1 11031 1 1: 25 1: 13 1: 5 11032 2 1: 25 1: 13 6: 10 11033 3 1: 25 1: 13 11: 15 11034 4 1: 25 1: 13 16: 20 11035 5 1: 25 14: 25 1: 5 11036 6 1: 25 14: 25 6: 10 11037 7 1: 25 14: 25 11: 15 11038 8 1: 25 14: 25 16: 20 11039 11040InitMesh: MESH = 50 x 50 x 40 = 100000 11041InitMesh: (bp) = 25 x 25 x 20 = 12500 11042InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11043ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11044New grid distribution: 2 11045 1 8: 25 6: 25 1: 7 11046 2 8: 25 1: 5 1: 6 11047 3 8: 25 1: 5 7: 20 11048 4 1: 7 1: 5 8: 20 11049 5 1: 7 6: 25 1: 7 11050 6 1: 7 1: 5 1: 7 11051 7 8: 25 6: 25 8: 20 11052 8 1: 7 6: 25 8: 20 11053New grid distribution: 3 11054 1 17: 25 7: 25 1: 14 11055 2 11: 25 1: 6 1: 13 11056 3 1: 10 1: 6 9: 20 11057 4 11: 25 1: 6 14: 20 11058 5 1: 16 7: 25 1: 7 11059 6 1: 10 1: 6 1: 8 11060 7 1: 16 7: 25 8: 20 11061 8 17: 25 7: 25 15: 20 11062Setting up quadratic distribution... 11063ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11064PhiOnMesh: Number of (b)points on node 0 = 2520 11065PhiOnMesh: nlist on node 0 = 4867 11066 11067 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11068 scf: 1 -465.767858 -465.774118 -465.774118 0.004409 -1.827172 0.019917 11069 scf: 2 -465.774071 -465.774111 -465.774111 0.001081 -1.815111 0.030462 11070 scf: 3 -465.774138 -465.774131 -465.774131 0.000610 -1.822493 0.001883 11071 scf: 4 -465.774131 -465.774131 -465.774131 0.000036 -1.822478 0.001161 11072 scf: 5 -465.774132 -465.774131 -465.774131 0.000062 -1.822424 0.000242 11073 11074SCF Convergence by DM+H criterion 11075max |DM_out - DM_in| : 0.0000623408 11076max |H_out - H_in| (eV) : 0.0002424642 11077SCF cycle converged after 5 iterations 11078 11079Using DM_out to compute the final energy and forces 11080No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11081 11082siesta: E_KS(eV) = -465.7741 11083 11084siesta: Atomic forces (eV/Ang): 11085 1 -0.362531 -0.390858 -0.274924 11086 2 -0.801445 -0.097532 -0.263640 11087 3 1.128285 0.298953 0.314323 11088---------------------------------------- 11089 Tot -0.035691 -0.189438 -0.224241 11090---------------------------------------- 11091 Max 1.128285 11092 Res 0.531488 sqrt( Sum f_i^2 / 3N ) 11093---------------------------------------- 11094 Max 1.128285 constrained 11095 11096Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.71 -0.61 -0.22 0.22 1.72 1.26 11097(Free)E + p*V (eV/cell) -466.1900 11098Target enthalpy (eV/cell) -465.7741 11099 11100siesta: Stress tensor (static) (eV/Ang**3): 11101 0.003586 0.000789 0.001078 11102 0.000789 -0.000162 0.000300 11103 0.001077 0.000300 -0.000010 11104 11105siesta: Pressure (static): -1.82321648 kBar 11106 11107siesta: Stress tensor (total) (eV/Ang**3): 11108 0.003564 0.000785 0.001076 11109 0.000784 -0.000383 0.000138 11110 0.001075 0.000137 -0.000135 11111 11112siesta: Pressure (total): -1.62664207 kBar 11113 Anneal: Kinetic Energy= 5.4585351583448342E-003 11114 Anneal: Velocity scale factor = 0.99899949949937417 11115 Anneal: Cell scale factor = 1.0000004129588145 11116 11117siesta: Temp_ion = 286.717 K 11118 11119 ==================================== 11120 Begin MD step = 13 11121 ==================================== 11122 11123outcoor: Atomic coordinates (Ang): 11124 0.01175755 0.01124214 0.01176189 1 1 O 11125 0.65638341 0.74447207 0.03877567 2 2 H 11126 -0.86669894 0.24246433 -0.37539064 2 3 H 11127 11128outcell: Unit cell vectors (Ang): 11129 8.000645 0.000000 0.000000 11130 0.000000 7.999481 0.000000 11131 0.000000 0.000000 6.400786 11132 11133outcell: Cell vector modules (Ang) : 8.000645 7.999481 6.400786 11134outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11135outcell: Cell volume (Ang**3) : 409.6568 11136<dSpData1D:S at geom step 13 11137 <sparsity:sparsity for geom step 13 11138 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11139 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11140refcount: 1> 11141new_DM -- step: 13 11142Re-using DM from previous geometries... 11143Number of DMs in history: 1 11144 DM extrapolation coefficients: 111451 1.00000 11146New DM after history re-use: 11147<dSpData2D:SpM extrapolated using coords 11148 <sparsity:sparsity for geom step 13 11149 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11150 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11151refcount: 1> 11152No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11153New grid distribution: 1 11154 1 1: 25 1: 13 1: 5 11155 2 1: 25 1: 13 6: 10 11156 3 1: 25 1: 13 11: 15 11157 4 1: 25 1: 13 16: 20 11158 5 1: 25 14: 25 1: 5 11159 6 1: 25 14: 25 6: 10 11160 7 1: 25 14: 25 11: 15 11161 8 1: 25 14: 25 16: 20 11162 11163InitMesh: MESH = 50 x 50 x 40 = 100000 11164InitMesh: (bp) = 25 x 25 x 20 = 12500 11165InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11166ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11167New grid distribution: 2 11168 1 8: 25 6: 25 1: 7 11169 2 8: 25 1: 5 1: 6 11170 3 8: 25 1: 5 7: 20 11171 4 1: 7 1: 5 8: 20 11172 5 1: 7 6: 25 1: 7 11173 6 1: 7 1: 5 1: 7 11174 7 8: 25 6: 25 8: 20 11175 8 1: 7 6: 25 8: 20 11176New grid distribution: 3 11177 1 17: 25 7: 25 1: 14 11178 2 11: 25 1: 6 1: 13 11179 3 1: 10 1: 6 9: 20 11180 4 11: 25 1: 6 14: 20 11181 5 1: 16 7: 25 1: 7 11182 6 1: 10 1: 6 1: 8 11183 7 1: 16 7: 25 8: 20 11184 8 17: 25 7: 25 15: 20 11185Setting up quadratic distribution... 11186ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11187PhiOnMesh: Number of (b)points on node 0 = 2520 11188PhiOnMesh: nlist on node 0 = 4863 11189 11190 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11191 scf: 1 -465.764267 -465.773269 -465.773269 0.004567 -1.827967 0.023444 11192 scf: 2 -465.773200 -465.773258 -465.773258 0.001214 -1.814059 0.035809 11193 scf: 3 -465.773294 -465.773284 -465.773284 0.000694 -1.822647 0.002070 11194 scf: 4 -465.773285 -465.773285 -465.773285 0.000038 -1.822608 0.001174 11195 scf: 5 -465.773285 -465.773285 -465.773285 0.000069 -1.822510 0.000266 11196 11197SCF Convergence by DM+H criterion 11198max |DM_out - DM_in| : 0.0000690358 11199max |H_out - H_in| (eV) : 0.0002657648 11200SCF cycle converged after 5 iterations 11201 11202Using DM_out to compute the final energy and forces 11203No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11204 11205siesta: E_KS(eV) = -465.7733 11206 11207siesta: Atomic forces (eV/Ang): 11208 1 -0.407790 -0.461877 -0.271371 11209 2 -0.759001 -0.042685 -0.267988 11210 3 1.129838 0.311500 0.317109 11211---------------------------------------- 11212 Tot -0.036953 -0.193063 -0.222250 11213---------------------------------------- 11214 Max 1.129838 11215 Res 0.535113 sqrt( Sum f_i^2 / 3N ) 11216---------------------------------------- 11217 Max 1.129838 constrained 11218 11219Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.59 -0.76 -0.19 0.25 1.76 1.18 11220(Free)E + p*V (eV/cell) -466.1685 11221Target enthalpy (eV/cell) -465.7733 11222 11223siesta: Stress tensor (static) (eV/Ang**3): 11224 0.003519 0.000728 0.001090 11225 0.000727 -0.000265 0.000310 11226 0.001089 0.000310 -0.000001 11227 11228siesta: Pressure (static): -1.73742177 kBar 11229 11230siesta: Stress tensor (total) (eV/Ang**3): 11231 0.003489 0.000739 0.001098 11232 0.000738 -0.000476 0.000156 11233 0.001097 0.000156 -0.000120 11234 11235siesta: Pressure (total): -1.54555887 kBar 11236 Anneal: Kinetic Energy= 5.3732180697215748E-003 11237 Anneal: Velocity scale factor = 0.99899949949937417 11238 Anneal: Cell scale factor = 1.0000003636640773 11239 11240siesta: Temp_ion = 282.236 K 11241 11242 ==================================== 11243 Begin MD step = 14 11244 ==================================== 11245 11246outcoor: Atomic coordinates (Ang): 11247 0.01181428 0.01149392 0.01171044 1 1 O 11248 0.65380499 0.74469274 0.03869295 2 2 H 11249 -0.86578393 0.23701725 -0.37949691 2 3 H 11250 11251outcell: Unit cell vectors (Ang): 11252 8.000556 0.000000 0.000000 11253 0.000000 7.999493 0.000000 11254 0.000000 0.000000 6.400788 11255 11256outcell: Cell vector modules (Ang) : 8.000556 7.999493 6.400788 11257outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11258outcell: Cell volume (Ang**3) : 409.6530 11259<dSpData1D:S at geom step 14 11260 <sparsity:sparsity for geom step 14 11261 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11262 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11263refcount: 1> 11264new_DM -- step: 14 11265Re-using DM from previous geometries... 11266Number of DMs in history: 1 11267 DM extrapolation coefficients: 112681 1.00000 11269New DM after history re-use: 11270<dSpData2D:SpM extrapolated using coords 11271 <sparsity:sparsity for geom step 14 11272 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11273 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11274refcount: 1> 11275No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11276New grid distribution: 1 11277 1 1: 25 1: 13 1: 5 11278 2 1: 25 1: 13 6: 10 11279 3 1: 25 1: 13 11: 15 11280 4 1: 25 1: 13 16: 20 11281 5 1: 25 14: 25 1: 5 11282 6 1: 25 14: 25 6: 10 11283 7 1: 25 14: 25 11: 15 11284 8 1: 25 14: 25 16: 20 11285 11286InitMesh: MESH = 50 x 50 x 40 = 100000 11287InitMesh: (bp) = 25 x 25 x 20 = 12500 11288InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11289ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11290New grid distribution: 2 11291 1 8: 25 6: 25 1: 7 11292 2 8: 25 1: 5 1: 6 11293 3 8: 25 1: 5 7: 20 11294 4 1: 7 1: 5 8: 20 11295 5 1: 7 6: 25 1: 7 11296 6 1: 7 1: 5 1: 7 11297 7 8: 25 6: 25 8: 20 11298 8 1: 7 6: 25 8: 20 11299New grid distribution: 3 11300 1 17: 25 7: 25 1: 14 11301 2 11: 25 1: 6 1: 13 11302 3 1: 10 1: 6 9: 20 11303 4 11: 25 1: 6 14: 20 11304 5 1: 16 7: 25 1: 7 11305 6 1: 10 1: 6 1: 8 11306 7 1: 16 7: 25 8: 20 11307 8 17: 25 7: 25 15: 20 11308Setting up quadratic distribution... 11309ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11310PhiOnMesh: Number of (b)points on node 0 = 2520 11311PhiOnMesh: nlist on node 0 = 4858 11312 11313 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11314 scf: 1 -465.761439 -465.773036 -465.773036 0.004987 -1.828658 0.026748 11315 scf: 2 -465.772944 -465.773019 -465.773019 0.001334 -1.813043 0.040734 11316 scf: 3 -465.773066 -465.773054 -465.773054 0.000769 -1.822735 0.002226 11317 scf: 4 -465.773054 -465.773054 -465.773054 0.000042 -1.822678 0.001252 11318 scf: 5 -465.773055 -465.773054 -465.773054 0.000078 -1.822543 0.000299 11319 11320SCF Convergence by DM+H criterion 11321max |DM_out - DM_in| : 0.0000777201 11322max |H_out - H_in| (eV) : 0.0002991219 11323SCF cycle converged after 5 iterations 11324 11325Using DM_out to compute the final energy and forces 11326No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11327 11328siesta: E_KS(eV) = -465.7731 11329 11330siesta: Atomic forces (eV/Ang): 11331 1 -0.444667 -0.540113 -0.261898 11332 2 -0.709080 0.017887 -0.271177 11333 3 1.115896 0.325521 0.313742 11334---------------------------------------- 11335 Tot -0.037850 -0.196704 -0.219333 11336---------------------------------------- 11337 Max 1.115896 11338 Res 0.535860 sqrt( Sum f_i^2 / 3N ) 11339---------------------------------------- 11340 Max 1.115896 constrained 11341 11342Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.39 -0.93 -0.18 0.28 1.76 1.10 11343(Free)E + p*V (eV/cell) -466.1381 11344Target enthalpy (eV/cell) -465.7731 11345 11346siesta: Stress tensor (static) (eV/Ang**3): 11347 0.003405 0.000661 0.001084 11348 0.000661 -0.000378 0.000322 11349 0.001083 0.000322 -0.000001 11350 11351siesta: Pressure (static): -1.61660857 kBar 11352 11353siesta: Stress tensor (total) (eV/Ang**3): 11354 0.003364 0.000688 0.001103 11355 0.000687 -0.000579 0.000177 11356 0.001102 0.000177 -0.000112 11357 11358siesta: Pressure (total): -1.42774282 kBar 11359 Anneal: Kinetic Energy= 5.3335231294024520E-003 11360 Anneal: Velocity scale factor = 0.99899949949937417 11361 Anneal: Cell scale factor = 1.0000003404106224 11362 11363siesta: Temp_ion = 280.151 K 11364 11365 ==================================== 11366 Begin MD step = 15 11367 ==================================== 11368 11369outcoor: Atomic coordinates (Ang): 11370 0.01186026 0.01173228 0.01165282 1 1 O 11371 0.65096331 0.74492000 0.03850763 2 2 H 11372 -0.86444820 0.23170451 -0.38347606 2 3 H 11373 11374outcell: Unit cell vectors (Ang): 11375 8.000470 0.000000 0.000000 11376 0.000000 7.999508 0.000000 11377 0.000000 0.000000 6.400791 11378 11379outcell: Cell vector modules (Ang) : 8.000470 7.999508 6.400791 11380outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11381outcell: Cell volume (Ang**3) : 409.6495 11382<dSpData1D:S at geom step 15 11383 <sparsity:sparsity for geom step 15 11384 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11385 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11386refcount: 1> 11387new_DM -- step: 15 11388Re-using DM from previous geometries... 11389Number of DMs in history: 1 11390 DM extrapolation coefficients: 113911 1.00000 11392New DM after history re-use: 11393<dSpData2D:SpM extrapolated using coords 11394 <sparsity:sparsity for geom step 15 11395 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11396 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11397refcount: 1> 11398No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11399New grid distribution: 1 11400 1 1: 25 1: 13 1: 5 11401 2 1: 25 1: 13 6: 10 11402 3 1: 25 1: 13 11: 15 11403 4 1: 25 1: 13 16: 20 11404 5 1: 25 14: 25 1: 5 11405 6 1: 25 14: 25 6: 10 11406 7 1: 25 14: 25 11: 15 11407 8 1: 25 14: 25 16: 20 11408 11409InitMesh: MESH = 50 x 50 x 40 = 100000 11410InitMesh: (bp) = 25 x 25 x 20 = 12500 11411InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11412ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11413New grid distribution: 2 11414 1 8: 25 6: 25 1: 7 11415 2 8: 25 1: 5 1: 6 11416 3 8: 25 1: 5 7: 20 11417 4 1: 7 1: 5 8: 20 11418 5 1: 7 6: 25 1: 7 11419 6 1: 7 1: 5 1: 7 11420 7 8: 25 6: 25 8: 20 11421 8 1: 7 6: 25 8: 20 11422New grid distribution: 3 11423 1 17: 25 7: 25 1: 14 11424 2 11: 25 1: 6 1: 13 11425 3 1: 10 1: 6 9: 20 11426 4 11: 25 1: 6 14: 20 11427 5 1: 16 7: 25 1: 7 11428 6 1: 10 1: 6 1: 8 11429 7 1: 16 7: 25 8: 20 11430 8 17: 25 7: 25 15: 20 11431Setting up quadratic distribution... 11432ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11433PhiOnMesh: Number of (b)points on node 0 = 2520 11434PhiOnMesh: nlist on node 0 = 4840 11435 11436 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11437 scf: 1 -465.759353 -465.773354 -465.773354 0.005378 -1.829213 0.029750 11438 scf: 2 -465.773239 -465.773331 -465.773331 0.001440 -1.812071 0.045169 11439 scf: 3 -465.773389 -465.773374 -465.773374 0.000834 -1.822740 0.002362 11440 scf: 4 -465.773375 -465.773375 -465.773375 0.000046 -1.822670 0.001333 11441 scf: 5 -465.773375 -465.773375 -465.773375 0.000085 -1.822507 0.000337 11442 11443SCF Convergence by DM+H criterion 11444max |DM_out - DM_in| : 0.0000849380 11445max |H_out - H_in| (eV) : 0.0003369698 11446SCF cycle converged after 5 iterations 11447 11448Using DM_out to compute the final energy and forces 11449No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11450 11451siesta: E_KS(eV) = -465.7734 11452 11453siesta: Atomic forces (eV/Ang): 11454 1 -0.473166 -0.624557 -0.247158 11455 2 -0.652143 0.083566 -0.273073 11456 3 1.086595 0.340825 0.304080 11457---------------------------------------- 11458 Tot -0.038714 -0.200167 -0.216151 11459---------------------------------------- 11460 Max 1.086595 11461 Res 0.534499 sqrt( Sum f_i^2 / 3N ) 11462---------------------------------------- 11463 Max 1.086595 constrained 11464 11465Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 5.11 -1.11 -0.18 0.32 1.74 1.01 11466(Free)E + p*V (eV/cell) -466.0996 11467Target enthalpy (eV/cell) -465.7734 11468 11469siesta: Stress tensor (static) (eV/Ang**3): 11470 0.003245 0.000590 0.001063 11471 0.000590 -0.000499 0.000336 11472 0.001062 0.000336 -0.000006 11473 11474siesta: Pressure (static): -1.46324986 kBar 11475 11476siesta: Stress tensor (total) (eV/Ang**3): 11477 0.003191 0.000631 0.001090 11478 0.000630 -0.000691 0.000199 11479 0.001089 0.000198 -0.000111 11480 11481siesta: Pressure (total): -1.27577786 kBar 11482 Anneal: Kinetic Energy= 5.3343491315246874E-003 11483 Anneal: Velocity scale factor = 0.99899949949937417 11484 Anneal: Cell scale factor = 1.0000003383692107 11485 11486siesta: Temp_ion = 280.194 K 11487 11488 ==================================== 11489 Begin MD step = 16 11490 ==================================== 11491 11492outcoor: Atomic coordinates (Ang): 11493 0.01189483 0.01195522 0.01158941 1 1 O 11494 0.64788057 0.74517874 0.03821918 2 2 H 11495 -0.86270383 0.22653163 -0.38733200 2 3 H 11496 11497outcell: Unit cell vectors (Ang): 11498 8.000389 0.000000 0.000000 11499 0.000000 7.999526 0.000000 11500 0.000000 0.000000 6.400793 11501 11502outcell: Cell vector modules (Ang) : 8.000389 7.999526 6.400793 11503outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11504outcell: Cell volume (Ang**3) : 409.6464 11505<dSpData1D:S at geom step 16 11506 <sparsity:sparsity for geom step 16 11507 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11508 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11509refcount: 1> 11510new_DM -- step: 16 11511Re-using DM from previous geometries... 11512Number of DMs in history: 1 11513 DM extrapolation coefficients: 115141 1.00000 11515New DM after history re-use: 11516<dSpData2D:SpM extrapolated using coords 11517 <sparsity:sparsity for geom step 16 11518 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11519 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11520refcount: 1> 11521No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11522New grid distribution: 1 11523 1 1: 25 1: 13 1: 5 11524 2 1: 25 1: 13 6: 10 11525 3 1: 25 1: 13 11: 15 11526 4 1: 25 1: 13 16: 20 11527 5 1: 25 14: 25 1: 5 11528 6 1: 25 14: 25 6: 10 11529 7 1: 25 14: 25 11: 15 11530 8 1: 25 14: 25 16: 20 11531 11532InitMesh: MESH = 50 x 50 x 40 = 100000 11533InitMesh: (bp) = 25 x 25 x 20 = 12500 11534InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11535ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11536New grid distribution: 2 11537 1 8: 25 6: 25 1: 7 11538 2 8: 25 1: 5 1: 6 11539 3 8: 25 1: 5 7: 20 11540 4 1: 7 1: 5 8: 20 11541 5 1: 7 6: 25 1: 7 11542 6 1: 7 1: 5 1: 7 11543 7 8: 25 6: 25 8: 20 11544 8 1: 7 6: 25 8: 20 11545New grid distribution: 3 11546 1 17: 25 7: 25 1: 14 11547 2 11: 25 1: 6 1: 13 11548 3 1: 10 1: 6 9: 20 11549 4 11: 25 1: 6 14: 20 11550 5 1: 16 7: 25 1: 7 11551 6 1: 10 1: 6 1: 8 11552 7 1: 16 7: 25 8: 20 11553 8 17: 25 7: 25 15: 20 11554Setting up quadratic distribution... 11555ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11556PhiOnMesh: Number of (b)points on node 0 = 2520 11557PhiOnMesh: nlist on node 0 = 4835 11558 11559 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11560 scf: 1 -465.757969 -465.774137 -465.774137 0.005732 -1.829621 0.032378 11561 scf: 2 -465.773994 -465.774103 -465.774103 0.001529 -1.811182 0.048940 11562 scf: 3 -465.774177 -465.774159 -465.774159 0.000887 -1.822673 0.002485 11563 scf: 4 -465.774160 -465.774160 -465.774160 0.000049 -1.822594 0.001404 11564 scf: 5 -465.774160 -465.774160 -465.774160 0.000091 -1.822409 0.000392 11565 11566SCF Convergence by DM+H criterion 11567max |DM_out - DM_in| : 0.0000906908 11568max |H_out - H_in| (eV) : 0.0003923349 11569SCF cycle converged after 5 iterations 11570 11571Using DM_out to compute the final energy and forces 11572No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11573 11574siesta: E_KS(eV) = -465.7742 11575 11576siesta: Atomic forces (eV/Ang): 11577 1 -0.492499 -0.713799 -0.226868 11578 2 -0.589523 0.153302 -0.273766 11579 3 1.042381 0.357170 0.287954 11580---------------------------------------- 11581 Tot -0.039641 -0.203328 -0.212679 11582---------------------------------------- 11583 Max 1.042381 11584 Res 0.531932 sqrt( Sum f_i^2 / 3N ) 11585---------------------------------------- 11586 Max 1.042381 constrained 11587 11588Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.77 -1.30 -0.19 0.35 1.70 0.91 11589(Free)E + p*V (eV/cell) -466.0537 11590Target enthalpy (eV/cell) -465.7742 11591 11592siesta: Stress tensor (static) (eV/Ang**3): 11593 0.003046 0.000516 0.001026 11594 0.000515 -0.000629 0.000350 11595 0.001025 0.000350 -0.000019 11596 11597siesta: Pressure (static): -1.28070562 kBar 11598 11599siesta: Stress tensor (total) (eV/Ang**3): 11600 0.002975 0.000571 0.001060 11601 0.000570 -0.000811 0.000221 11602 0.001059 0.000221 -0.000118 11603 11604siesta: Pressure (total): -1.09320324 kBar 11605 Anneal: Kinetic Energy= 5.3690119028212352E-003 11606 Anneal: Velocity scale factor = 0.99899949949937417 11607 Anneal: Cell scale factor = 1.0000003612658850 11608 11609siesta: Temp_ion = 282.015 K 11610 11611 ==================================== 11612 Begin MD step = 17 11613 ==================================== 11614 11615outcoor: Atomic coordinates (Ang): 11616 0.01191755 0.01216065 0.01152069 1 1 O 11617 0.64458108 0.74549535 0.03782755 2 2 H 11618 -0.86056852 0.22150452 -0.39107111 2 3 H 11619 11620outcell: Unit cell vectors (Ang): 11621 8.000313 0.000000 0.000000 11622 0.000000 7.999546 0.000000 11623 0.000000 0.000000 6.400795 11624 11625outcell: Cell vector modules (Ang) : 8.000313 7.999546 6.400795 11626outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11627outcell: Cell volume (Ang**3) : 409.6437 11628<dSpData1D:S at geom step 17 11629 <sparsity:sparsity for geom step 17 11630 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11631 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11632refcount: 1> 11633new_DM -- step: 17 11634Re-using DM from previous geometries... 11635Number of DMs in history: 1 11636 DM extrapolation coefficients: 116371 1.00000 11638New DM after history re-use: 11639<dSpData2D:SpM extrapolated using coords 11640 <sparsity:sparsity for geom step 17 11641 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11642 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11643refcount: 1> 11644No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11645New grid distribution: 1 11646 1 1: 25 1: 13 1: 5 11647 2 1: 25 1: 13 6: 10 11648 3 1: 25 1: 13 11: 15 11649 4 1: 25 1: 13 16: 20 11650 5 1: 25 14: 25 1: 5 11651 6 1: 25 14: 25 6: 10 11652 7 1: 25 14: 25 11: 15 11653 8 1: 25 14: 25 16: 20 11654 11655InitMesh: MESH = 50 x 50 x 40 = 100000 11656InitMesh: (bp) = 25 x 25 x 20 = 12500 11657InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11658ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11659New grid distribution: 2 11660 1 8: 25 6: 25 1: 7 11661 2 8: 25 1: 5 1: 6 11662 3 8: 25 1: 5 7: 20 11663 4 1: 7 1: 5 8: 20 11664 5 1: 7 6: 25 1: 7 11665 6 1: 7 1: 5 1: 7 11666 7 8: 25 6: 25 8: 20 11667 8 1: 7 6: 25 8: 20 11668New grid distribution: 3 11669 1 17: 25 7: 25 1: 14 11670 2 11: 25 1: 6 1: 13 11671 3 1: 10 1: 6 9: 20 11672 4 11: 25 1: 6 14: 20 11673 5 1: 16 7: 25 1: 7 11674 6 1: 10 1: 6 1: 8 11675 7 1: 16 7: 25 8: 20 11676 8 17: 25 7: 25 15: 20 11677Setting up quadratic distribution... 11678ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11679PhiOnMesh: Number of (b)points on node 0 = 2520 11680PhiOnMesh: nlist on node 0 = 4837 11681 11682 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11683 scf: 1 -465.757215 -465.775275 -465.775275 0.006044 -1.829885 0.034560 11684 scf: 2 -465.775120 -465.775244 -465.775244 0.001598 -1.810421 0.051935 11685 scf: 3 -465.775321 -465.775300 -465.775300 0.000927 -1.822554 0.002598 11686 scf: 4 -465.775301 -465.775301 -465.775301 0.000051 -1.822470 0.001467 11687 scf: 5 -465.775301 -465.775301 -465.775301 0.000095 -1.822272 0.000466 11688 11689SCF Convergence by DM+H criterion 11690max |DM_out - DM_in| : 0.0000949693 11691max |H_out - H_in| (eV) : 0.0004662715 11692SCF cycle converged after 5 iterations 11693 11694Using DM_out to compute the final energy and forces 11695No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11696 11697siesta: E_KS(eV) = -465.7753 11698 11699siesta: Atomic forces (eV/Ang): 11700 1 -0.501702 -0.806504 -0.201307 11701 2 -0.522599 0.225836 -0.273415 11702 3 0.983098 0.374271 0.265109 11703---------------------------------------- 11704 Tot -0.041203 -0.206397 -0.209612 11705---------------------------------------- 11706 Max 0.983098 11707 Res 0.528981 sqrt( Sum f_i^2 / 3N ) 11708---------------------------------------- 11709 Max 0.983098 constrained 11710 11711Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 4.36 -1.50 -0.21 0.39 1.62 0.81 11712(Free)E + p*V (eV/cell) -466.0009 11713Target enthalpy (eV/cell) -465.7753 11714 11715siesta: Stress tensor (static) (eV/Ang**3): 11716 0.002808 0.000439 0.000973 11717 0.000438 -0.000764 0.000366 11718 0.000972 0.000366 -0.000038 11719 11720siesta: Pressure (static): -1.07106247 kBar 11721 11722siesta: Stress tensor (total) (eV/Ang**3): 11723 0.002719 0.000507 0.001013 11724 0.000506 -0.000935 0.000244 11725 0.001012 0.000244 -0.000132 11726 11727siesta: Pressure (total): -0.88234054 kBar 11728 Anneal: Kinetic Energy= 5.4298060494753549E-003 11729 Anneal: Velocity scale factor = 0.99899949949937417 11730 Anneal: Cell scale factor = 1.0000004082832565 11731 11732siesta: Temp_ion = 285.208 K 11733 11734 ==================================== 11735 Begin MD step = 18 11736 ==================================== 11737 11738outcoor: Atomic coordinates (Ang): 11739 0.01192824 0.01234638 0.01144730 1 1 O 11740 0.64109071 0.74589723 0.03733309 2 2 H 11741 -0.85806564 0.21662938 -0.39470229 2 3 H 11742 11743outcell: Unit cell vectors (Ang): 11744 8.000244 0.000000 0.000000 11745 0.000000 7.999570 0.000000 11746 0.000000 0.000000 6.400798 11747 11748outcell: Cell vector modules (Ang) : 8.000244 7.999570 6.400798 11749outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11750outcell: Cell volume (Ang**3) : 409.6415 11751<dSpData1D:S at geom step 18 11752 <sparsity:sparsity for geom step 18 11753 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11754 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11755refcount: 1> 11756new_DM -- step: 18 11757Re-using DM from previous geometries... 11758Number of DMs in history: 1 11759 DM extrapolation coefficients: 117601 1.00000 11761New DM after history re-use: 11762<dSpData2D:SpM extrapolated using coords 11763 <sparsity:sparsity for geom step 18 11764 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11765 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11766refcount: 1> 11767No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11768New grid distribution: 1 11769 1 1: 25 1: 13 1: 5 11770 2 1: 25 1: 13 6: 10 11771 3 1: 25 1: 13 11: 15 11772 4 1: 25 1: 13 16: 20 11773 5 1: 25 14: 25 1: 5 11774 6 1: 25 14: 25 6: 10 11775 7 1: 25 14: 25 11: 15 11776 8 1: 25 14: 25 16: 20 11777 11778InitMesh: MESH = 50 x 50 x 40 = 100000 11779InitMesh: (bp) = 25 x 25 x 20 = 12500 11780InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11781ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11782New grid distribution: 2 11783 1 8: 25 6: 25 1: 7 11784 2 8: 25 1: 5 1: 6 11785 3 8: 25 1: 5 7: 20 11786 4 1: 7 1: 5 8: 20 11787 5 1: 7 6: 25 1: 7 11788 6 1: 7 1: 5 1: 7 11789 7 8: 25 6: 25 8: 20 11790 8 1: 7 6: 25 8: 20 11791New grid distribution: 3 11792 1 17: 25 7: 25 1: 14 11793 2 11: 25 1: 6 1: 13 11794 3 1: 10 1: 6 9: 20 11795 4 11: 25 1: 6 14: 20 11796 5 1: 16 7: 25 1: 7 11797 6 1: 10 1: 6 1: 8 11798 7 1: 16 7: 25 8: 20 11799 8 17: 25 7: 25 15: 20 11800Setting up quadratic distribution... 11801ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11802PhiOnMesh: Number of (b)points on node 0 = 2520 11803PhiOnMesh: nlist on node 0 = 4836 11804 11805 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11806 scf: 1 -465.757019 -465.776659 -465.776659 0.006308 -1.830026 0.036241 11807 scf: 2 -465.776491 -465.776625 -465.776625 0.001644 -1.809846 0.054068 11808 scf: 3 -465.776709 -465.776687 -465.776687 0.000952 -1.822419 0.002699 11809 scf: 4 -465.776688 -465.776687 -465.776687 0.000053 -1.822334 0.001524 11810 scf: 5 -465.776688 -465.776688 -465.776688 0.000098 -1.822129 0.000539 11811 11812SCF Convergence by DM+H criterion 11813max |DM_out - DM_in| : 0.0000977731 11814max |H_out - H_in| (eV) : 0.0005385160 11815SCF cycle converged after 5 iterations 11816 11817Using DM_out to compute the final energy and forces 11818No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11819 11820siesta: E_KS(eV) = -465.7767 11821 11822siesta: Atomic forces (eV/Ang): 11823 1 -0.499605 -0.901222 -0.169936 11824 2 -0.452264 0.300155 -0.272011 11825 3 0.909605 0.391947 0.235691 11826---------------------------------------- 11827 Tot -0.042264 -0.209120 -0.206256 11828---------------------------------------- 11829 Max 0.909605 11830 Res 0.526610 sqrt( Sum f_i^2 / 3N ) 11831---------------------------------------- 11832 Max 0.909605 constrained 11833 11834Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.88 -1.70 -0.25 0.43 1.52 0.71 11835(Free)E + p*V (eV/cell) -465.9416 11836Target enthalpy (eV/cell) -465.7767 11837 11838siesta: Stress tensor (static) (eV/Ang**3): 11839 0.002532 0.000361 0.000903 11840 0.000361 -0.000902 0.000383 11841 0.000902 0.000382 -0.000065 11842 11843siesta: Pressure (static): -0.83579367 kBar 11844 11845siesta: Stress tensor (total) (eV/Ang**3): 11846 0.002424 0.000442 0.000948 11847 0.000441 -0.001063 0.000268 11848 0.000947 0.000268 -0.000153 11849 11850siesta: Pressure (total): -0.64493385 kBar 11851 Anneal: Kinetic Energy= 5.5084063786457688E-003 11852 Anneal: Velocity scale factor = 0.99899949949937417 11853 Anneal: Cell scale factor = 1.0000004798590068 11854 11855siesta: Temp_ion = 289.337 K 11856 11857 ==================================== 11858 Begin MD step = 19 11859 ==================================== 11860 11861outcoor: Atomic coordinates (Ang): 11862 0.01192697 0.01251018 0.01136999 1 1 O 11863 0.63743658 0.74641237 0.03673654 2 2 H 11864 -0.85522388 0.21191260 -0.39823690 2 3 H 11865 11866outcell: Unit cell vectors (Ang): 11867 8.000182 0.000000 0.000000 11868 0.000000 7.999597 0.000000 11869 0.000000 0.000000 6.400801 11870 11871outcell: Cell vector modules (Ang) : 8.000182 7.999597 6.400801 11872outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11873outcell: Cell volume (Ang**3) : 409.6399 11874<dSpData1D:S at geom step 19 11875 <sparsity:sparsity for geom step 19 11876 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 11877 <dData1D:(new from dSpData1D) n=69, refcount: 1> 11878refcount: 1> 11879new_DM -- step: 19 11880Re-using DM from previous geometries... 11881Number of DMs in history: 1 11882 DM extrapolation coefficients: 118831 1.00000 11884New DM after history re-use: 11885<dSpData2D:SpM extrapolated using coords 11886 <sparsity:sparsity for geom step 19 11887 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 11888 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 11889refcount: 1> 11890No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11891New grid distribution: 1 11892 1 1: 25 1: 13 1: 5 11893 2 1: 25 1: 13 6: 10 11894 3 1: 25 1: 13 11: 15 11895 4 1: 25 1: 13 16: 20 11896 5 1: 25 14: 25 1: 5 11897 6 1: 25 14: 25 6: 10 11898 7 1: 25 14: 25 11: 15 11899 8 1: 25 14: 25 16: 20 11900 11901InitMesh: MESH = 50 x 50 x 40 = 100000 11902InitMesh: (bp) = 25 x 25 x 20 = 12500 11903InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 11904ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 11905New grid distribution: 2 11906 1 8: 25 6: 25 1: 7 11907 2 8: 25 1: 5 1: 6 11908 3 8: 25 1: 5 7: 20 11909 4 1: 7 1: 5 8: 20 11910 5 1: 7 6: 25 1: 7 11911 6 1: 7 1: 5 1: 7 11912 7 8: 25 6: 25 8: 20 11913 8 1: 7 6: 25 8: 20 11914New grid distribution: 3 11915 1 17: 25 7: 25 1: 14 11916 2 11: 25 1: 6 1: 13 11917 3 1: 10 1: 6 9: 20 11918 4 11: 25 1: 6 14: 20 11919 5 1: 16 7: 25 1: 7 11920 6 1: 10 1: 6 1: 8 11921 7 1: 16 7: 25 8: 20 11922 8 17: 25 7: 25 15: 20 11923Setting up quadratic distribution... 11924ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 11925PhiOnMesh: Number of (b)points on node 0 = 2520 11926PhiOnMesh: nlist on node 0 = 4824 11927 11928 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 11929 scf: 1 -465.757295 -465.778167 -465.778167 0.006513 -1.830069 0.037360 11930 scf: 2 -465.777992 -465.778132 -465.778132 0.001667 -1.809519 0.055252 11931 scf: 3 -465.778220 -465.778197 -465.778197 0.000963 -1.822309 0.002787 11932 scf: 4 -465.778198 -465.778198 -465.778198 0.000054 -1.822227 0.001618 11933 scf: 5 -465.778198 -465.778198 -465.778198 0.000099 -1.822023 0.000607 11934 11935SCF Convergence by DM+H criterion 11936max |DM_out - DM_in| : 0.0000991170 11937max |H_out - H_in| (eV) : 0.0006065476 11938SCF cycle converged after 5 iterations 11939 11940Using DM_out to compute the final energy and forces 11941No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 11942 11943siesta: E_KS(eV) = -465.7782 11944 11945siesta: Atomic forces (eV/Ang): 11946 1 -0.486285 -0.995942 -0.133115 11947 2 -0.380202 0.374744 -0.269533 11948 3 0.822381 0.409938 0.199721 11949---------------------------------------- 11950 Tot -0.044105 -0.211260 -0.202928 11951---------------------------------------- 11952 Max 0.995942 11953 Res 0.525777 sqrt( Sum f_i^2 / 3N ) 11954---------------------------------------- 11955 Max 0.995942 constrained 11956 11957Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 3.36 -1.91 -0.29 0.47 1.39 0.60 11958(Free)E + p*V (eV/cell) -465.8770 11959Target enthalpy (eV/cell) -465.7782 11960 11961siesta: Stress tensor (static) (eV/Ang**3): 11962 0.002225 0.000284 0.000819 11963 0.000283 -0.001041 0.000399 11964 0.000817 0.000399 -0.000099 11965 11966siesta: Pressure (static): -0.58006407 kBar 11967 11968siesta: Stress tensor (total) (eV/Ang**3): 11969 0.002099 0.000376 0.000867 11970 0.000375 -0.001192 0.000292 11971 0.000866 0.000292 -0.000183 11972 11973siesta: Pressure (total): -0.38644067 kBar 11974 Anneal: Kinetic Energy= 5.5964268631790480E-003 11975 Anneal: Velocity scale factor = 0.99899949949937417 11976 Anneal: Cell scale factor = 1.0000005780118013 11977 11978siesta: Temp_ion = 293.960 K 11979 11980 ==================================== 11981 Begin MD step = 20 11982 ==================================== 11983 11984outcoor: Atomic coordinates (Ang): 11985 0.01191407 0.01264983 0.01128966 1 1 O 11986 0.63364638 0.74706881 0.03603902 2 2 H 11987 -0.85207705 0.20736068 -0.40168880 2 3 H 11988 11989outcell: Unit cell vectors (Ang): 11990 8.000129 0.000000 0.000000 11991 0.000000 7.999627 0.000000 11992 0.000000 0.000000 6.400804 11993 11994outcell: Cell vector modules (Ang) : 8.000129 7.999627 6.400804 11995outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 11996outcell: Cell volume (Ang**3) : 409.6390 11997<dSpData1D:S at geom step 20 11998 <sparsity:sparsity for geom step 20 11999 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 12000 <dData1D:(new from dSpData1D) n=69, refcount: 1> 12001refcount: 1> 12002new_DM -- step: 20 12003Re-using DM from previous geometries... 12004Number of DMs in history: 1 12005 DM extrapolation coefficients: 120061 1.00000 12007New DM after history re-use: 12008<dSpData2D:SpM extrapolated using coords 12009 <sparsity:sparsity for geom step 20 12010 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 12011 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 12012refcount: 1> 12013No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 12014New grid distribution: 1 12015 1 1: 25 1: 13 1: 5 12016 2 1: 25 1: 13 6: 10 12017 3 1: 25 1: 13 11: 15 12018 4 1: 25 1: 13 16: 20 12019 5 1: 25 14: 25 1: 5 12020 6 1: 25 14: 25 6: 10 12021 7 1: 25 14: 25 11: 15 12022 8 1: 25 14: 25 16: 20 12023 12024InitMesh: MESH = 50 x 50 x 40 = 100000 12025InitMesh: (bp) = 25 x 25 x 20 = 12500 12026InitMesh: Mesh cutoff (required, used) = 100.000 107.933 Ry 12027ExtMesh (bp) on 0 = 57 x 45 x 37 = 94905 12028New grid distribution: 2 12029 1 8: 25 6: 25 1: 7 12030 2 8: 25 1: 5 1: 6 12031 3 8: 25 1: 5 7: 20 12032 4 1: 7 1: 5 8: 20 12033 5 1: 7 6: 25 1: 7 12034 6 1: 7 1: 5 1: 7 12035 7 8: 25 6: 25 8: 20 12036 8 1: 7 6: 25 8: 20 12037New grid distribution: 3 12038 1 17: 25 7: 25 1: 14 12039 2 11: 25 1: 6 1: 13 12040 3 1: 10 1: 6 9: 20 12041 4 11: 25 1: 6 14: 20 12042 5 1: 16 7: 25 1: 7 12043 6 1: 10 1: 6 1: 8 12044 7 1: 16 7: 25 8: 20 12045 8 17: 25 7: 25 15: 20 12046Setting up quadratic distribution... 12047ExtMesh (bp) on 0 = 50 x 52 x 39 = 101400 12048PhiOnMesh: Number of (b)points on node 0 = 2520 12049PhiOnMesh: nlist on node 0 = 4810 12050 12051 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 12052 scf: 1 -465.757973 -465.779701 -465.779701 0.006659 -1.830045 0.037871 12053 scf: 2 -465.779525 -465.779667 -465.779667 0.001664 -1.809501 0.055421 12054 scf: 3 -465.779756 -465.779733 -465.779733 0.000958 -1.822266 0.002860 12055 scf: 4 -465.779734 -465.779733 -465.779733 0.000055 -1.822192 0.001691 12056 scf: 5 -465.779734 -465.779734 -465.779734 0.000099 -1.821996 0.000668 12057 12058SCF Convergence by DM+H criterion 12059max |DM_out - DM_in| : 0.0000990433 12060max |H_out - H_in| (eV) : 0.0006679914 12061SCF cycle converged after 5 iterations 12062 12063Using DM_out to compute the final energy and forces 12064No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 12065 12066siesta: E_KS(eV) = -465.7797 12067 12068siesta: Atomic forces (eV/Ang): 12069 1 -0.460830 -1.088955 -0.090875 12070 2 -0.308493 0.447777 -0.266355 12071 3 0.722587 0.427972 0.157451 12072---------------------------------------- 12073 Tot -0.046736 -0.213205 -0.199779 12074---------------------------------------- 12075 Max 1.088955 12076 Res 0.527378 sqrt( Sum f_i^2 / 3N ) 12077---------------------------------------- 12078 Max 1.088955 constrained 12079 12080Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): 2.80 -2.11 -0.35 0.51 1.23 0.50 12081(Free)E + p*V (eV/cell) -465.8087 12082Target enthalpy (eV/cell) -465.7797 12083 12084siesta: Stress tensor (static) (eV/Ang**3): 12085 0.001896 0.000211 0.000720 12086 0.000210 -0.001176 0.000417 12087 0.000719 0.000417 -0.000139 12088 12089siesta: Pressure (static): -0.30999160 kBar 12090 12091siesta: Stress tensor (total) (eV/Ang**3): 12092 0.001751 0.000313 0.000772 12093 0.000312 -0.001318 0.000317 12094 0.000770 0.000317 -0.000221 12095 12096siesta: Pressure (total): -0.11327374 kBar 12097 Anneal: Kinetic Energy= 5.6861378269110543E-003 12098 Anneal: Velocity scale factor = 0.99899949949937417 12099 Anneal: Cell scale factor = 1.0000007010597867 12100 12101siesta: Temp_ion = 298.672 K 12102 12103siesta: Program's energy decomposition (eV): 12104siesta: Ebs = -102.844686 12105siesta: Eions = 815.854478 12106siesta: Ena = 175.101682 12107siesta: Ekin = 353.212329 12108siesta: Enl = -63.162096 12109siesta: Eso = 0.000000 12110siesta: Edftu = 0.000000 12111siesta: DEna = -2.960403 12112siesta: DUscf = 0.781416 12113siesta: DUext = 0.000000 12114siesta: Exc = -112.898183 12115siesta: eta*DQ = 0.000000 12116siesta: Emadel = 0.000000 12117siesta: Emeta = 0.000000 12118siesta: Emolmec = 0.000000 12119siesta: Ekinion = 0.077210 12120siesta: Eharris = -465.702524 12121siesta: Etot = -465.702524 12122siesta: FreeEng = -465.702524 12123 12124siesta: Final energy (eV): 12125siesta: Band Struct. = -102.844686 12126siesta: Kinetic = 353.212329 12127siesta: Hartree = 415.266561 12128siesta: Edftu = 0.000000 12129siesta: Eso = 0.000000 12130siesta: Ext. field = 0.000000 12131siesta: Exch.-corr. = -112.898183 12132siesta: Ion-electron = -1138.667460 12133siesta: Ion-ion = 17.307020 12134siesta: Ekinion = 0.077210 12135siesta: Total = -465.702524 12136siesta: Fermi = -1.821996 12137 12138siesta: Atomic forces (eV/Ang): 12139siesta: 1 -0.460830 -1.088955 -0.090875 12140siesta: 2 -0.308493 0.447777 -0.266355 12141siesta: 3 0.722587 0.427972 0.157451 12142siesta: ---------------------------------------- 12143siesta: Tot -0.046736 -0.213205 -0.199779 12144 12145siesta: Stress tensor (static) (eV/Ang**3): 12146siesta: 0.001896 0.000211 0.000720 12147siesta: 0.000210 -0.001176 0.000417 12148siesta: 0.000719 0.000417 -0.000139 12149 12150siesta: Cell volume = 409.638999 Ang**3 12151 12152siesta: Pressure (static): 12153siesta: Solid Molecule Units 12154siesta: -0.00000211 0.00000178 Ry/Bohr**3 12155siesta: -0.00019348 0.00016385 eV/Ang**3 12156siesta: -0.30999160 0.26252603 kBar 12157(Free)E+ p_basis*V_orbitals = -465.194566 12158(Free)Eharris+ p_basis*V_orbitals = -465.194567 12159 12160siesta: Electric dipole (a.u.) = -0.117180 0.442719 -0.187381 12161siesta: Electric dipole (Debye) = -0.297843 1.125279 -0.476275 12162 12163cite: Please see "h2o.bib" for an exhaustive BiBTeX file. 12164cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 12165cite: This calculation has made use of the following articles 12166cite: which are encouraged to be cited in a published work. 12167 Primary SIESTA paper 12168 DOI: www.doi.org/10.1088/0953-8984/14/11/302 12169 12170>> End of run: 22-JAN-2021 21:45:30 12171Job completed 12172