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 23:10:40 16 17 *********************** 18 * WELCOME TO SIESTA * 19 *********************** 20 21reinit: Reading from ../h2o_op_broyden.fdf 22 23reinit: ----------------------------------------------------------------------- 24reinit: System Name: Water molecule Broyden Optimization 25reinit: ----------------------------------------------------------------------- 26reinit: System Label: h2o_op_broyden 27reinit: ----------------------------------------------------------------------- 28 29initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 30Species number: 1 Atomic number: 8 Label: O 31Species number: 2 Atomic number: 1 Label: H 32 33Ground state valence configuration: 2s02 2p04 34Reading pseudopotential information in formatted form from O.psf 35 36Valence configuration for pseudopotential generation: 372s( 2.00) rc: 1.14 382p( 4.00) rc: 1.14 393d( 0.00) rc: 1.14 404f( 0.00) rc: 1.14 41Ground state valence configuration: 1s01 42Reading pseudopotential information in formatted form from H.psf 43 44Valence configuration for pseudopotential generation: 451s( 1.00) rc: 1.25 462p( 0.00) rc: 1.25 473d( 0.00) rc: 1.25 484f( 0.00) rc: 1.25 49For O, standard SIESTA heuristics set lmxkb to 3 50 (one more than the basis l, including polarization orbitals). 51Use PS.lmax or PS.KBprojectors blocks to override. 52For H, standard SIESTA heuristics set lmxkb to 2 53 (one more than the basis l, including polarization orbitals). 54Use PS.lmax or PS.KBprojectors blocks to override. 55 56<basis_specs> 57=============================================================================== 58O Z= 8 Mass= 16.000 Charge= 0.17977+309 59Lmxo=1 Lmxkb= 3 BasisType=split Semic=F 60L=0 Nsemic=0 Cnfigmx=2 61 i=1 nzeta=2 polorb=0 (2s) 62 splnorm: 0.15000 63 vcte: 0.0000 64 rinn: 0.0000 65 qcoe: 0.0000 66 qyuk: 0.0000 67 qwid: 0.10000E-01 68 rcs: 0.0000 0.0000 69 lambdas: 1.0000 1.0000 70L=1 Nsemic=0 Cnfigmx=2 71 i=1 nzeta=2 polorb=1 (2p) 72 splnorm: 0.15000 73 vcte: 0.0000 74 rinn: 0.0000 75 qcoe: 0.0000 76 qyuk: 0.0000 77 qwid: 0.10000E-01 78 rcs: 0.0000 0.0000 79 lambdas: 1.0000 1.0000 80------------------------------------------------------------------------------- 81L=0 Nkbl=1 erefs: 0.17977+309 82L=1 Nkbl=1 erefs: 0.17977+309 83L=2 Nkbl=1 erefs: 0.17977+309 84L=3 Nkbl=1 erefs: 0.17977+309 85=============================================================================== 86</basis_specs> 87 88atom: Called for O (Z = 8) 89 90read_vps: Pseudopotential generation method: 91read_vps: ATM3 Troullier-Martins 92Valence charge for ps generation: 6.00000 93 94xc_check: Exchange-correlation functional: 95xc_check: Ceperley-Alder 96V l=0 = -2*Zval/r beyond r= 1.1278 97V l=1 = -2*Zval/r beyond r= 1.1278 98V l=2 = -2*Zval/r beyond r= 1.1278 99V l=3 = -2*Zval/r beyond r= 1.1138 100All V_l potentials equal beyond r= 1.1278 101This should be close to max(r_c) in ps generation 102All pots = -2*Zval/r beyond r= 1.1278 103 104VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry 105VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry 106atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 107atom: Maximum radius for r*vlocal+2*Zval: 1.18566 108GHOST: No ghost state for L = 0 109GHOST: No ghost state for L = 1 110GHOST: No ghost state for L = 2 111GHOST: No ghost state for L = 3 112 113KBgen: Kleinman-Bylander projectors: 114 l= 0 rc= 1.294105 el= -1.742414 Ekb= 9.135903 kbcos= 0.326910 115 l= 1 rc= 1.294105 el= -0.676589 Ekb= -8.124878 kbcos= -0.395047 116 l= 2 rc= 1.448233 el= 0.002386 Ekb= -2.039267 kbcos= -0.003484 117 l= 3 rc= 1.561052 el= 0.003508 Ekb= -0.799141 kbcos= -0.000344 118 119KBgen: Total number of Kleinman-Bylander projectors: 16 120atom: ------------------------------------------------------------------------- 121 122atom: SANKEY-TYPE ORBITALS: 123atom: Selected multiple-zeta basis: split 124 125SPLIT: Orbitals with angular momentum L= 0 126 127SPLIT: Basis orbitals for state 2s 128 129SPLIT: PAO cut-off radius determined from an 130SPLIT: energy shift= 0.020000 Ry 131 132 izeta = 1 133 lambda = 1.000000 134 rc = 3.305093 135 energy = -1.723766 136 kinetic = 1.614911 137 potential(screened) = -3.338677 138 potential(ionic) = -11.304675 139 140 izeta = 2 141 rmatch = 2.510382 142 splitnorm = 0.150000 143 energy = -1.471299 144 kinetic = 2.446434 145 potential(screened) = -3.917732 146 potential(ionic) = -12.476133 147 148SPLIT: Orbitals with angular momentum L= 1 149 150SPLIT: Basis orbitals for state 2p 151 152SPLIT: PAO cut-off radius determined from an 153SPLIT: energy shift= 0.020000 Ry 154 155 izeta = 1 156 lambda = 1.000000 157 rc = 3.937239 158 energy = -0.658841 159 kinetic = 5.005986 160 potential(screened) = -5.664827 161 potential(ionic) = -13.452360 162 163 izeta = 2 164 rmatch = 2.541963 165 splitnorm = 0.150000 166 energy = -0.367441 167 kinetic = 7.530509 168 potential(screened) = -7.897949 169 potential(ionic) = -16.611953 170 171POLgen: Perturbative polarization orbital with L= 2 172 173POLgen: Polarization orbital for state 2p 174 175 izeta = 1 176 rc = 3.937239 177 energy = 2.398520 178 kinetic = 4.716729 179 potential(screened) = -2.318209 180 potential(ionic) = -8.603170 181atom: Total number of Sankey-type orbitals: 13 182 183atm_pop: Valence configuration (for local Pseudopot. screening): 184 2s( 2.00) 185 2p( 4.00) 186Vna: chval, zval: 6.00000 6.00000 187 188Vna: Cut-off radius for the neutral-atom potential: 3.937239 189 190atom: _________________________________________________________________________ 191 192<basis_specs> 193=============================================================================== 194H Z= 1 Mass= 1.0100 Charge= 0.17977+309 195Lmxo=0 Lmxkb= 2 BasisType=split Semic=F 196L=0 Nsemic=0 Cnfigmx=1 197 i=1 nzeta=2 polorb=1 (1s) 198 splnorm: 0.15000 199 vcte: 0.0000 200 rinn: 0.0000 201 qcoe: 0.0000 202 qyuk: 0.0000 203 qwid: 0.10000E-01 204 rcs: 0.0000 0.0000 205 lambdas: 1.0000 1.0000 206------------------------------------------------------------------------------- 207L=0 Nkbl=1 erefs: 0.17977+309 208L=1 Nkbl=1 erefs: 0.17977+309 209L=2 Nkbl=1 erefs: 0.17977+309 210=============================================================================== 211</basis_specs> 212 213atom: Called for H (Z = 1) 214 215read_vps: Pseudopotential generation method: 216read_vps: ATM3 Troullier-Martins 217Valence charge for ps generation: 1.00000 218 219xc_check: Exchange-correlation functional: 220xc_check: Ceperley-Alder 221V l=0 = -2*Zval/r beyond r= 1.2343 222V l=1 = -2*Zval/r beyond r= 1.2189 223V l=2 = -2*Zval/r beyond r= 1.2189 224All V_l potentials equal beyond r= 1.2343 225This should be close to max(r_c) in ps generation 226All pots = -2*Zval/r beyond r= 1.2343 227 228VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 229VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 230atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 231atom: Maximum radius for r*vlocal+2*Zval: 1.21892 232GHOST: No ghost state for L = 0 233GHOST: No ghost state for L = 1 234GHOST: No ghost state for L = 2 235 236KBgen: Kleinman-Bylander projectors: 237 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 238 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 239 l= 2 rc= 1.470814 el= 0.002365 Ekb= -0.190555 kbcos= -0.002281 240 241KBgen: Total number of Kleinman-Bylander projectors: 9 242atom: ------------------------------------------------------------------------- 243 244atom: SANKEY-TYPE ORBITALS: 245atom: Selected multiple-zeta basis: split 246 247SPLIT: Orbitals with angular momentum L= 0 248 249SPLIT: Basis orbitals for state 1s 250 251SPLIT: PAO cut-off radius determined from an 252SPLIT: energy shift= 0.020000 Ry 253 254 izeta = 1 255 lambda = 1.000000 256 rc = 4.828263 257 energy = -0.449375 258 kinetic = 0.929372 259 potential(screened) = -1.378747 260 potential(ionic) = -1.915047 261 262 izeta = 2 263 rmatch = 3.854947 264 splitnorm = 0.150000 265 energy = -0.336153 266 kinetic = 1.505294 267 potential(screened) = -1.841447 268 potential(ionic) = -2.413582 269 270POLgen: Perturbative polarization orbital with L= 1 271 272POLgen: Polarization orbital for state 1s 273 274 izeta = 1 275 rc = 4.828263 276 energy = 0.706972 277 kinetic = 1.396397 278 potential(screened) = -0.689424 279 potential(ionic) = -1.169792 280atom: Total number of Sankey-type orbitals: 5 281 282atm_pop: Valence configuration (for local Pseudopot. screening): 283 1s( 1.00) 284Vna: chval, zval: 1.00000 1.00000 285 286Vna: Cut-off radius for the neutral-atom potential: 4.828263 287 288atom: _________________________________________________________________________ 289 290prinput: Basis input ---------------------------------------------------------- 291 292PAO.BasisType split 293 294%block ChemicalSpeciesLabel 295 1 8 O # Species index, atomic number, species label 296 2 1 H # Species index, atomic number, species label 297%endblock ChemicalSpeciesLabel 298 299%block PAO.Basis # Define Basis set 300O 2 # Species label, number of l-shells 301 n=2 0 2 # n, l, Nzeta 302 3.305 2.510 303 1.000 1.000 304 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 305 3.937 2.542 306 1.000 1.000 307H 1 # Species label, number of l-shells 308 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 309 4.828 3.855 310 1.000 1.000 311%endblock PAO.Basis 312 313prinput: ---------------------------------------------------------------------- 314 315Dumping basis to NetCDF file O.ion.nc 316Dumping basis to NetCDF file H.ion.nc 317coor: Atomic-coordinates input format = Cartesian coordinates 318coor: (in Angstroms) 319 320siesta: Atomic coordinates (Bohr) and species 321siesta: 0.00000 0.00000 0.00000 1 1 322siesta: 1.43052 1.10738 0.00000 2 2 323siesta: -1.43052 1.10738 0.00000 2 3 324 325siesta: Automatic unit cell vectors (Ang): 326siesta: 7.286412 0.000000 0.000000 327siesta: 0.000000 5.746952 0.000000 328siesta: 0.000000 0.000000 5.621012 329 330siesta: System type = molecule 331 332initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 333 334siesta: ******************** Simulation parameters **************************** 335siesta: 336siesta: The following are some of the parameters of the simulation. 337siesta: A complete list of the parameters used, including default values, 338siesta: can be found in file out.fdf 339siesta: 340redata: Spin configuration = none 341redata: Number of spin components = 1 342redata: Time-Reversal Symmetry = T 343redata: Spin spiral = F 344redata: Long output = F 345redata: Number of Atomic Species = 2 346redata: Charge density info will appear in .RHO file 347redata: Write Mulliken Pop. = NO 348redata: Matel table size (NRTAB) = 1024 349redata: Mesh Cutoff = 50.0000 Ry 350redata: Net charge of the system = 0.0000 |e| 351redata: Min. number of SCF Iter = 0 352redata: Max. number of SCF Iter = 1000 353redata: SCF convergence failure will abort job 354redata: SCF mix quantity = Hamiltonian 355redata: Mix DM or H after convergence = F 356redata: Recompute H after scf cycle = F 357redata: Mix DM in first SCF step = T 358redata: Write Pulay info on disk = F 359redata: New DM Occupancy tolerance = 0.000000000001 360redata: No kicks to SCF 361redata: DM Mixing Weight for Kicks = 0.5000 362redata: Require Harris convergence for SCF = F 363redata: Harris energy tolerance for SCF = 0.000100 eV 364redata: Require DM convergence for SCF = T 365redata: DM tolerance for SCF = 0.000100 366redata: Require EDM convergence for SCF = F 367redata: EDM tolerance for SCF = 0.001000 eV 368redata: Require H convergence for SCF = T 369redata: Hamiltonian tolerance for SCF = 0.001000 eV 370redata: Require (free) Energy convergence for SCF = F 371redata: (free) Energy tolerance for SCF = 0.000100 eV 372redata: Using Saved Data (generic) = F 373redata: Use continuation files for DM = F 374redata: Neglect nonoverlap interactions = F 375redata: Method of Calculation = Diagonalization 376redata: Electronic Temperature = 299.9869 K 377redata: Fix the spin of the system = F 378redata: Dynamics option = Broyden coord. optimization 379redata: Variable cell = F 380redata: Maximum number of optimization moves = 40 381redata: Force tolerance = 0.0100 eV/Ang 382mix.SCF: Pulay mixing = Pulay 383mix.SCF: Variant = stable 384mix.SCF: History steps = 3 385mix.SCF: Linear mixing weight = 0.250000 386mix.SCF: Mixing weight = 0.250000 387mix.SCF: SVD condition = 0.1000E-07 388redata: Save all siesta data in one NC = F 389redata: *********************************************************************** 390 391%block SCF.Mixers 392 Pulay 393%endblock SCF.Mixers 394 395%block SCF.Mixer.Pulay 396 # Mixing method 397 method pulay 398 variant stable 399 400 # Mixing options 401 weight 0.2500 402 weight.linear 0.2500 403 history 3 404%endblock SCF.Mixer.Pulay 405 406DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation 407Size of DM history Fstack: 1 408Total number of electrons: 8.000000 409Total ionic charge: 8.000000 410 411* ProcessorY, Blocksize: 2 3 412 413 414* Orbital distribution balance (max,min): 3 2 415 416 Kpoints in: 1 . Kpoints trimmed: 1 417 418siesta: k-grid: Number of k-points = 1 419siesta: k-grid: Cutoff (effective) = 2.811 Ang 420siesta: k-grid: Supercell and displacements 421siesta: k-grid: 1 0 0 0.000 422siesta: k-grid: 0 1 0 0.000 423siesta: k-grid: 0 0 1 0.000 424 425diag: Algorithm = D&C 426diag: Parallel over k = F 427diag: Use parallel 2D distribution = T 428diag: Parallel block-size = 3 429diag: Parallel distribution = 2 x 4 430diag: Used triangular part = Lower 431diag: Absolute tolerance = 0.100E-15 432diag: Orthogonalization factor = 0.100E-05 433diag: Memory factor = 1.0000 434 435 436ts: ************************************************************** 437ts: Save H and S matrices = F 438ts: Save DM and EDM matrices = F 439ts: Only save the overlap matrix S = F 440ts: ************************************************************** 441 442************************ Begin: TS CHECKS AND WARNINGS ************************ 443************************ End: TS CHECKS AND WARNINGS ************************** 444 445 446 ==================================== 447 Begin Broyden opt. move = 0 448 ==================================== 449 450outcell: Unit cell vectors (Ang): 451 7.286412 0.000000 0.000000 452 0.000000 5.746952 0.000000 453 0.000000 0.000000 5.621012 454 455outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012 456outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 457outcell: Cell volume (Ang**3) : 235.3780 458<dSpData1D:S at geom step 0 459 <sparsity:sparsity for geom step 0 460 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 461 <dData1D:(new from dSpData1D) n=69, refcount: 1> 462refcount: 1> 463new_DM -- step: 1 464Initializing Density Matrix... 465DM filled with atomic data: 466<dSpData2D:DM initialized from atoms 467 <sparsity:sparsity for geom step 0 468 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 8> 469 <dData2D:DM n=69 m=1, refcount: 1> 470refcount: 1> 471No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 472New grid distribution: 1 473 1 1: 16 1: 8 1: 3 474 2 1: 16 1: 8 4: 6 475 3 1: 16 1: 8 7: 9 476 4 1: 16 1: 8 10: 12 477 5 1: 16 9: 15 1: 3 478 6 1: 16 9: 15 4: 6 479 7 1: 16 9: 15 7: 9 480 8 1: 16 9: 15 10: 12 481 482InitMesh: MESH = 32 x 30 x 24 = 23040 483InitMesh: (bp) = 16 x 15 x 12 = 2880 484InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry 485ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880 486New grid distribution: 2 487 1 5: 16 5: 15 1: 4 488 2 5: 16 1: 4 1: 4 489 3 5: 16 1: 4 5: 12 490 4 1: 4 1: 4 5: 12 491 5 1: 4 5: 15 1: 4 492 6 1: 4 1: 4 1: 4 493 7 5: 16 5: 15 5: 12 494 8 1: 4 5: 15 5: 12 495New grid distribution: 3 496 1 1: 7 6: 15 1: 4 497 2 8: 16 1: 5 1: 5 498 3 1: 7 6: 15 5: 12 499 4 8: 16 1: 5 6: 12 500 5 8: 16 6: 15 1: 4 501 6 1: 7 1: 5 6: 12 502 7 8: 16 6: 15 5: 12 503 8 1: 7 1: 5 1: 5 504Setting up quadratic distribution... 505ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312 506PhiOnMesh: Number of (b)points on node 0 = 528 507PhiOnMesh: nlist on node 0 = 2325 508 509stepf: Fermi-Dirac step function 510 511siesta: Program's energy decomposition (eV): 512siesta: Ebs = -86.527792 513siesta: Eions = 815.854478 514siesta: Ena = 175.155695 515siesta: Ekin = 370.751214 516siesta: Enl = -67.181693 517siesta: Eso = 0.000000 518siesta: Edftu = 0.000000 519siesta: DEna = -13.606153 520siesta: DUscf = 1.705518 521siesta: DUext = 0.000000 522siesta: Exc = -116.213035 523siesta: eta*DQ = 0.000000 524siesta: Emadel = 0.000000 525siesta: Emeta = 0.000000 526siesta: Emolmec = 0.000000 527siesta: Ekinion = 0.000000 528siesta: Eharris = -467.643428 529siesta: Etot = -465.242933 530siesta: FreeEng = -465.242933 531 532 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 533 scf: 1 -467.643428 -465.242933 -465.242933 1.438866 -4.255292 6.304075 534timer: Routine,Calls,Time,% = IterSCF 1 0.013 0.95 535 scf: 2 -466.123353 -465.762348 -465.762348 0.046623 -3.205179 2.536058 536 scf: 3 -465.848173 -465.834936 -465.834936 0.025062 -2.451504 0.346694 537 scf: 4 -465.839768 -465.838743 -465.838743 0.032085 -2.220985 0.154125 538 scf: 5 -465.839219 -465.839097 -465.839097 0.001539 -2.170061 0.035877 539 scf: 6 -465.839163 -465.839132 -465.839132 0.000287 -2.166871 0.020825 540 scf: 7 -465.839162 -465.839150 -465.839150 0.000343 -2.161606 0.002364 541 scf: 8 -465.839150 -465.839150 -465.839150 0.000327 -2.159810 0.000452 542 scf: 9 -465.839150 -465.839150 -465.839150 0.000010 -2.159692 0.000185 543 544SCF Convergence by DM+H criterion 545max |DM_out - DM_in| : 0.0000102680 546max |H_out - H_in| (eV) : 0.0001846165 547SCF cycle converged after 9 iterations 548 549Using DM_out to compute the final energy and forces 550No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 551 552siesta: E_KS(eV) = -465.8392 553 554siesta: E_KS - E_eggbox = -465.8392 555 556siesta: Atomic forces (eV/Ang): 557 1 0.000000 -0.459389 0.000000 558 2 0.690518 0.257683 -0.000000 559 3 -0.690518 0.257683 -0.000000 560---------------------------------------- 561 Tot 0.000000 0.055978 0.000000 562---------------------------------------- 563 Max 0.690518 564 Res 0.379689 sqrt( Sum f_i^2 / 3N ) 565---------------------------------------- 566 Max 0.690518 constrained 567 568Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -19.92 -3.51 22.43 0.00 -0.00 -0.00 569(Free)E + p*V (eV/cell) -465.7903 570Target enthalpy (eV/cell) -465.8392 571 572Broyden_optim: max_history for broyden: 6 573Broyden_optim: cycle on maxit: T 574Broyden_optim: initial inverse jacobian: 1.0000 575 576Broyden_optim: No of elements: 9 577 578 ==================================== 579 Begin Broyden opt. move = 1 580 ==================================== 581 582outcell: Unit cell vectors (Ang): 583 7.286412 0.000000 0.000000 584 0.000000 5.746952 0.000000 585 0.000000 0.000000 5.621012 586 587outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012 588outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 589outcell: Cell volume (Ang**3) : 235.3780 590<dSpData1D:S at geom step 1 591 <sparsity:sparsity for geom step 1 592 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 593 <dData1D:(new from dSpData1D) n=69, refcount: 1> 594refcount: 1> 595new_DM -- step: 2 596Re-using DM from previous geometries... 597Number of DMs in history: 1 598 DM extrapolation coefficients: 5991 1.00000 600New DM after history re-use: 601<dSpData2D:SpM extrapolated using coords 602 <sparsity:sparsity for geom step 1 603 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 604 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 605refcount: 1> 606Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 7.97110731 607No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 608New grid distribution: 1 609 1 1: 16 1: 8 1: 3 610 2 1: 16 1: 8 4: 6 611 3 1: 16 1: 8 7: 9 612 4 1: 16 1: 8 10: 12 613 5 1: 16 9: 15 1: 3 614 6 1: 16 9: 15 4: 6 615 7 1: 16 9: 15 7: 9 616 8 1: 16 9: 15 10: 12 617 618InitMesh: MESH = 32 x 30 x 24 = 23040 619InitMesh: (bp) = 16 x 15 x 12 = 2880 620InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry 621ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880 622New grid distribution: 2 623 1 5: 16 5: 15 1: 4 624 2 5: 16 1: 4 1: 4 625 3 5: 16 1: 4 5: 12 626 4 1: 4 1: 4 5: 12 627 5 1: 4 5: 15 1: 4 628 6 1: 4 1: 4 1: 4 629 7 5: 16 5: 15 5: 12 630 8 1: 4 5: 15 5: 12 631New grid distribution: 3 632 1 1: 7 6: 15 1: 4 633 2 8: 16 1: 5 1: 5 634 3 1: 7 6: 15 5: 12 635 4 8: 16 1: 5 6: 12 636 5 8: 16 6: 15 1: 4 637 6 1: 7 1: 5 6: 12 638 7 8: 16 6: 15 5: 12 639 8 1: 7 1: 5 1: 5 640Setting up quadratic distribution... 641ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312 642PhiOnMesh: Number of (b)points on node 0 = 528 643PhiOnMesh: nlist on node 0 = 2325 644 645 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 646 scf: 1 -466.056234 -465.840905 -465.840905 0.038828 -2.103166 0.308335 647 scf: 2 -465.825138 -465.837220 -465.837220 0.013340 -2.298039 0.506884 648 scf: 3 -465.844587 -465.842606 -465.842606 0.008100 -2.176740 0.013431 649 scf: 4 -465.842622 -465.842615 -465.842615 0.001236 -2.182776 0.001492 650 scf: 5 -465.842615 -465.842615 -465.842615 0.000032 -2.183286 0.001051 651 scf: 6 -465.842615 -465.842615 -465.842615 0.000020 -2.183406 0.000508 652 653SCF Convergence by DM+H criterion 654max |DM_out - DM_in| : 0.0000202838 655max |H_out - H_in| (eV) : 0.0005075575 656SCF cycle converged after 6 iterations 657 658Using DM_out to compute the final energy and forces 659No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 660 661siesta: E_KS(eV) = -465.8426 662 663siesta: Atomic forces (eV/Ang): 664 1 0.000000 1.169434 0.000000 665 2 -0.152586 -0.319714 0.000000 666 3 0.152586 -0.319714 0.000000 667---------------------------------------- 668 Tot 0.000000 0.530006 0.000000 669---------------------------------------- 670 Max 1.169434 671 Res 0.424077 sqrt( Sum f_i^2 / 3N ) 672---------------------------------------- 673 Max 1.169434 constrained 674 675Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -11.59 1.28 22.70 -0.00 0.00 -0.00 676(Free)E + p*V (eV/cell) -466.4493 677Target enthalpy (eV/cell) -465.8426 678 679 ==================================== 680 Begin Broyden opt. move = 2 681 ==================================== 682 683outcell: Unit cell vectors (Ang): 684 7.286412 0.000000 0.000000 685 0.000000 5.746952 0.000000 686 0.000000 0.000000 5.621012 687 688outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012 689outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 690outcell: Cell volume (Ang**3) : 235.3780 691<dSpData1D:S at geom step 2 692 <sparsity:sparsity for geom step 2 693 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 694 <dData1D:(new from dSpData1D) n=69, refcount: 1> 695refcount: 1> 696new_DM -- step: 3 697Re-using DM from previous geometries... 698Number of DMs in history: 1 699 DM extrapolation coefficients: 7001 1.00000 701New DM after history re-use: 702<dSpData2D:SpM extrapolated using coords 703 <sparsity:sparsity for geom step 2 704 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 705 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 706refcount: 1> 707Note: For starting DM, Qtot, Tr[D*S] = 8.00000000 8.01703034 708No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 709New grid distribution: 1 710 1 1: 16 1: 8 1: 3 711 2 1: 16 1: 8 4: 6 712 3 1: 16 1: 8 7: 9 713 4 1: 16 1: 8 10: 12 714 5 1: 16 9: 15 1: 3 715 6 1: 16 9: 15 4: 6 716 7 1: 16 9: 15 7: 9 717 8 1: 16 9: 15 10: 12 718 719InitMesh: MESH = 32 x 30 x 24 = 23040 720InitMesh: (bp) = 16 x 15 x 12 = 2880 721InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry 722ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880 723New grid distribution: 2 724 1 5: 16 5: 15 1: 4 725 2 5: 16 1: 4 1: 4 726 3 5: 16 1: 4 5: 12 727 4 1: 4 1: 4 5: 12 728 5 1: 4 5: 15 1: 4 729 6 1: 4 1: 4 1: 4 730 7 5: 16 5: 15 5: 12 731 8 1: 4 5: 15 5: 12 732New grid distribution: 3 733 1 1: 7 6: 15 1: 4 734 2 8: 16 1: 5 1: 5 735 3 1: 7 6: 15 5: 12 736 4 8: 16 1: 5 6: 12 737 5 8: 16 6: 15 1: 4 738 6 1: 7 1: 5 6: 12 739 7 8: 16 6: 15 5: 12 740 8 1: 7 1: 5 1: 5 741Setting up quadratic distribution... 742ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312 743PhiOnMesh: Number of (b)points on node 0 = 528 744PhiOnMesh: nlist on node 0 = 2314 745 746 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 747 scf: 1 -465.755191 -465.849168 -465.849168 0.021223 -2.172713 0.228134 748 scf: 2 -465.841415 -465.847370 -465.847370 0.009224 -2.025118 0.361682 749 scf: 3 -465.851009 -465.850026 -465.850026 0.005550 -2.115745 0.008238 750 scf: 4 -465.850032 -465.850029 -465.850029 0.000487 -2.110931 0.001069 751 scf: 5 -465.850029 -465.850029 -465.850029 0.000012 -2.110944 0.000677 752 753SCF Convergence by DM+H criterion 754max |DM_out - DM_in| : 0.0000118567 755max |H_out - H_in| (eV) : 0.0006773822 756SCF cycle converged after 5 iterations 757 758Using DM_out to compute the final energy and forces 759No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 760 761siesta: E_KS(eV) = -465.8500 762 763siesta: Atomic forces (eV/Ang): 764 1 -0.000000 -0.035462 0.000000 765 2 0.159544 -0.008691 0.000000 766 3 -0.159544 -0.008691 0.000000 767---------------------------------------- 768 Tot -0.000000 -0.052844 0.000000 769---------------------------------------- 770 Max 0.159544 771 Res 0.076243 sqrt( Sum f_i^2 / 3N ) 772---------------------------------------- 773 Max 0.159544 constrained 774 775Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -14.86 -1.42 22.54 0.00 0.00 -0.00 776(Free)E + p*V (eV/cell) -466.1563 777Target enthalpy (eV/cell) -465.8500 778 779 ==================================== 780 Begin Broyden opt. move = 3 781 ==================================== 782 783outcell: Unit cell vectors (Ang): 784 7.286412 0.000000 0.000000 785 0.000000 5.746952 0.000000 786 0.000000 0.000000 5.621012 787 788outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012 789outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 790outcell: Cell volume (Ang**3) : 235.3780 791<dSpData1D:S at geom step 3 792 <sparsity:sparsity for geom step 3 793 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 794 <dData1D:(new from dSpData1D) n=69, refcount: 1> 795refcount: 1> 796new_DM -- step: 4 797Re-using DM from previous geometries... 798Number of DMs in history: 1 799 DM extrapolation coefficients: 8001 1.00000 801New DM after history re-use: 802<dSpData2D:SpM extrapolated using coords 803 <sparsity:sparsity for geom step 3 804 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 805 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 806refcount: 1> 807No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 808New grid distribution: 1 809 1 1: 16 1: 8 1: 3 810 2 1: 16 1: 8 4: 6 811 3 1: 16 1: 8 7: 9 812 4 1: 16 1: 8 10: 12 813 5 1: 16 9: 15 1: 3 814 6 1: 16 9: 15 4: 6 815 7 1: 16 9: 15 7: 9 816 8 1: 16 9: 15 10: 12 817 818InitMesh: MESH = 32 x 30 x 24 = 23040 819InitMesh: (bp) = 16 x 15 x 12 = 2880 820InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry 821ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880 822New grid distribution: 2 823 1 5: 16 5: 15 1: 4 824 2 5: 16 1: 4 1: 4 825 3 5: 16 1: 4 5: 12 826 4 1: 4 1: 4 5: 12 827 5 1: 4 5: 15 1: 4 828 6 1: 4 1: 4 1: 4 829 7 5: 16 5: 15 5: 12 830 8 1: 4 5: 15 5: 12 831New grid distribution: 3 832 1 1: 7 6: 15 1: 4 833 2 8: 16 1: 5 1: 5 834 3 1: 7 6: 15 5: 12 835 4 8: 16 1: 5 6: 12 836 5 8: 16 6: 15 1: 4 837 6 1: 7 1: 5 6: 12 838 7 8: 16 6: 15 5: 12 839 8 1: 7 1: 5 1: 5 840Setting up quadratic distribution... 841ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312 842PhiOnMesh: Number of (b)points on node 0 = 528 843PhiOnMesh: nlist on node 0 = 2306 844 845 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 846 scf: 1 -465.877413 -465.850773 -465.850773 0.006343 -2.087079 0.012069 847 scf: 2 -465.850842 -465.850839 -465.850839 0.000502 -2.082997 0.007148 848 scf: 3 -465.850843 -465.850842 -465.850842 0.000134 -2.084575 0.001594 849 scf: 4 -465.850842 -465.850842 -465.850842 0.000080 -2.085218 0.000074 850 851SCF Convergence by DM+H criterion 852max |DM_out - DM_in| : 0.0000796890 853max |H_out - H_in| (eV) : 0.0000738619 854SCF cycle converged after 4 iterations 855 856Using DM_out to compute the final energy and forces 857No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 858 859siesta: E_KS(eV) = -465.8508 860 861siesta: Atomic forces (eV/Ang): 862 1 0.000001 -0.026001 0.000000 863 2 0.028985 -0.047256 0.000000 864 3 -0.028985 -0.047255 0.000000 865---------------------------------------- 866 Tot 0.000001 -0.120512 0.000000 867---------------------------------------- 868 Max 0.047256 869 Res 0.027533 sqrt( Sum f_i^2 / 3N ) 870---------------------------------------- 871 Max 0.047256 constrained 872 873Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.62 -1.12 22.55 -0.00 0.00 0.00 874(Free)E + p*V (eV/cell) -466.2333 875Target enthalpy (eV/cell) -465.8508 876 877 ==================================== 878 Begin Broyden opt. move = 4 879 ==================================== 880 881outcell: Unit cell vectors (Ang): 882 7.286412 0.000000 0.000000 883 0.000000 5.746952 0.000000 884 0.000000 0.000000 5.621012 885 886outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012 887outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 888outcell: Cell volume (Ang**3) : 235.3780 889<dSpData1D:S at geom step 4 890 <sparsity:sparsity for geom step 4 891 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 892 <dData1D:(new from dSpData1D) n=69, refcount: 1> 893refcount: 1> 894new_DM -- step: 5 895Re-using DM from previous geometries... 896Number of DMs in history: 1 897 DM extrapolation coefficients: 8981 1.00000 899New DM after history re-use: 900<dSpData2D:SpM extrapolated using coords 901 <sparsity:sparsity for geom step 4 902 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 903 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 904refcount: 1> 905No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 906New grid distribution: 1 907 1 1: 16 1: 8 1: 3 908 2 1: 16 1: 8 4: 6 909 3 1: 16 1: 8 7: 9 910 4 1: 16 1: 8 10: 12 911 5 1: 16 9: 15 1: 3 912 6 1: 16 9: 15 4: 6 913 7 1: 16 9: 15 7: 9 914 8 1: 16 9: 15 10: 12 915 916InitMesh: MESH = 32 x 30 x 24 = 23040 917InitMesh: (bp) = 16 x 15 x 12 = 2880 918InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry 919ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880 920New grid distribution: 2 921 1 5: 16 5: 15 1: 4 922 2 5: 16 1: 4 1: 4 923 3 5: 16 1: 4 5: 12 924 4 1: 4 1: 4 5: 12 925 5 1: 4 5: 15 1: 4 926 6 1: 4 1: 4 1: 4 927 7 5: 16 5: 15 5: 12 928 8 1: 4 5: 15 5: 12 929New grid distribution: 3 930 1 1: 7 6: 15 1: 4 931 2 8: 16 1: 5 1: 5 932 3 1: 7 6: 15 5: 12 933 4 8: 16 1: 5 6: 12 934 5 8: 16 6: 15 1: 4 935 6 1: 7 1: 5 6: 12 936 7 8: 16 6: 15 5: 12 937 8 1: 7 1: 5 1: 5 938Setting up quadratic distribution... 939ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312 940PhiOnMesh: Number of (b)points on node 0 = 528 941PhiOnMesh: nlist on node 0 = 2313 942 943 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 944 scf: 1 -465.870406 -465.850896 -465.850896 0.003061 -2.073242 0.017221 945 scf: 2 -465.850865 -465.850889 -465.850889 0.000674 -2.082874 0.023024 946 scf: 3 -465.850904 -465.850900 -465.850900 0.000389 -2.077098 0.001493 947 scf: 4 -465.850900 -465.850900 -465.850900 0.000104 -2.077632 0.000182 948 scf: 5 -465.850900 -465.850900 -465.850900 0.000002 -2.077657 0.000117 949 950SCF Convergence by DM+H criterion 951max |DM_out - DM_in| : 0.0000015758 952max |H_out - H_in| (eV) : 0.0001169067 953SCF cycle converged after 5 iterations 954 955Using DM_out to compute the final energy and forces 956No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 957 958siesta: E_KS(eV) = -465.8509 959 960siesta: Atomic forces (eV/Ang): 961 1 -0.000031 0.281375 0.000000 962 2 -0.055803 -0.086996 -0.000000 963 3 0.055815 -0.087004 -0.000000 964---------------------------------------- 965 Tot -0.000019 0.107375 -0.000000 966---------------------------------------- 967 Max 0.281375 968 Res 0.105693 sqrt( Sum f_i^2 / 3N ) 969---------------------------------------- 970 Max 0.281375 constrained 971 972Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -12.80 -0.77 22.57 0.00 0.00 -0.00 973(Free)E + p*V (eV/cell) -466.2917 974Target enthalpy (eV/cell) -465.8509 975 976 ==================================== 977 Begin Broyden opt. move = 5 978 ==================================== 979 980outcell: Unit cell vectors (Ang): 981 7.286412 0.000000 0.000000 982 0.000000 5.746952 0.000000 983 0.000000 0.000000 5.621012 984 985outcell: Cell vector modules (Ang) : 7.286412 5.746952 5.621012 986outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 987outcell: Cell volume (Ang**3) : 235.3780 988<dSpData1D:S at geom step 5 989 <sparsity:sparsity for geom step 5 990 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 7> 991 <dData1D:(new from dSpData1D) n=69, refcount: 1> 992refcount: 1> 993new_DM -- step: 6 994Re-using DM from previous geometries... 995Number of DMs in history: 1 996 DM extrapolation coefficients: 9971 1.00000 998New DM after history re-use: 999<dSpData2D:SpM extrapolated using coords 1000 <sparsity:sparsity for geom step 5 1001 nrows_g=23 nrows=3 sparsity=.1304 nnzs=69, refcount: 9> 1002 <dData2D:(temp array for extrapolation) n=69 m=1, refcount: 1> 1003refcount: 1> 1004No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1005New grid distribution: 1 1006 1 1: 16 1: 8 1: 3 1007 2 1: 16 1: 8 4: 6 1008 3 1: 16 1: 8 7: 9 1009 4 1: 16 1: 8 10: 12 1010 5 1: 16 9: 15 1: 3 1011 6 1: 16 9: 15 4: 6 1012 7 1: 16 9: 15 7: 9 1013 8 1: 16 9: 15 10: 12 1014 1015InitMesh: MESH = 32 x 30 x 24 = 23040 1016InitMesh: (bp) = 16 x 15 x 12 = 2880 1017InitMesh: Mesh cutoff (required, used) = 50.000 50.384 Ry 1018ExtMesh (bp) on 0 = 40 x 36 x 27 = 38880 1019New grid distribution: 2 1020 1 5: 16 5: 15 1: 4 1021 2 5: 16 1: 4 1: 4 1022 3 5: 16 1: 4 5: 12 1023 4 1: 4 1: 4 5: 12 1024 5 1: 4 5: 15 1: 4 1025 6 1: 4 1: 4 1: 4 1026 7 5: 16 5: 15 5: 12 1027 8 1: 4 5: 15 5: 12 1028New grid distribution: 3 1029 1 1: 7 6: 15 1: 4 1030 2 8: 16 1: 5 1: 5 1031 3 1: 7 6: 15 5: 12 1032 4 8: 16 1: 5 6: 12 1033 5 8: 16 6: 15 1: 4 1034 6 1: 7 1: 5 6: 12 1035 7 8: 16 6: 15 5: 12 1036 8 1: 7 1: 5 1: 5 1037Setting up quadratic distribution... 1038ExtMesh (bp) on 0 = 36 x 39 x 28 = 39312 1039PhiOnMesh: Number of (b)points on node 0 = 528 1040PhiOnMesh: nlist on node 0 = 2309 1041 1042 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1043 scf: 1 -465.831273 -465.851283 -465.851283 0.005486 -2.069243 0.070285 1044 scf: 2 -465.850596 -465.851125 -465.851125 0.002795 -2.024195 0.108810 1045 scf: 3 -465.851450 -465.851362 -465.851362 0.001688 -2.051800 0.002781 1046 scf: 4 -465.851363 -465.851363 -465.851363 0.000126 -2.050467 0.000451 1047 scf: 5 -465.851363 -465.851363 -465.851363 0.000005 -2.050464 0.000316 1048 1049SCF Convergence by DM+H criterion 1050max |DM_out - DM_in| : 0.0000054818 1051max |H_out - H_in| (eV) : 0.0003155932 1052SCF cycle converged after 5 iterations 1053 1054Using DM_out to compute the final energy and forces 1055No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 3 23 1056 1057siesta: E_KS(eV) = -465.8514 1058 1059siesta: Atomic forces (eV/Ang): 1060 1 0.000133 0.000734 0.000000 1061 2 -0.001659 -0.004586 -0.000001 1062 3 0.001601 -0.004544 -0.000000 1063---------------------------------------- 1064 Tot 0.000076 -0.008396 -0.000001 1065---------------------------------------- 1066 Max 0.004586 1067 Res 0.002299 sqrt( Sum f_i^2 / 3N ) 1068---------------------------------------- 1069 Max 0.004586 constrained 1070 1071Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -13.41 -1.43 22.53 0.00 0.00 0.00 1072(Free)E + p*V (eV/cell) -466.2279 1073Target enthalpy (eV/cell) -465.8514 1074 1075outcoor: Relaxed atomic coordinates (Ang): 1076 -0.00000066 0.00082758 0.00000002 1 1 O 1077 0.77741353 0.57985655 -0.00000000 2 2 H 1078 -0.77741324 0.57985639 -0.00000000 2 3 H 1079 1080siesta: Program's energy decomposition (eV): 1081siesta: Ebs = -103.934226 1082siesta: Eions = 815.854478 1083siesta: Ena = 175.070605 1084siesta: Ekin = 349.719732 1085siesta: Enl = -61.529254 1086siesta: Eso = 0.000000 1087siesta: Edftu = 0.000000 1088siesta: DEna = -1.354837 1089siesta: DUscf = 0.730222 1090siesta: DUext = 0.000000 1091siesta: Exc = -112.633354 1092siesta: eta*DQ = 0.000000 1093siesta: Emadel = 0.000000 1094siesta: Emeta = 0.000000 1095siesta: Emolmec = 0.000000 1096siesta: Ekinion = 0.000000 1097siesta: Eharris = -465.851363 1098siesta: Etot = -465.851363 1099siesta: FreeEng = -465.851363 1100 1101siesta: Final energy (eV): 1102siesta: Band Struct. = -103.934226 1103siesta: Kinetic = 349.719732 1104siesta: Hartree = 380.866762 1105siesta: Edftu = 0.000000 1106siesta: Eso = 0.000000 1107siesta: Ext. field = 0.000000 1108siesta: Exch.-corr. = -112.633354 1109siesta: Ion-electron = -1067.814487 1110siesta: Ion-ion = -15.990016 1111siesta: Ekinion = 0.000000 1112siesta: Total = -465.851363 1113siesta: Fermi = -2.050464 1114 1115siesta: Stress tensor (static) (eV/Ang**3): 1116siesta: -0.008369 0.000000 0.000000 1117siesta: 0.000000 -0.000891 -0.000000 1118siesta: 0.000000 0.000000 0.014059 1119 1120siesta: Cell volume = 235.378012 Ang**3 1121 1122siesta: Pressure (static): 1123siesta: Solid Molecule Units 1124siesta: -0.00001742 -0.00001735 Ry/Bohr**3 1125siesta: -0.00159973 -0.00159324 eV/Ang**3 1126siesta: -2.56307472 -2.55268400 kBar 1127(Free)E+ p_basis*V_orbitals = -465.266196 1128(Free)Eharris+ p_basis*V_orbitals = -465.266196 1129 1130siesta: Electric dipole (a.u.) = 0.000001 0.550343 0.000000 1131siesta: Electric dipole (Debye) = 0.000002 1.398832 0.000000 1132 1133cite: Please see "h2o_op_broyden.bib" for an exhaustive BiBTeX file. 1134cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 1135cite: This calculation has made use of the following articles 1136cite: which are encouraged to be cited in a published work. 1137 Primary SIESTA paper 1138 DOI: www.doi.org/10.1088/0953-8984/14/11/302 1139 1140>> End of run: 22-JAN-2021 23:10:42 1141Job completed 1142