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 23:26:42 16 17 *********************** 18 * WELCOME TO SIESTA * 19 *********************** 20 21reinit: Reading from ../sih.fdf 22 23reinit: ----------------------------------------------------------------------- 24reinit: System Name: H in 64-atom silicon 25reinit: ----------------------------------------------------------------------- 26reinit: System Label: sih 27reinit: ----------------------------------------------------------------------- 28 29initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 30Species number: 1 Atomic number: 14 Label: Si 31Species number: 2 Atomic number: 1 Label: H 32 33Ground state valence configuration: 3s02 3p02 34Reading pseudopotential information in formatted form from Si.psf 35 36Valence configuration for pseudopotential generation: 373s( 2.00) rc: 1.89 383p( 2.00) rc: 1.89 393d( 0.00) rc: 1.89 404f( 0.00) rc: 1.89 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 Si, standard SIESTA heuristics set lmxkb to 2 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 1 53 (one more than the basis l, including polarization orbitals). 54Use PS.lmax or PS.KBprojectors blocks to override. 55 56<basis_specs> 57=============================================================================== 58Si Z= 14 Mass= 28.090 Charge= 0.17977+309 59Lmxo=1 Lmxkb= 2 BasisType=split Semic=F 60L=0 Nsemic=0 Cnfigmx=3 61 i=1 nzeta=1 polorb=0 (3s) 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 69 lambdas: 1.0000 70L=1 Nsemic=0 Cnfigmx=3 71 i=1 nzeta=1 polorb=0 (3p) 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 79 lambdas: 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 84=============================================================================== 85</basis_specs> 86 87atom: Called for Si (Z = 14) 88 89read_vps: Pseudopotential generation method: 90read_vps: ATM3 Troullier-Martins 91Valence charge for ps generation: 4.00000 92 93xc_check: Exchange-correlation functional: 94xc_check: Ceperley-Alder 95V l=0 = -2*Zval/r beyond r= 2.5494 96V l=1 = -2*Zval/r beyond r= 2.5494 97V l=2 = -2*Zval/r beyond r= 2.5494 98All V_l potentials equal beyond r= 1.8652 99This should be close to max(r_c) in ps generation 100All pots = -2*Zval/r beyond r= 2.5494 101Using large-core scheme for Vlocal 102 103atom: Estimated core radius 2.54944 104 105atom: Including non-local core corrections could be a good idea 106atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.85303 107atom: Maximum radius for r*vlocal+2*Zval: 2.58151 108GHOST: No ghost state for L = 0 109GHOST: No ghost state for L = 1 110GHOST: No ghost state for L = 2 111 112KBgen: Kleinman-Bylander projectors: 113 l= 0 rc= 1.936440 el= -0.796617 Ekb= 4.661340 kbcos= 0.299756 114 l= 1 rc= 1.936440 el= -0.307040 Ekb= 1.494238 kbcos= 0.301471 115 l= 2 rc= 1.936440 el= 0.002313 Ekb= -2.808672 kbcos= -0.054903 116 117KBgen: Total number of Kleinman-Bylander projectors: 9 118atom: ------------------------------------------------------------------------- 119 120atom: SANKEY-TYPE ORBITALS: 121 122SPLIT: Orbitals with angular momentum L= 0 123 124SPLIT: Basis orbitals for state 3s 125 126SPLIT: PAO cut-off radius determined from an 127SPLIT: energy shift= 0.022049 Ry 128 129 izeta = 1 130 lambda = 1.000000 131 rc = 4.883716 132 energy = -0.773554 133 kinetic = 0.585471 134 potential(screened) = -1.359025 135 potential(ionic) = -3.840954 136 137SPLIT: Orbitals with angular momentum L= 1 138 139SPLIT: Basis orbitals for state 3p 140 141SPLIT: PAO cut-off radius determined from an 142SPLIT: energy shift= 0.022049 Ry 143 144 izeta = 1 145 lambda = 1.000000 146 rc = 6.116033 147 energy = -0.285742 148 kinetic = 0.892202 149 potential(screened) = -1.177944 150 potential(ionic) = -3.446720 151atom: Total number of Sankey-type orbitals: 4 152 153atm_pop: Valence configuration (for local Pseudopot. screening): 154 3s( 2.00) 155 3p( 2.00) 156Vna: chval, zval: 4.00000 4.00000 157 158Vna: Cut-off radius for the neutral-atom potential: 6.116033 159 160atom: _________________________________________________________________________ 161 162<basis_specs> 163=============================================================================== 164H Z= 1 Mass= 1.0100 Charge= 0.17977+309 165Lmxo=0 Lmxkb= 1 BasisType=split Semic=F 166L=0 Nsemic=0 Cnfigmx=1 167 i=1 nzeta=1 polorb=0 (1s) 168 splnorm: 0.15000 169 vcte: 0.0000 170 rinn: 0.0000 171 qcoe: 0.0000 172 qyuk: 0.0000 173 qwid: 0.10000E-01 174 rcs: 0.0000 175 lambdas: 0.80000 176------------------------------------------------------------------------------- 177L=0 Nkbl=1 erefs: 0.17977+309 178L=1 Nkbl=1 erefs: 0.17977+309 179=============================================================================== 180</basis_specs> 181 182atom: Called for H (Z = 1) 183 184read_vps: Pseudopotential generation method: 185read_vps: ATM3 Troullier-Martins 186Valence charge for ps generation: 1.00000 187 188xc_check: Exchange-correlation functional: 189xc_check: Ceperley-Alder 190V l=0 = -2*Zval/r beyond r= 1.2343 191V l=1 = -2*Zval/r beyond r= 1.2189 192All V_l potentials equal beyond r= 1.2343 193This should be close to max(r_c) in ps generation 194All pots = -2*Zval/r beyond r= 1.2343 195 196VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry 197VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry 198atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.45251 199atom: Maximum radius for r*vlocal+2*Zval: 1.21892 200GHOST: No ghost state for L = 0 201GHOST: No ghost state for L = 1 202 203KBgen: Kleinman-Bylander projectors: 204 l= 0 rc= 1.364359 el= -0.467325 Ekb= -2.005361 kbcos= -0.336422 205 l= 1 rc= 1.434438 el= 0.001430 Ekb= -0.501708 kbcos= -0.021697 206 207KBgen: Total number of Kleinman-Bylander projectors: 4 208atom: ------------------------------------------------------------------------- 209 210atom: SANKEY-TYPE ORBITALS: 211 212SPLIT: Orbitals with angular momentum L= 0 213 214SPLIT: Basis orbitals for state 1s 215 216SPLIT: PAO cut-off radius determined from an 217SPLIT: energy shift= 0.022049 Ry 218 219 izeta = 1 220 lambda = 0.800000 221 rc = 4.718242 222 energy = -0.396561 223 kinetic = 1.341628 224 potential(screened) = -1.738188 225 potential(ionic) = -2.295884 226atom: Total number of Sankey-type orbitals: 1 227 228atm_pop: Valence configuration (for local Pseudopot. screening): 229 1s( 1.00) 230Vna: chval, zval: 1.00000 1.00000 231 232Vna: Cut-off radius for the neutral-atom potential: 4.708991 233 234atom: _________________________________________________________________________ 235 236prinput: Basis input ---------------------------------------------------------- 237 238PAO.BasisType split 239 240%block ChemicalSpeciesLabel 241 1 14 Si # Species index, atomic number, species label 242 2 1 H # Species index, atomic number, species label 243%endblock ChemicalSpeciesLabel 244 245%block PAO.Basis # Define Basis set 246Si 2 # Species label, number of l-shells 247 n=3 0 1 # n, l, Nzeta 248 4.884 249 1.000 250 n=3 1 1 # n, l, Nzeta 251 6.116 252 1.000 253H 1 # Species label, number of l-shells 254 n=1 0 1 # n, l, Nzeta 255 4.718 256 0.800 257%endblock PAO.Basis 258 259prinput: ---------------------------------------------------------------------- 260 261Dumping basis to NetCDF file Si.ion.nc 262Dumping basis to NetCDF file H.ion.nc 263coor: Atomic-coordinates input format = Cartesian coordinates 264coor: (in units of alat) 265 266siesta: Atomic coordinates (Bohr) and species 267siesta: 0.00000 0.00000 0.00000 1 1 268siesta: 2.56530 2.56530 2.56530 1 2 269siesta: 0.00000 5.13061 5.13061 1 3 270siesta: 2.56530 7.69591 7.69591 1 4 271siesta: 5.13061 0.00000 5.13061 1 5 272siesta: 7.69591 2.56530 7.69591 1 6 273siesta: 5.13061 5.13061 0.00000 1 7 274siesta: 7.69591 7.69591 2.56530 1 8 275siesta: 10.26122 0.00000 0.00000 1 9 276siesta: 12.82652 2.56530 2.56530 1 10 277siesta: 10.26122 5.13061 5.13061 1 11 278siesta: 12.82652 7.69591 7.69591 1 12 279siesta: 15.39183 0.00000 5.13061 1 13 280siesta: 17.95713 2.56530 7.69591 1 14 281siesta: 15.39183 5.13061 0.00000 1 15 282siesta: 17.95713 7.69591 2.56530 1 16 283siesta: 0.00000 10.26122 0.00000 1 17 284siesta: 2.56530 12.82652 2.56530 1 18 285siesta: 0.00000 15.39183 5.13061 1 19 286siesta: 2.56530 17.95713 7.69591 1 20 287siesta: 5.13061 10.26122 5.13061 1 21 288siesta: 7.69591 12.82652 7.69591 1 22 289siesta: 5.13061 15.39183 0.00000 1 23 290siesta: 7.69591 17.95713 2.56530 1 24 291siesta: 0.00000 0.00000 10.26122 1 25 292siesta: 2.56530 2.56530 12.82652 1 26 293siesta: 0.00000 5.13061 15.39183 1 27 294siesta: 2.56530 7.69591 17.95713 1 28 295siesta: 5.13061 0.00000 15.39183 1 29 296siesta: 7.69591 2.56530 17.95713 1 30 297siesta: 5.13061 5.13061 10.26122 1 31 298siesta: 7.69591 7.69591 12.82652 1 32 299siesta: 10.26122 10.26122 0.00000 1 33 300siesta: 12.82652 12.82652 2.56530 1 34 301siesta: 10.26122 15.39183 5.13061 1 35 302siesta: 12.82652 17.95713 7.69591 1 36 303siesta: 15.39183 10.26122 5.13061 1 37 304siesta: 17.95713 12.82652 7.69591 1 38 305siesta: 15.39183 15.39183 0.00000 1 39 306siesta: 17.95713 17.95713 2.56530 1 40 307siesta: 10.26122 0.00000 10.26122 1 41 308siesta: 12.82652 2.56530 12.82652 1 42 309siesta: 10.26122 5.13061 15.39183 1 43 310siesta: 12.82652 7.69591 17.95713 1 44 311siesta: 15.39183 0.00000 15.39183 1 45 312siesta: 17.95713 2.56530 17.95713 1 46 313siesta: 15.39183 5.13061 10.26122 1 47 314siesta: 17.95713 7.69591 12.82652 1 48 315siesta: 0.00000 10.26122 10.26122 1 49 316siesta: 2.56530 12.82652 12.82652 1 50 317siesta: 0.00000 15.39183 15.39183 1 51 318siesta: 2.56530 17.95713 17.95713 1 52 319siesta: 5.13061 10.26122 15.39183 1 53 320siesta: 7.69591 12.82652 17.95713 1 54 321siesta: 5.13061 15.39183 10.26122 1 55 322siesta: 7.69591 17.95713 12.82652 1 56 323siesta: 10.26122 10.26122 10.26122 1 57 324siesta: 12.82652 12.82652 12.82652 1 58 325siesta: 10.26122 15.39183 15.39183 1 59 326siesta: 12.82652 17.95713 17.95713 1 60 327siesta: 15.39183 10.26122 15.39183 1 61 328siesta: 17.95713 12.82652 17.95713 1 62 329siesta: 15.39183 15.39183 10.26122 1 63 330siesta: 17.95713 17.95713 12.82652 1 64 331siesta: 11.54387 11.54387 11.54387 2 65 332 333siesta: System type = bulk 334 335initatomlists: Number of atoms, orbitals, and projectors: 65 257 580 336 337siesta: ******************** Simulation parameters **************************** 338siesta: 339siesta: The following are some of the parameters of the simulation. 340siesta: A complete list of the parameters used, including default values, 341siesta: can be found in file out.fdf 342siesta: 343redata: Spin configuration = none 344redata: Number of spin components = 1 345redata: Time-Reversal Symmetry = T 346redata: Spin spiral = F 347redata: Long output = F 348redata: Number of Atomic Species = 2 349redata: Charge density info will appear in .RHO file 350redata: Write Mulliken Pop. = NO 351redata: Matel table size (NRTAB) = 1024 352redata: Mesh Cutoff = 40.0000 Ry 353redata: Net charge of the system = 0.0000 |e| 354redata: Min. number of SCF Iter = 0 355redata: Max. number of SCF Iter = 1000 356redata: SCF convergence failure will abort job 357redata: SCF mix quantity = Hamiltonian 358redata: Mix DM or H after convergence = F 359redata: Recompute H after scf cycle = F 360redata: Mix DM in first SCF step = T 361redata: Write Pulay info on disk = F 362redata: New DM Occupancy tolerance = 0.000000000001 363redata: No kicks to SCF 364redata: DM Mixing Weight for Kicks = 0.5000 365redata: Require Harris convergence for SCF = F 366redata: Harris energy tolerance for SCF = 0.000100 eV 367redata: Require DM convergence for SCF = T 368redata: DM tolerance for SCF = 0.001000 369redata: Require EDM convergence for SCF = F 370redata: EDM tolerance for SCF = 0.001000 eV 371redata: Require H convergence for SCF = T 372redata: Hamiltonian tolerance for SCF = 0.001000 eV 373redata: Require (free) Energy convergence for SCF = F 374redata: (free) Energy tolerance for SCF = 0.000100 eV 375redata: Using Saved Data (generic) = F 376redata: Use continuation files for DM = T 377redata: Neglect nonoverlap interactions = F 378redata: Method of Calculation = Diagonalization 379redata: Electronic Temperature = 290.1109 K 380redata: Fix the spin of the system = F 381redata: Dynamics option = CG coord. optimization 382redata: Variable cell = F 383redata: Use continuation files for CG = F 384redata: Max atomic displ per move = 0.1000 Ang 385redata: Maximum number of optimization moves = 50 386redata: Force tolerance = 0.0400 eV/Ang 387mix.SCF: Pulay mixing = Pulay 388mix.SCF: Variant = stable 389mix.SCF: History steps = 4 390mix.SCF: Linear mixing weight = 0.300000 391mix.SCF: Mixing weight = 0.300000 392mix.SCF: SVD condition = 0.1000E-07 393redata: Save all siesta data in one NC = F 394redata: *********************************************************************** 395 396%block SCF.Mixers 397 Pulay 398%endblock SCF.Mixers 399 400%block SCF.Mixer.Pulay 401 # Mixing method 402 method pulay 403 variant stable 404 405 # Mixing options 406 weight 0.3000 407 weight.linear 0.3000 408 history 4 409%endblock SCF.Mixer.Pulay 410 411DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation 412Size of DM history Fstack: 1 413Total number of electrons: 257.000000 414Total ionic charge: 257.000000 415 416* ProcessorY, Blocksize: 2 24 417 418 419* Orbital distribution balance (max,min): 48 24 420 421 Kpoints in: 1 . Kpoints trimmed: 1 422 423siesta: k-grid: Number of k-points = 1 424siesta: k-grid: Cutoff (effective) = 5.430 Ang 425siesta: k-grid: Supercell and displacements 426siesta: k-grid: 1 0 0 0.000 427siesta: k-grid: 0 1 0 0.000 428siesta: k-grid: 0 0 1 0.000 429 430diag: Algorithm = D&C 431diag: Parallel over k = F 432diag: Use parallel 2D distribution = T 433diag: Parallel block-size = 24 434diag: Parallel distribution = 2 x 4 435diag: Used triangular part = Lower 436diag: Absolute tolerance = 0.100E-15 437diag: Orthogonalization factor = 0.100E-05 438diag: Memory factor = 1.0000 439 440 441ts: ************************************************************** 442ts: Save H and S matrices = F 443ts: Save DM and EDM matrices = F 444ts: Only save the overlap matrix S = F 445ts: ************************************************************** 446 447************************ Begin: TS CHECKS AND WARNINGS ************************ 448************************ End: TS CHECKS AND WARNINGS ************************** 449 450 451 ==================================== 452 Begin CG opt. move = 0 453 ==================================== 454 455outcell: Unit cell vectors (Ang): 456 10.860000 0.000000 0.000000 457 0.000000 10.860000 0.000000 458 0.000000 0.000000 10.860000 459 460outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 461outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 462outcell: Cell volume (Ang**3) : 1280.8241 463Gamma-point calculation with multiply-connected orbital pairs 464Folding of H and S implicitly performed 465<dSpData1D:S at geom step 0 466 <sparsity:sparsity for geom step 0 467 nrows_g=257 nrows=48 sparsity=.1501 nnzs=9913, refcount: 7> 468 <dData1D:(new from dSpData1D) n=9913, refcount: 1> 469refcount: 1> 470new_DM -- step: 1 471Initializing Density Matrix... 472 473Attempting to read DM from file... Failed... 474DM filled with atomic data: 475<dSpData2D:DM initialized from atoms 476 <sparsity:sparsity for geom step 0 477 nrows_g=257 nrows=48 sparsity=.1501 nnzs=9913, refcount: 8> 478 <dData2D:DM n=9913 m=1, refcount: 1> 479refcount: 1> 480No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 57 481New grid distribution: 1 482 1 1: 24 1: 12 1: 6 483 2 1: 24 1: 12 7: 12 484 3 1: 24 1: 12 13: 18 485 4 1: 24 1: 12 19: 24 486 5 1: 24 13: 24 1: 6 487 6 1: 24 13: 24 7: 12 488 7 1: 24 13: 24 13: 18 489 8 1: 24 13: 24 19: 24 490 491InitMesh: MESH = 48 x 48 x 48 = 110592 492InitMesh: (bp) = 24 x 24 x 24 = 13824 493InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 494ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 495New grid distribution: 2 496 1 1: 12 13: 24 13: 24 497 2 13: 24 1: 12 1: 12 498 3 13: 24 1: 12 13: 24 499 4 13: 24 13: 24 1: 12 500 5 1: 12 1: 12 13: 24 501 6 1: 12 1: 12 1: 12 502 7 13: 24 13: 24 13: 24 503 8 1: 12 13: 24 1: 12 504New grid distribution: 3 505 1 1: 12 13: 24 13: 24 506 2 13: 24 1: 12 1: 12 507 3 13: 24 1: 12 13: 24 508 4 13: 24 13: 24 1: 12 509 5 1: 12 1: 12 13: 24 510 6 1: 12 1: 12 1: 12 511 7 13: 24 13: 24 13: 24 512 8 1: 12 13: 24 1: 12 513Setting up quadratic distribution... 514ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 515PhiOnMesh: Number of (b)points on node 0 = 1728 516PhiOnMesh: nlist on node 0 = 50324 517 518stepf: Fermi-Dirac step function 519 520siesta: Program's energy decomposition (eV): 521siesta: Ebs = -2393.383534 522siesta: Eions = 12205.375277 523siesta: Ena = 3677.559531 524siesta: Ekin = 2578.720205 525siesta: Enl = 945.047856 526siesta: Eso = 0.000000 527siesta: Edftu = 0.000000 528siesta: DEna = 219.161894 529siesta: DUscf = 7.009330 530siesta: DUext = 0.000000 531siesta: Exc = -2066.705944 532siesta: eta*DQ = 0.000000 533siesta: Emadel = 0.000000 534siesta: Emeta = 0.000000 535siesta: Emolmec = 0.000000 536siesta: Ekinion = 0.000000 537siesta: Eharris = -6816.848494 538siesta: Etot = -6844.582405 539siesta: FreeEng = -6844.645075 540 541 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 542 scf: 1 -6816.848494 -6844.582405 -6844.645075 1.040947 -2.099505 4.705427 543timer: Routine,Calls,Time,% = IterSCF 1 0.106 22.97 544 scf: 2 -6844.468858 -6845.263646 -6845.298380 0.301975 -2.361518 1.600293 545 scf: 3 -6845.562786 -6845.507847 -6845.543285 0.061414 -2.286609 0.142326 546 scf: 4 -6845.532553 -6845.520690 -6845.556062 0.012492 -2.311942 0.080563 547 scf: 5 -6845.533502 -6845.527270 -6845.562472 0.014144 -2.348158 0.021941 548 scf: 6 -6845.527951 -6845.527625 -6845.562792 0.003293 -2.357230 0.003926 549 scf: 7 -6845.527658 -6845.527643 -6845.562810 0.000406 -2.357638 0.001744 550 scf: 8 -6845.527652 -6845.527648 -6845.562813 0.000152 -2.357796 0.000811 551 552SCF Convergence by DM+H criterion 553max |DM_out - DM_in| : 0.0001518174 554max |H_out - H_in| (eV) : 0.0008111258 555SCF cycle converged after 8 iterations 556 557Using DM_out to compute the final energy and forces 558No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 57 559 560siesta: E_KS(eV) = -6845.5276 561 562siesta: E_KS - E_eggbox = -6845.5276 563 564siesta: Atomic forces (eV/Ang): 565---------------------------------------- 566 Tot -0.000000 0.000000 0.000000 567---------------------------------------- 568 Max 9.575346 569 Res 1.680707 sqrt( Sum f_i^2 / 3N ) 570---------------------------------------- 571 Max 9.575346 constrained 572 573Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -77.78 -77.78 -77.78 -15.44 -15.44 -15.44 574(Free)E + p*V (eV/cell) -6783.3835 575Target enthalpy (eV/cell) -6845.5628 576 577 ==================================== 578 Begin CG opt. move = 1 579 ==================================== 580 581outcell: Unit cell vectors (Ang): 582 10.860000 0.000000 0.000000 583 0.000000 10.860000 0.000000 584 0.000000 0.000000 10.860000 585 586outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 587outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 588outcell: Cell volume (Ang**3) : 1280.8241 589Gamma-point calculation with multiply-connected orbital pairs 590Folding of H and S implicitly performed 591<dSpData1D:S at geom step 1 592 <sparsity:sparsity for geom step 1 593 nrows_g=257 nrows=48 sparsity=.1501 nnzs=9913, refcount: 7> 594 <dData1D:(new from dSpData1D) n=9913, refcount: 1> 595refcount: 1> 596new_DM -- step: 2 597Re-using DM from previous geometries... 598Number of DMs in history: 1 599 DM extrapolation coefficients: 6001 1.00000 601New DM after history re-use: 602<dSpData2D:SpM extrapolated using coords 603 <sparsity:sparsity for geom step 1 604 nrows_g=257 nrows=48 sparsity=.1501 nnzs=9913, refcount: 9> 605 <dData2D:(temp array for extrapolation) n=9913 m=1, refcount: 1> 606refcount: 1> 607No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 57 608New grid distribution: 1 609 1 1: 24 1: 12 1: 6 610 2 1: 24 1: 12 7: 12 611 3 1: 24 1: 12 13: 18 612 4 1: 24 1: 12 19: 24 613 5 1: 24 13: 24 1: 6 614 6 1: 24 13: 24 7: 12 615 7 1: 24 13: 24 13: 18 616 8 1: 24 13: 24 19: 24 617 618InitMesh: MESH = 48 x 48 x 48 = 110592 619InitMesh: (bp) = 24 x 24 x 24 = 13824 620InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 621ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 622New grid distribution: 2 623 1 1: 12 13: 24 13: 24 624 2 13: 24 1: 12 1: 12 625 3 13: 24 1: 12 13: 24 626 4 13: 24 13: 24 1: 12 627 5 1: 12 1: 12 13: 24 628 6 1: 12 1: 12 1: 12 629 7 13: 24 13: 24 13: 24 630 8 1: 12 13: 24 1: 12 631New grid distribution: 3 632 1 1: 12 13: 24 13: 24 633 2 13: 24 1: 12 1: 12 634 3 13: 24 1: 12 13: 24 635 4 13: 24 13: 24 1: 12 636 5 1: 12 1: 12 13: 24 637 6 1: 12 1: 12 1: 12 638 7 13: 24 13: 24 13: 24 639 8 1: 12 13: 24 1: 12 640Setting up quadratic distribution... 641ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 642PhiOnMesh: Number of (b)points on node 0 = 1728 643PhiOnMesh: nlist on node 0 = 50307 644 645 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 646 scf: 1 -6845.857108 -6846.822957 -6846.858068 0.308685 -2.315723 4.185758 647 scf: 2 -6816.914219 -6837.961176 -6838.000640 0.474233 -3.735936 12.895046 648 scf: 3 -6849.736420 -6847.532926 -6847.567583 0.326784 -2.538973 0.133382 649 scf: 4 -6847.535935 -6847.535271 -6847.569929 0.006494 -2.525732 0.092815 650 scf: 5 -6847.535764 -6847.535545 -6847.570203 0.007552 -2.526209 0.023073 651 scf: 6 -6847.535596 -6847.535572 -6847.570230 0.002118 -2.526113 0.008857 652 scf: 7 -6847.535583 -6847.535578 -6847.570236 0.001225 -2.526036 0.000559 653 scf: 8 -6847.535578 -6847.535578 -6847.570236 0.000078 -2.525933 0.000784 654 655SCF Convergence by DM+H criterion 656max |DM_out - DM_in| : 0.0000781753 657max |H_out - H_in| (eV) : 0.0007840174 658SCF cycle converged after 8 iterations 659 660Using DM_out to compute the final energy and forces 661No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 57 662 663siesta: E_KS(eV) = -6847.5356 664 665siesta: Atomic forces (eV/Ang): 666---------------------------------------- 667 Tot -0.000000 -0.000000 0.000000 668---------------------------------------- 669 Max 6.927471 670 Res 1.216209 sqrt( Sum f_i^2 / 3N ) 671---------------------------------------- 672 Max 6.927471 constrained 673 674Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -75.17 -75.17 -75.17 -11.89 -11.89 -11.89 675(Free)E + p*V (eV/cell) -6787.4783 676Target enthalpy (eV/cell) -6847.5702 677 678 ==================================== 679 Begin CG opt. move = 2 680 ==================================== 681 682outcell: Unit cell vectors (Ang): 683 10.860000 0.000000 0.000000 684 0.000000 10.860000 0.000000 685 0.000000 0.000000 10.860000 686 687outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 688outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 689outcell: Cell volume (Ang**3) : 1280.8241 690Gamma-point calculation with multiply-connected orbital pairs 691Folding of H and S implicitly performed 692<dSpData1D:S at geom step 2 693 <sparsity:sparsity for geom step 2 694 nrows_g=257 nrows=48 sparsity=.1501 nnzs=9913, refcount: 7> 695 <dData1D:(new from dSpData1D) n=9913, refcount: 1> 696refcount: 1> 697new_DM -- step: 3 698Re-using DM from previous geometries... 699Number of DMs in history: 1 700 DM extrapolation coefficients: 7011 1.00000 702New DM after history re-use: 703<dSpData2D:SpM extrapolated using coords 704 <sparsity:sparsity for geom step 2 705 nrows_g=257 nrows=48 sparsity=.1501 nnzs=9913, refcount: 9> 706 <dData2D:(temp array for extrapolation) n=9913 m=1, refcount: 1> 707refcount: 1> 708No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 57 709New grid distribution: 1 710 1 1: 24 1: 12 1: 6 711 2 1: 24 1: 12 7: 12 712 3 1: 24 1: 12 13: 18 713 4 1: 24 1: 12 19: 24 714 5 1: 24 13: 24 1: 6 715 6 1: 24 13: 24 7: 12 716 7 1: 24 13: 24 13: 18 717 8 1: 24 13: 24 19: 24 718 719InitMesh: MESH = 48 x 48 x 48 = 110592 720InitMesh: (bp) = 24 x 24 x 24 = 13824 721InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 722ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 723New grid distribution: 2 724 1 1: 12 13: 24 13: 24 725 2 13: 24 1: 12 1: 12 726 3 13: 24 1: 12 13: 24 727 4 13: 24 13: 24 1: 12 728 5 1: 12 1: 12 13: 24 729 6 1: 12 1: 12 1: 12 730 7 13: 24 13: 24 13: 24 731 8 1: 12 13: 24 1: 12 732New grid distribution: 3 733 1 1: 12 13: 24 13: 24 734 2 13: 24 1: 12 1: 12 735 3 13: 24 1: 12 13: 24 736 4 13: 24 13: 24 1: 12 737 5 1: 12 1: 12 13: 24 738 6 1: 12 1: 12 1: 12 739 7 13: 24 13: 24 13: 24 740 8 1: 12 13: 24 1: 12 741Setting up quadratic distribution... 742ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 743PhiOnMesh: Number of (b)points on node 0 = 1728 744PhiOnMesh: nlist on node 0 = 50268 745 746 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 747 scf: 1 -6847.533902 -6848.678491 -6848.713150 0.325643 -2.483485 4.700597 748 scf: 2 -6789.251758 -6830.419253 -6830.482801 0.541328 -3.820143 17.707239 749 scf: 3 -6852.541164 -6849.602036 -6849.636694 0.467361 -2.740571 0.721889 750 scf: 4 -6849.621647 -6849.616666 -6849.651323 0.015525 -2.790711 0.107896 751 scf: 5 -6849.617165 -6849.616949 -6849.651606 0.005182 -2.795367 0.030576 752 scf: 6 -6849.617061 -6849.617010 -6849.651667 0.002675 -2.795512 0.011071 753 scf: 7 -6849.617029 -6849.617020 -6849.651677 0.001165 -2.795460 0.002745 754 scf: 8 -6849.617022 -6849.617021 -6849.651679 0.000395 -2.795412 0.000423 755 756SCF Convergence by DM+H criterion 757max |DM_out - DM_in| : 0.0003945530 758max |H_out - H_in| (eV) : 0.0004233571 759SCF cycle converged after 8 iterations 760 761Using DM_out to compute the final energy and forces 762No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 57 763 764siesta: E_KS(eV) = -6849.6170 765 766siesta: Atomic forces (eV/Ang): 767---------------------------------------- 768 Tot -0.000000 -0.000000 0.000000 769---------------------------------------- 770 Max 3.841597 771 Res 0.680952 sqrt( Sum f_i^2 / 3N ) 772---------------------------------------- 773 Max 3.841597 constrained 774 775Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -72.92 -72.92 -72.92 -7.15 -7.15 -7.15 776(Free)E + p*V (eV/cell) -6791.3568 777Target enthalpy (eV/cell) -6849.6517 778 779 ==================================== 780 Begin CG opt. move = 3 781 ==================================== 782 783outcell: Unit cell vectors (Ang): 784 10.860000 0.000000 0.000000 785 0.000000 10.860000 0.000000 786 0.000000 0.000000 10.860000 787 788outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 789outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 790outcell: Cell volume (Ang**3) : 1280.8241 791Gamma-point calculation with multiply-connected orbital pairs 792Folding of H and S implicitly performed 793<dSpData1D:S at geom step 3 794 <sparsity:sparsity for geom step 3 795 nrows_g=257 nrows=48 sparsity=.1513 nnzs=9991, refcount: 7> 796 <dData1D:(new from dSpData1D) n=9991, refcount: 1> 797refcount: 1> 798new_DM -- step: 4 799Re-using DM from previous geometries... 800Number of DMs in history: 1 801 DM extrapolation coefficients: 8021 1.00000 803New DM after history re-use: 804<dSpData2D:SpM extrapolated using coords 805 <sparsity:sparsity for geom step 3 806 nrows_g=257 nrows=48 sparsity=.1513 nnzs=9991, refcount: 9> 807 <dData2D:(temp array for extrapolation) n=9991 m=1, refcount: 1> 808refcount: 1> 809No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 69 810New grid distribution: 1 811 1 1: 24 1: 12 1: 6 812 2 1: 24 1: 12 7: 12 813 3 1: 24 1: 12 13: 18 814 4 1: 24 1: 12 19: 24 815 5 1: 24 13: 24 1: 6 816 6 1: 24 13: 24 7: 12 817 7 1: 24 13: 24 13: 18 818 8 1: 24 13: 24 19: 24 819 820InitMesh: MESH = 48 x 48 x 48 = 110592 821InitMesh: (bp) = 24 x 24 x 24 = 13824 822InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 823ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 824New grid distribution: 2 825 1 1: 12 13: 24 13: 24 826 2 13: 24 1: 12 1: 12 827 3 13: 24 1: 12 13: 24 828 4 13: 24 13: 24 1: 12 829 5 1: 12 1: 12 13: 24 830 6 1: 12 1: 12 1: 12 831 7 13: 24 13: 24 13: 24 832 8 1: 12 13: 24 1: 12 833New grid distribution: 3 834 1 1: 12 13: 24 13: 24 835 2 13: 24 1: 12 1: 12 836 3 13: 24 1: 12 13: 24 837 4 13: 24 13: 24 1: 12 838 5 1: 12 1: 12 13: 24 839 6 1: 12 1: 12 1: 12 840 7 13: 24 13: 24 13: 24 841 8 1: 12 13: 24 1: 12 842Setting up quadratic distribution... 843ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 844PhiOnMesh: Number of (b)points on node 0 = 1728 845PhiOnMesh: nlist on node 0 = 50188 846 847 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 848 scf: 1 -6850.533252 -6850.520683 -6850.555340 0.238640 -2.889622 2.927628 849 scf: 2 -6822.235580 -6841.683388 -6841.752781 0.339000 -3.870951 11.507689 850 scf: 3 -6852.109620 -6850.894011 -6850.928668 0.305468 -3.057849 0.719267 851 scf: 4 -6850.920564 -6850.910187 -6850.944845 0.008569 -3.100581 0.278731 852 scf: 5 -6850.913399 -6850.912577 -6850.947235 0.006518 -3.126071 0.021603 853 scf: 6 -6850.912634 -6850.912609 -6850.947266 0.001257 -3.127217 0.005708 854 scf: 7 -6850.912619 -6850.912614 -6850.947272 0.000551 -3.127261 0.000972 855 856SCF Convergence by DM+H criterion 857max |DM_out - DM_in| : 0.0005505877 858max |H_out - H_in| (eV) : 0.0009719743 859SCF cycle converged after 7 iterations 860 861Using DM_out to compute the final energy and forces 862No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 69 863 864siesta: E_KS(eV) = -6850.9126 865 866siesta: Atomic forces (eV/Ang): 867---------------------------------------- 868 Tot 0.000000 0.000000 0.000000 869---------------------------------------- 870 Max 0.791976 871 Res 0.241891 sqrt( Sum f_i^2 / 3N ) 872---------------------------------------- 873 Max 0.791976 constrained 874 875Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -70.94 -70.94 -70.94 -1.48 -1.48 -1.48 876(Free)E + p*V (eV/cell) -6794.2332 877Target enthalpy (eV/cell) -6850.9473 878 879 ==================================== 880 Begin CG opt. move = 4 881 ==================================== 882 883outcell: Unit cell vectors (Ang): 884 10.860000 0.000000 0.000000 885 0.000000 10.860000 0.000000 886 0.000000 0.000000 10.860000 887 888outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 889outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 890outcell: Cell volume (Ang**3) : 1280.8241 891Gamma-point calculation with multiply-connected orbital pairs 892Folding of H and S implicitly performed 893<dSpData1D:S at geom step 4 894 <sparsity:sparsity for geom step 4 895 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9966, refcount: 7> 896 <dData1D:(new from dSpData1D) n=9966, refcount: 1> 897refcount: 1> 898new_DM -- step: 5 899Re-using DM from previous geometries... 900Number of DMs in history: 1 901 DM extrapolation coefficients: 9021 1.00000 903New DM after history re-use: 904<dSpData2D:SpM extrapolated using coords 905 <sparsity:sparsity for geom step 4 906 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9966, refcount: 9> 907 <dData2D:(temp array for extrapolation) n=9966 m=1, refcount: 1> 908refcount: 1> 909No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 910New grid distribution: 1 911 1 1: 24 1: 12 1: 6 912 2 1: 24 1: 12 7: 12 913 3 1: 24 1: 12 13: 18 914 4 1: 24 1: 12 19: 24 915 5 1: 24 13: 24 1: 6 916 6 1: 24 13: 24 7: 12 917 7 1: 24 13: 24 13: 18 918 8 1: 24 13: 24 19: 24 919 920InitMesh: MESH = 48 x 48 x 48 = 110592 921InitMesh: (bp) = 24 x 24 x 24 = 13824 922InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 923ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 924New grid distribution: 2 925 1 1: 12 13: 24 13: 24 926 2 13: 24 1: 12 1: 12 927 3 13: 24 1: 12 13: 24 928 4 13: 24 13: 24 1: 12 929 5 1: 12 1: 12 13: 24 930 6 1: 12 1: 12 1: 12 931 7 13: 24 13: 24 13: 24 932 8 1: 12 13: 24 1: 12 933New grid distribution: 3 934 1 1: 12 13: 24 13: 24 935 2 13: 24 1: 12 1: 12 936 3 13: 24 1: 12 13: 24 937 4 13: 24 13: 24 1: 12 938 5 1: 12 1: 12 13: 24 939 6 1: 12 1: 12 1: 12 940 7 13: 24 13: 24 13: 24 941 8 1: 12 13: 24 1: 12 942Setting up quadratic distribution... 943ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 944PhiOnMesh: Number of (b)points on node 0 = 1728 945PhiOnMesh: nlist on node 0 = 50113 946 947 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 948 scf: 1 -6850.741430 -6850.743401 -6850.778059 0.081096 -3.479601 0.881961 949 scf: 2 -6849.233997 -6850.306560 -6850.341217 0.056407 -3.088489 2.256568 950 scf: 3 -6850.898819 -6850.793312 -6850.827970 0.041644 -3.371329 0.094100 951 scf: 4 -6850.793867 -6850.793635 -6850.828292 0.002020 -3.363033 0.028486 952 scf: 5 -6850.793740 -6850.793693 -6850.828351 0.001047 -3.359666 0.004601 953 scf: 6 -6850.793710 -6850.793702 -6850.828359 0.000213 -3.358690 0.000816 954 955SCF Convergence by DM+H criterion 956max |DM_out - DM_in| : 0.0002125156 957max |H_out - H_in| (eV) : 0.0008161407 958SCF cycle converged after 6 iterations 959 960Using DM_out to compute the final energy and forces 961No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 962 963siesta: E_KS(eV) = -6850.7937 964 965siesta: Atomic forces (eV/Ang): 966---------------------------------------- 967 Tot -0.000000 -0.000000 0.000000 968---------------------------------------- 969 Max 0.923848 970 Res 0.325253 sqrt( Sum f_i^2 / 3N ) 971---------------------------------------- 972 Max 0.923848 constrained 973 974Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -70.45 -70.45 -70.45 2.41 2.41 2.41 975(Free)E + p*V (eV/cell) -6794.5080 976Target enthalpy (eV/cell) -6850.8284 977 978 ==================================== 979 Begin CG opt. move = 5 980 ==================================== 981 982outcell: Unit cell vectors (Ang): 983 10.860000 0.000000 0.000000 984 0.000000 10.860000 0.000000 985 0.000000 0.000000 10.860000 986 987outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 988outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 989outcell: Cell volume (Ang**3) : 1280.8241 990Gamma-point calculation with multiply-connected orbital pairs 991Folding of H and S implicitly performed 992<dSpData1D:S at geom step 5 993 <sparsity:sparsity for geom step 5 994 nrows_g=257 nrows=48 sparsity=.1513 nnzs=9991, refcount: 7> 995 <dData1D:(new from dSpData1D) n=9991, refcount: 1> 996refcount: 1> 997new_DM -- step: 6 998Re-using DM from previous geometries... 999Number of DMs in history: 1 1000 DM extrapolation coefficients: 10011 1.00000 1002New DM after history re-use: 1003<dSpData2D:SpM extrapolated using coords 1004 <sparsity:sparsity for geom step 5 1005 nrows_g=257 nrows=48 sparsity=.1513 nnzs=9991, refcount: 9> 1006 <dData2D:(temp array for extrapolation) n=9991 m=1, refcount: 1> 1007refcount: 1> 1008No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 69 1009New grid distribution: 1 1010 1 1: 24 1: 12 1: 6 1011 2 1: 24 1: 12 7: 12 1012 3 1: 24 1: 12 13: 18 1013 4 1: 24 1: 12 19: 24 1014 5 1: 24 13: 24 1: 6 1015 6 1: 24 13: 24 7: 12 1016 7 1: 24 13: 24 13: 18 1017 8 1: 24 13: 24 19: 24 1018 1019InitMesh: MESH = 48 x 48 x 48 = 110592 1020InitMesh: (bp) = 24 x 24 x 24 = 13824 1021InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1022ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1023New grid distribution: 2 1024 1 1: 12 13: 24 13: 24 1025 2 13: 24 1: 12 1: 12 1026 3 13: 24 1: 12 13: 24 1027 4 13: 24 13: 24 1: 12 1028 5 1: 12 1: 12 13: 24 1029 6 1: 12 1: 12 1: 12 1030 7 13: 24 13: 24 13: 24 1031 8 1: 12 13: 24 1: 12 1032New grid distribution: 3 1033 1 1: 12 13: 24 13: 24 1034 2 13: 24 1: 12 1: 12 1035 3 13: 24 1: 12 13: 24 1036 4 13: 24 13: 24 1: 12 1037 5 1: 12 1: 12 13: 24 1038 6 1: 12 1: 12 1: 12 1039 7 13: 24 13: 24 13: 24 1040 8 1: 12 13: 24 1: 12 1041Setting up quadratic distribution... 1042ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1043PhiOnMesh: Number of (b)points on node 0 = 1728 1044PhiOnMesh: nlist on node 0 = 50148 1045 1046 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1047 scf: 1 -6850.693732 -6850.927688 -6850.962346 0.032039 -3.116413 1.179470 1048 scf: 2 -6848.912810 -6850.341282 -6850.375941 0.070391 -3.584557 2.955221 1049 scf: 3 -6851.133083 -6850.989321 -6851.023979 0.051477 -3.234453 0.091534 1050 scf: 4 -6850.989718 -6850.989547 -6851.024204 0.002501 -3.239324 0.035130 1051 scf: 5 -6850.989610 -6850.989583 -6851.024241 0.001428 -3.241671 0.006042 1052 scf: 6 -6850.989590 -6850.989587 -6851.024244 0.000344 -3.242111 0.000641 1053 1054SCF Convergence by DM+H criterion 1055max |DM_out - DM_in| : 0.0003441970 1056max |H_out - H_in| (eV) : 0.0006413630 1057SCF cycle converged after 6 iterations 1058 1059Using DM_out to compute the final energy and forces 1060No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 69 1061 1062siesta: E_KS(eV) = -6850.9896 1063 1064siesta: Atomic forces (eV/Ang): 1065---------------------------------------- 1066 Tot -0.000000 0.000000 -0.000000 1067---------------------------------------- 1068 Max 0.774110 1069 Res 0.240771 sqrt( Sum f_i^2 / 3N ) 1070---------------------------------------- 1071 Max 0.774110 constrained 1072 1073Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -70.56 -70.56 -70.56 0.40 0.40 0.40 1074(Free)E + p*V (eV/cell) -6794.6202 1075Target enthalpy (eV/cell) -6851.0242 1076 1077cgvc: Finished line minimization 1. Mean atomic displacement = 0.1024 1078 1079 ==================================== 1080 Begin CG opt. move = 6 1081 ==================================== 1082 1083outcell: Unit cell vectors (Ang): 1084 10.860000 0.000000 0.000000 1085 0.000000 10.860000 0.000000 1086 0.000000 0.000000 10.860000 1087 1088outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1089outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1090outcell: Cell volume (Ang**3) : 1280.8241 1091Gamma-point calculation with multiply-connected orbital pairs 1092Folding of H and S implicitly performed 1093<dSpData1D:S at geom step 6 1094 <sparsity:sparsity for geom step 6 1095 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9966, refcount: 7> 1096 <dData1D:(new from dSpData1D) n=9966, refcount: 1> 1097refcount: 1> 1098new_DM -- step: 7 1099Re-using DM from previous geometries... 1100Number of DMs in history: 1 1101 DM extrapolation coefficients: 11021 1.00000 1103New DM after history re-use: 1104<dSpData2D:SpM extrapolated using coords 1105 <sparsity:sparsity for geom step 6 1106 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9966, refcount: 9> 1107 <dData2D:(temp array for extrapolation) n=9966 m=1, refcount: 1> 1108refcount: 1> 1109No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1110New grid distribution: 1 1111 1 1: 24 1: 12 1: 6 1112 2 1: 24 1: 12 7: 12 1113 3 1: 24 1: 12 13: 18 1114 4 1: 24 1: 12 19: 24 1115 5 1: 24 13: 24 1: 6 1116 6 1: 24 13: 24 7: 12 1117 7 1: 24 13: 24 13: 18 1118 8 1: 24 13: 24 19: 24 1119 1120InitMesh: MESH = 48 x 48 x 48 = 110592 1121InitMesh: (bp) = 24 x 24 x 24 = 13824 1122InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1123ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1124New grid distribution: 2 1125 1 1: 12 13: 24 13: 24 1126 2 13: 24 1: 12 1: 12 1127 3 13: 24 1: 12 13: 24 1128 4 13: 24 13: 24 1: 12 1129 5 1: 12 1: 12 13: 24 1130 6 1: 12 1: 12 1: 12 1131 7 13: 24 13: 24 13: 24 1132 8 1: 12 13: 24 1: 12 1133New grid distribution: 3 1134 1 1: 12 13: 24 13: 24 1135 2 13: 24 1: 12 1: 12 1136 3 13: 24 1: 12 13: 24 1137 4 13: 24 13: 24 1: 12 1138 5 1: 12 1: 12 13: 24 1139 6 1: 12 1: 12 1: 12 1140 7 13: 24 13: 24 13: 24 1141 8 1: 12 13: 24 1: 12 1142Setting up quadratic distribution... 1143ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1144PhiOnMesh: Number of (b)points on node 0 = 1728 1145PhiOnMesh: nlist on node 0 = 50289 1146 1147 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1148 scf: 1 -6848.082301 -6850.130729 -6850.165387 0.204447 -3.375673 2.599607 1149 scf: 2 -6825.914537 -6842.825416 -6842.906449 0.327914 -2.272826 9.889150 1150 scf: 3 -6851.920938 -6850.712155 -6850.746813 0.256220 -3.010037 0.457284 1151 scf: 4 -6850.740164 -6850.731586 -6850.766243 0.013203 -2.945678 0.049280 1152 scf: 5 -6850.732156 -6850.732085 -6850.766742 0.002684 -2.933268 0.042496 1153 scf: 6 -6850.732289 -6850.732222 -6850.766879 0.001345 -2.938332 0.003047 1154 scf: 7 -6850.732238 -6850.732231 -6850.766888 0.000303 -2.938798 0.001137 1155 scf: 8 -6850.732233 -6850.732232 -6850.766889 0.000105 -2.938890 0.000893 1156 1157SCF Convergence by DM+H criterion 1158max |DM_out - DM_in| : 0.0001053706 1159max |H_out - H_in| (eV) : 0.0008931413 1160SCF cycle converged after 8 iterations 1161 1162Using DM_out to compute the final energy and forces 1163No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1164 1165siesta: E_KS(eV) = -6850.7322 1166 1167siesta: Atomic forces (eV/Ang): 1168---------------------------------------- 1169 Tot -0.000000 0.000000 -0.000000 1170---------------------------------------- 1171 Max 1.070974 1172 Res 0.363151 sqrt( Sum f_i^2 / 3N ) 1173---------------------------------------- 1174 Max 1.070974 constrained 1175 1176Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -71.04 -71.04 -71.04 -6.67 -6.67 -6.67 1177(Free)E + p*V (eV/cell) -6793.9725 1178Target enthalpy (eV/cell) -6850.7669 1179 1180 ==================================== 1181 Begin CG opt. move = 7 1182 ==================================== 1183 1184outcell: Unit cell vectors (Ang): 1185 10.860000 0.000000 0.000000 1186 0.000000 10.860000 0.000000 1187 0.000000 0.000000 10.860000 1188 1189outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1190outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1191outcell: Cell volume (Ang**3) : 1280.8241 1192Gamma-point calculation with multiply-connected orbital pairs 1193Folding of H and S implicitly performed 1194<dSpData1D:S at geom step 7 1195 <sparsity:sparsity for geom step 7 1196 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 7> 1197 <dData1D:(new from dSpData1D) n=9964, refcount: 1> 1198refcount: 1> 1199new_DM -- step: 8 1200Re-using DM from previous geometries... 1201Number of DMs in history: 1 1202 DM extrapolation coefficients: 12031 1.00000 1204New DM after history re-use: 1205<dSpData2D:SpM extrapolated using coords 1206 <sparsity:sparsity for geom step 7 1207 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 9> 1208 <dData2D:(temp array for extrapolation) n=9964 m=1, refcount: 1> 1209refcount: 1> 1210No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1211New grid distribution: 1 1212 1 1: 24 1: 12 1: 6 1213 2 1: 24 1: 12 7: 12 1214 3 1: 24 1: 12 13: 18 1215 4 1: 24 1: 12 19: 24 1216 5 1: 24 13: 24 1: 6 1217 6 1: 24 13: 24 7: 12 1218 7 1: 24 13: 24 13: 18 1219 8 1: 24 13: 24 19: 24 1220 1221InitMesh: MESH = 48 x 48 x 48 = 110592 1222InitMesh: (bp) = 24 x 24 x 24 = 13824 1223InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1224ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1225New grid distribution: 2 1226 1 1: 12 13: 24 13: 24 1227 2 13: 24 1: 12 1: 12 1228 3 13: 24 1: 12 13: 24 1229 4 13: 24 13: 24 1: 12 1230 5 1: 12 1: 12 13: 24 1231 6 1: 12 1: 12 1: 12 1232 7 13: 24 13: 24 13: 24 1233 8 1: 12 13: 24 1: 12 1234New grid distribution: 3 1235 1 1: 12 13: 24 13: 24 1236 2 13: 24 1: 12 1: 12 1237 3 13: 24 1: 12 13: 24 1238 4 13: 24 13: 24 1: 12 1239 5 1: 12 1: 12 13: 24 1240 6 1: 12 1: 12 1: 12 1241 7 13: 24 13: 24 13: 24 1242 8 1: 12 13: 24 1: 12 1243Setting up quadratic distribution... 1244ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1245PhiOnMesh: Number of (b)points on node 0 = 1728 1246PhiOnMesh: nlist on node 0 = 50224 1247 1248 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1249 scf: 1 -6850.743498 -6851.027452 -6851.062109 0.123040 -2.857185 1.684155 1250 scf: 2 -6845.014139 -6849.311324 -6849.349968 0.168723 -3.801460 5.117224 1251 scf: 3 -6851.726185 -6851.260160 -6851.294817 0.120541 -3.091029 0.054543 1252 scf: 4 -6851.262113 -6851.261278 -6851.295935 0.002381 -3.097294 0.032506 1253 scf: 5 -6851.261602 -6851.261470 -6851.296127 0.001722 -3.098667 0.009925 1254 scf: 6 -6851.261498 -6851.261485 -6851.296142 0.000452 -3.097940 0.000771 1255 1256SCF Convergence by DM+H criterion 1257max |DM_out - DM_in| : 0.0004520913 1258max |H_out - H_in| (eV) : 0.0007705500 1259SCF cycle converged after 6 iterations 1260 1261Using DM_out to compute the final energy and forces 1262No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1263 1264siesta: E_KS(eV) = -6851.2615 1265 1266siesta: Atomic forces (eV/Ang): 1267---------------------------------------- 1268 Tot -0.000000 -0.000000 0.000000 1269---------------------------------------- 1270 Max 0.212266 1271 Res 0.103964 sqrt( Sum f_i^2 / 3N ) 1272---------------------------------------- 1273 Max 0.212266 constrained 1274 1275Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -69.49 -69.49 -69.49 -3.08 -3.08 -3.08 1276(Free)E + p*V (eV/cell) -6795.7460 1277Target enthalpy (eV/cell) -6851.2961 1278 1279cgvc: Finished line minimization 2. Mean atomic displacement = 0.0461 1280 1281 ==================================== 1282 Begin CG opt. move = 8 1283 ==================================== 1284 1285outcell: Unit cell vectors (Ang): 1286 10.860000 0.000000 0.000000 1287 0.000000 10.860000 0.000000 1288 0.000000 0.000000 10.860000 1289 1290outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1291outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1292outcell: Cell volume (Ang**3) : 1280.8241 1293Gamma-point calculation with multiply-connected orbital pairs 1294Folding of H and S implicitly performed 1295<dSpData1D:S at geom step 8 1296 <sparsity:sparsity for geom step 8 1297 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 7> 1298 <dData1D:(new from dSpData1D) n=9964, refcount: 1> 1299refcount: 1> 1300new_DM -- step: 9 1301Re-using DM from previous geometries... 1302Number of DMs in history: 1 1303 DM extrapolation coefficients: 13041 1.00000 1305New DM after history re-use: 1306<dSpData2D:SpM extrapolated using coords 1307 <sparsity:sparsity for geom step 8 1308 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 9> 1309 <dData2D:(temp array for extrapolation) n=9964 m=1, refcount: 1> 1310refcount: 1> 1311No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1312New grid distribution: 1 1313 1 1: 24 1: 12 1: 6 1314 2 1: 24 1: 12 7: 12 1315 3 1: 24 1: 12 13: 18 1316 4 1: 24 1: 12 19: 24 1317 5 1: 24 13: 24 1: 6 1318 6 1: 24 13: 24 7: 12 1319 7 1: 24 13: 24 13: 18 1320 8 1: 24 13: 24 19: 24 1321 1322InitMesh: MESH = 48 x 48 x 48 = 110592 1323InitMesh: (bp) = 24 x 24 x 24 = 13824 1324InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1325ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1326New grid distribution: 2 1327 1 1: 12 13: 24 13: 24 1328 2 13: 24 1: 12 1: 12 1329 3 13: 24 1: 12 13: 24 1330 4 13: 24 13: 24 1: 12 1331 5 1: 12 1: 12 13: 24 1332 6 1: 12 1: 12 1: 12 1333 7 13: 24 13: 24 13: 24 1334 8 1: 12 13: 24 1: 12 1335New grid distribution: 3 1336 1 1: 12 13: 24 13: 24 1337 2 13: 24 1: 12 1: 12 1338 3 13: 24 1: 12 13: 24 1339 4 13: 24 13: 24 1: 12 1340 5 1: 12 1: 12 13: 24 1341 6 1: 12 1: 12 1: 12 1342 7 13: 24 13: 24 13: 24 1343 8 1: 12 13: 24 1: 12 1344Setting up quadratic distribution... 1345ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1346PhiOnMesh: Number of (b)points on node 0 = 1728 1347PhiOnMesh: nlist on node 0 = 50203 1348 1349 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1350 scf: 1 -6850.815737 -6851.139413 -6851.174070 0.028731 -3.111593 0.597766 1351 scf: 2 -6849.445549 -6850.663835 -6850.698492 0.046872 -2.840638 2.377507 1352 scf: 3 -6851.338719 -6851.215389 -6851.250046 0.037914 -3.053153 0.033355 1353 scf: 4 -6851.216465 -6851.216042 -6851.250699 0.001082 -3.052697 0.021139 1354 scf: 5 -6851.216229 -6851.216152 -6851.250809 0.000942 -3.054030 0.002112 1355 scf: 6 -6851.216168 -6851.216161 -6851.250818 0.000162 -3.054016 0.000710 1356 1357SCF Convergence by DM+H criterion 1358max |DM_out - DM_in| : 0.0001621244 1359max |H_out - H_in| (eV) : 0.0007100734 1360SCF cycle converged after 6 iterations 1361 1362Using DM_out to compute the final energy and forces 1363No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1364 1365siesta: E_KS(eV) = -6851.2162 1366 1367siesta: Atomic forces (eV/Ang): 1368---------------------------------------- 1369 Tot 0.000000 -0.000000 -0.000000 1370---------------------------------------- 1371 Max 0.334458 1372 Res 0.157860 sqrt( Sum f_i^2 / 3N ) 1373---------------------------------------- 1374 Max 0.334458 constrained 1375 1376Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -70.39 -70.39 -70.39 -3.42 -3.42 -3.42 1377(Free)E + p*V (eV/cell) -6794.9827 1378Target enthalpy (eV/cell) -6851.2508 1379 1380 ==================================== 1381 Begin CG opt. move = 9 1382 ==================================== 1383 1384outcell: Unit cell vectors (Ang): 1385 10.860000 0.000000 0.000000 1386 0.000000 10.860000 0.000000 1387 0.000000 0.000000 10.860000 1388 1389outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1390outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1391outcell: Cell volume (Ang**3) : 1280.8241 1392Gamma-point calculation with multiply-connected orbital pairs 1393Folding of H and S implicitly performed 1394<dSpData1D:S at geom step 9 1395 <sparsity:sparsity for geom step 9 1396 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 7> 1397 <dData1D:(new from dSpData1D) n=9964, refcount: 1> 1398refcount: 1> 1399new_DM -- step: 10 1400Re-using DM from previous geometries... 1401Number of DMs in history: 1 1402 DM extrapolation coefficients: 14031 1.00000 1404New DM after history re-use: 1405<dSpData2D:SpM extrapolated using coords 1406 <sparsity:sparsity for geom step 9 1407 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 9> 1408 <dData2D:(temp array for extrapolation) n=9964 m=1, refcount: 1> 1409refcount: 1> 1410No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1411New grid distribution: 1 1412 1 1: 24 1: 12 1: 6 1413 2 1: 24 1: 12 7: 12 1414 3 1: 24 1: 12 13: 18 1415 4 1: 24 1: 12 19: 24 1416 5 1: 24 13: 24 1: 6 1417 6 1: 24 13: 24 7: 12 1418 7 1: 24 13: 24 13: 18 1419 8 1: 24 13: 24 19: 24 1420 1421InitMesh: MESH = 48 x 48 x 48 = 110592 1422InitMesh: (bp) = 24 x 24 x 24 = 13824 1423InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1424ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1425New grid distribution: 2 1426 1 1: 12 13: 24 13: 24 1427 2 13: 24 1: 12 1: 12 1428 3 13: 24 1: 12 13: 24 1429 4 13: 24 13: 24 1: 12 1430 5 1: 12 1: 12 13: 24 1431 6 1: 12 1: 12 1: 12 1432 7 13: 24 13: 24 13: 24 1433 8 1: 12 13: 24 1: 12 1434New grid distribution: 3 1435 1 1: 12 13: 24 13: 24 1436 2 13: 24 1: 12 1: 12 1437 3 13: 24 1: 12 13: 24 1438 4 13: 24 13: 24 1: 12 1439 5 1: 12 1: 12 13: 24 1440 6 1: 12 1: 12 1: 12 1441 7 13: 24 13: 24 13: 24 1442 8 1: 12 13: 24 1: 12 1443Setting up quadratic distribution... 1444ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1445PhiOnMesh: Number of (b)points on node 0 = 1728 1446PhiOnMesh: nlist on node 0 = 50277 1447 1448 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1449 scf: 1 -6851.276747 -6851.283548 -6851.318206 0.016902 -3.043437 0.363110 1450 scf: 2 -6850.704347 -6851.121671 -6851.156328 0.026312 -3.218707 1.377481 1451 scf: 3 -6851.354383 -6851.310120 -6851.344778 0.020719 -3.079545 0.021910 1452 scf: 4 -6851.310469 -6851.310323 -6851.344980 0.000734 -3.078713 0.013786 1453 scf: 5 -6851.310390 -6851.310363 -6851.345020 0.000606 -3.077645 0.001358 1454 scf: 6 -6851.310368 -6851.310366 -6851.345023 0.000089 -3.077774 0.000387 1455 1456SCF Convergence by DM+H criterion 1457max |DM_out - DM_in| : 0.0000894833 1458max |H_out - H_in| (eV) : 0.0003868019 1459SCF cycle converged after 6 iterations 1460 1461Using DM_out to compute the final energy and forces 1462No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1463 1464siesta: E_KS(eV) = -6851.3104 1465 1466siesta: Atomic forces (eV/Ang): 1467---------------------------------------- 1468 Tot 0.000000 0.000000 0.000000 1469---------------------------------------- 1470 Max 0.112171 1471 Res 0.054244 sqrt( Sum f_i^2 / 3N ) 1472---------------------------------------- 1473 Max 0.112171 constrained 1474 1475Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -69.85 -69.85 -69.85 -3.12 -3.12 -3.12 1476(Free)E + p*V (eV/cell) -6795.5057 1477Target enthalpy (eV/cell) -6851.3450 1478 1479cgvc: Finished line minimization 3. Mean atomic displacement = 0.0190 1480 1481 ==================================== 1482 Begin CG opt. move = 10 1483 ==================================== 1484 1485outcell: Unit cell vectors (Ang): 1486 10.860000 0.000000 0.000000 1487 0.000000 10.860000 0.000000 1488 0.000000 0.000000 10.860000 1489 1490outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1491outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1492outcell: Cell volume (Ang**3) : 1280.8241 1493Gamma-point calculation with multiply-connected orbital pairs 1494Folding of H and S implicitly performed 1495<dSpData1D:S at geom step 10 1496 <sparsity:sparsity for geom step 10 1497 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9966, refcount: 7> 1498 <dData1D:(new from dSpData1D) n=9966, refcount: 1> 1499refcount: 1> 1500new_DM -- step: 11 1501Re-using DM from previous geometries... 1502Number of DMs in history: 1 1503 DM extrapolation coefficients: 15041 1.00000 1505New DM after history re-use: 1506<dSpData2D:SpM extrapolated using coords 1507 <sparsity:sparsity for geom step 10 1508 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9966, refcount: 9> 1509 <dData2D:(temp array for extrapolation) n=9966 m=1, refcount: 1> 1510refcount: 1> 1511No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1512New grid distribution: 1 1513 1 1: 24 1: 12 1: 6 1514 2 1: 24 1: 12 7: 12 1515 3 1: 24 1: 12 13: 18 1516 4 1: 24 1: 12 19: 24 1517 5 1: 24 13: 24 1: 6 1518 6 1: 24 13: 24 7: 12 1519 7 1: 24 13: 24 13: 18 1520 8 1: 24 13: 24 19: 24 1521 1522InitMesh: MESH = 48 x 48 x 48 = 110592 1523InitMesh: (bp) = 24 x 24 x 24 = 13824 1524InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1525ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1526New grid distribution: 2 1527 1 1: 12 13: 24 13: 24 1528 2 13: 24 1: 12 1: 12 1529 3 13: 24 1: 12 13: 24 1530 4 13: 24 13: 24 1: 12 1531 5 1: 12 1: 12 13: 24 1532 6 1: 12 1: 12 1: 12 1533 7 13: 24 13: 24 13: 24 1534 8 1: 12 13: 24 1: 12 1535New grid distribution: 3 1536 1 1: 12 13: 24 13: 24 1537 2 13: 24 1: 12 1: 12 1538 3 13: 24 1: 12 13: 24 1539 4 13: 24 13: 24 1: 12 1540 5 1: 12 1: 12 13: 24 1541 6 1: 12 1: 12 1: 12 1542 7 13: 24 13: 24 13: 24 1543 8 1: 12 13: 24 1: 12 1544Setting up quadratic distribution... 1545ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1546PhiOnMesh: Number of (b)points on node 0 = 1728 1547PhiOnMesh: nlist on node 0 = 50240 1548 1549 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1550 scf: 1 -6851.273222 -6851.299409 -6851.334067 0.023283 -3.066629 0.143862 1551 scf: 2 -6851.224362 -6851.283162 -6851.317820 0.021484 -3.146614 0.181197 1552 scf: 3 -6851.318654 -6851.309815 -6851.344472 0.013182 -3.098042 0.017076 1553 scf: 4 -6851.309914 -6851.309878 -6851.344535 0.000438 -3.097511 0.005543 1554 scf: 5 -6851.309896 -6851.309888 -6851.344545 0.000222 -3.097438 0.004418 1555 scf: 6 -6851.309893 -6851.309891 -6851.344548 0.000160 -3.096974 0.000652 1556 1557SCF Convergence by DM+H criterion 1558max |DM_out - DM_in| : 0.0001596387 1559max |H_out - H_in| (eV) : 0.0006518858 1560SCF cycle converged after 6 iterations 1561 1562Using DM_out to compute the final energy and forces 1563No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1564 1565siesta: E_KS(eV) = -6851.3099 1566 1567siesta: Atomic forces (eV/Ang): 1568---------------------------------------- 1569 Tot 0.000000 -0.000000 -0.000000 1570---------------------------------------- 1571 Max 0.206465 1572 Res 0.071275 sqrt( Sum f_i^2 / 3N ) 1573---------------------------------------- 1574 Max 0.206465 constrained 1575 1576Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -69.68 -69.68 -69.68 -2.06 -2.06 -2.06 1577(Free)E + p*V (eV/cell) -6795.6390 1578Target enthalpy (eV/cell) -6851.3445 1579 1580 ==================================== 1581 Begin CG opt. move = 11 1582 ==================================== 1583 1584outcell: Unit cell vectors (Ang): 1585 10.860000 0.000000 0.000000 1586 0.000000 10.860000 0.000000 1587 0.000000 0.000000 10.860000 1588 1589outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1590outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1591outcell: Cell volume (Ang**3) : 1280.8241 1592Gamma-point calculation with multiply-connected orbital pairs 1593Folding of H and S implicitly performed 1594<dSpData1D:S at geom step 11 1595 <sparsity:sparsity for geom step 11 1596 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 7> 1597 <dData1D:(new from dSpData1D) n=9964, refcount: 1> 1598refcount: 1> 1599new_DM -- step: 12 1600Re-using DM from previous geometries... 1601Number of DMs in history: 1 1602 DM extrapolation coefficients: 16031 1.00000 1604New DM after history re-use: 1605<dSpData2D:SpM extrapolated using coords 1606 <sparsity:sparsity for geom step 11 1607 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 9> 1608 <dData2D:(temp array for extrapolation) n=9964 m=1, refcount: 1> 1609refcount: 1> 1610No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1611New grid distribution: 1 1612 1 1: 24 1: 12 1: 6 1613 2 1: 24 1: 12 7: 12 1614 3 1: 24 1: 12 13: 18 1615 4 1: 24 1: 12 19: 24 1616 5 1: 24 13: 24 1: 6 1617 6 1: 24 13: 24 7: 12 1618 7 1: 24 13: 24 13: 18 1619 8 1: 24 13: 24 19: 24 1620 1621InitMesh: MESH = 48 x 48 x 48 = 110592 1622InitMesh: (bp) = 24 x 24 x 24 = 13824 1623InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1624ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1625New grid distribution: 2 1626 1 1: 12 13: 24 13: 24 1627 2 13: 24 1: 12 1: 12 1628 3 13: 24 1: 12 13: 24 1629 4 13: 24 13: 24 1: 12 1630 5 1: 12 1: 12 13: 24 1631 6 1: 12 1: 12 1: 12 1632 7 13: 24 13: 24 13: 24 1633 8 1: 12 13: 24 1: 12 1634New grid distribution: 3 1635 1 1: 12 13: 24 13: 24 1636 2 13: 24 1: 12 1: 12 1637 3 13: 24 1: 12 13: 24 1638 4 13: 24 13: 24 1: 12 1639 5 1: 12 1: 12 13: 24 1640 6 1: 12 1: 12 1: 12 1641 7 13: 24 13: 24 13: 24 1642 8 1: 12 13: 24 1: 12 1643Setting up quadratic distribution... 1644ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1645PhiOnMesh: Number of (b)points on node 0 = 1728 1646PhiOnMesh: nlist on node 0 = 50294 1647 1648 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1649 scf: 1 -6851.313679 -6851.322874 -6851.357531 0.011556 -3.102095 0.073329 1650 scf: 2 -6851.303882 -6851.318737 -6851.353395 0.010976 -3.061464 0.096661 1651 scf: 3 -6851.327705 -6851.325469 -6851.360127 0.006803 -3.086235 0.007694 1652 scf: 4 -6851.325494 -6851.325485 -6851.360142 0.000219 -3.086404 0.002664 1653 scf: 5 -6851.325489 -6851.325487 -6851.360144 0.000104 -3.086434 0.002210 1654 scf: 6 -6851.325488 -6851.325488 -6851.360145 0.000077 -3.086669 0.000326 1655 1656SCF Convergence by DM+H criterion 1657max |DM_out - DM_in| : 0.0000770931 1658max |H_out - H_in| (eV) : 0.0003263134 1659SCF cycle converged after 6 iterations 1660 1661Using DM_out to compute the final energy and forces 1662No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1663 1664siesta: E_KS(eV) = -6851.3255 1665 1666siesta: Atomic forces (eV/Ang): 1667---------------------------------------- 1668 Tot 0.000000 -0.000000 -0.000000 1669---------------------------------------- 1670 Max 0.051138 1671 Res 0.025230 sqrt( Sum f_i^2 / 3N ) 1672---------------------------------------- 1673 Max 0.051138 constrained 1674 1675Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -70.22 -70.22 -70.22 -2.65 -2.65 -2.65 1676(Free)E + p*V (eV/cell) -6795.2266 1677Target enthalpy (eV/cell) -6851.3601 1678 1679cgvc: Finished line minimization 4. Mean atomic displacement = 0.0095 1680 1681 ==================================== 1682 Begin CG opt. move = 12 1683 ==================================== 1684 1685outcell: Unit cell vectors (Ang): 1686 10.860000 0.000000 0.000000 1687 0.000000 10.860000 0.000000 1688 0.000000 0.000000 10.860000 1689 1690outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1691outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1692outcell: Cell volume (Ang**3) : 1280.8241 1693Gamma-point calculation with multiply-connected orbital pairs 1694Folding of H and S implicitly performed 1695<dSpData1D:S at geom step 12 1696 <sparsity:sparsity for geom step 12 1697 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 7> 1698 <dData1D:(new from dSpData1D) n=9964, refcount: 1> 1699refcount: 1> 1700new_DM -- step: 13 1701Re-using DM from previous geometries... 1702Number of DMs in history: 1 1703 DM extrapolation coefficients: 17041 1.00000 1705New DM after history re-use: 1706<dSpData2D:SpM extrapolated using coords 1707 <sparsity:sparsity for geom step 12 1708 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 9> 1709 <dData2D:(temp array for extrapolation) n=9964 m=1, refcount: 1> 1710refcount: 1> 1711No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1712New grid distribution: 1 1713 1 1: 24 1: 12 1: 6 1714 2 1: 24 1: 12 7: 12 1715 3 1: 24 1: 12 13: 18 1716 4 1: 24 1: 12 19: 24 1717 5 1: 24 13: 24 1: 6 1718 6 1: 24 13: 24 7: 12 1719 7 1: 24 13: 24 13: 18 1720 8 1: 24 13: 24 19: 24 1721 1722InitMesh: MESH = 48 x 48 x 48 = 110592 1723InitMesh: (bp) = 24 x 24 x 24 = 13824 1724InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1725ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1726New grid distribution: 2 1727 1 1: 12 13: 24 13: 24 1728 2 13: 24 1: 12 1: 12 1729 3 13: 24 1: 12 13: 24 1730 4 13: 24 13: 24 1: 12 1731 5 1: 12 1: 12 13: 24 1732 6 1: 12 1: 12 1: 12 1733 7 13: 24 13: 24 13: 24 1734 8 1: 12 13: 24 1: 12 1735New grid distribution: 3 1736 1 1: 12 13: 24 13: 24 1737 2 13: 24 1: 12 1: 12 1738 3 13: 24 1: 12 13: 24 1739 4 13: 24 13: 24 1: 12 1740 5 1: 12 1: 12 13: 24 1741 6 1: 12 1: 12 1: 12 1742 7 13: 24 13: 24 13: 24 1743 8 1: 12 13: 24 1: 12 1744Setting up quadratic distribution... 1745ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1746PhiOnMesh: Number of (b)points on node 0 = 1728 1747PhiOnMesh: nlist on node 0 = 50269 1748 1749 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1750 scf: 1 -6851.299071 -6851.324028 -6851.358685 0.004142 -3.069387 0.051833 1751 scf: 2 -6851.299294 -6851.317992 -6851.352650 0.007443 -3.102444 0.106663 1752 scf: 3 -6851.328818 -6851.326415 -6851.361072 0.004557 -3.083472 0.004454 1753 scf: 4 -6851.326447 -6851.326435 -6851.361093 0.000178 -3.083699 0.002582 1754 scf: 5 -6851.326440 -6851.326438 -6851.361095 0.000066 -3.084103 0.000693 1755 1756SCF Convergence by DM+H criterion 1757max |DM_out - DM_in| : 0.0000663872 1758max |H_out - H_in| (eV) : 0.0006929358 1759SCF cycle converged after 5 iterations 1760 1761Using DM_out to compute the final energy and forces 1762No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1763 1764siesta: E_KS(eV) = -6851.3264 1765 1766siesta: Atomic forces (eV/Ang): 1767---------------------------------------- 1768 Tot 0.000000 0.000000 -0.000000 1769---------------------------------------- 1770 Max 0.078986 1771 Res 0.029317 sqrt( Sum f_i^2 / 3N ) 1772---------------------------------------- 1773 Max 0.078986 constrained 1774 1775Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -69.91 -69.91 -69.91 -2.86 -2.86 -2.86 1776(Free)E + p*V (eV/cell) -6795.4711 1777Target enthalpy (eV/cell) -6851.3611 1778 1779 ==================================== 1780 Begin CG opt. move = 13 1781 ==================================== 1782 1783outcell: Unit cell vectors (Ang): 1784 10.860000 0.000000 0.000000 1785 0.000000 10.860000 0.000000 1786 0.000000 0.000000 10.860000 1787 1788outcell: Cell vector modules (Ang) : 10.860000 10.860000 10.860000 1789outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 1790outcell: Cell volume (Ang**3) : 1280.8241 1791Gamma-point calculation with multiply-connected orbital pairs 1792Folding of H and S implicitly performed 1793<dSpData1D:S at geom step 13 1794 <sparsity:sparsity for geom step 13 1795 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 7> 1796 <dData1D:(new from dSpData1D) n=9964, refcount: 1> 1797refcount: 1> 1798new_DM -- step: 14 1799Re-using DM from previous geometries... 1800Number of DMs in history: 1 1801 DM extrapolation coefficients: 18021 1.00000 1803New DM after history re-use: 1804<dSpData2D:SpM extrapolated using coords 1805 <sparsity:sparsity for geom step 13 1806 nrows_g=257 nrows=48 sparsity=.1509 nnzs=9964, refcount: 9> 1807 <dData2D:(temp array for extrapolation) n=9964 m=1, refcount: 1> 1808refcount: 1> 1809No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1810New grid distribution: 1 1811 1 1: 24 1: 12 1: 6 1812 2 1: 24 1: 12 7: 12 1813 3 1: 24 1: 12 13: 18 1814 4 1: 24 1: 12 19: 24 1815 5 1: 24 13: 24 1: 6 1816 6 1: 24 13: 24 7: 12 1817 7 1: 24 13: 24 13: 18 1818 8 1: 24 13: 24 19: 24 1819 1820InitMesh: MESH = 48 x 48 x 48 = 110592 1821InitMesh: (bp) = 24 x 24 x 24 = 13824 1822InitMesh: Mesh cutoff (required, used) = 40.000 53.991 Ry 1823ExtMesh (bp) on 0 = 56 x 44 x 38 = 93632 1824New grid distribution: 2 1825 1 1: 12 13: 24 13: 24 1826 2 13: 24 1: 12 1: 12 1827 3 13: 24 1: 12 13: 24 1828 4 13: 24 13: 24 1: 12 1829 5 1: 12 1: 12 13: 24 1830 6 1: 12 1: 12 1: 12 1831 7 13: 24 13: 24 13: 24 1832 8 1: 12 13: 24 1: 12 1833New grid distribution: 3 1834 1 1: 12 13: 24 13: 24 1835 2 13: 24 1: 12 1: 12 1836 3 13: 24 1: 12 13: 24 1837 4 13: 24 13: 24 1: 12 1838 5 1: 12 1: 12 13: 24 1839 6 1: 12 1: 12 1: 12 1840 7 13: 24 13: 24 13: 24 1841 8 1: 12 13: 24 1: 12 1842Setting up quadratic distribution... 1843ExtMesh (bp) on 0 = 44 x 44 x 44 = 85184 1844PhiOnMesh: Number of (b)points on node 0 = 1728 1845PhiOnMesh: nlist on node 0 = 50263 1846 1847 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 1848 scf: 1 -6851.334953 -6851.328278 -6851.362935 0.001811 -3.091565 0.022192 1849 scf: 2 -6851.323731 -6851.327165 -6851.361822 0.003184 -3.077579 0.045818 1850 scf: 3 -6851.329150 -6851.328712 -6851.363369 0.001957 -3.085576 0.001901 1851 scf: 4 -6851.328718 -6851.328716 -6851.363373 0.000075 -3.085458 0.001147 1852 scf: 5 -6851.328717 -6851.328716 -6851.363374 0.000030 -3.085279 0.000304 1853 1854SCF Convergence by DM+H criterion 1855max |DM_out - DM_in| : 0.0000300573 1856max |H_out - H_in| (eV) : 0.0003044368 1857SCF cycle converged after 5 iterations 1858 1859Using DM_out to compute the final energy and forces 1860No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 64 60 1861 1862siesta: E_KS(eV) = -6851.3287 1863 1864siesta: Atomic forces (eV/Ang): 1865---------------------------------------- 1866 Tot 0.000000 0.000000 -0.000000 1867---------------------------------------- 1868 Max 0.032035 1869 Res 0.013834 sqrt( Sum f_i^2 / 3N ) 1870---------------------------------------- 1871 Max 0.032035 constrained 1872 1873Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -69.90 -69.90 -69.90 -2.80 -2.80 -2.80 1874(Free)E + p*V (eV/cell) -6795.4845 1875Target enthalpy (eV/cell) -6851.3634 1876 1877outcoor: Relaxed atomic coordinates (scaled): 1878 -0.00034221 -0.00034221 -0.00034221 1 1 Si 1879 0.25034221 0.25034221 0.25034221 1 2 Si 1880 0.00024067 0.50095086 0.50095086 1 3 Si 1881 0.25175684 0.75040939 0.75040939 1 4 Si 1882 0.50095086 0.00024067 0.50095086 1 5 Si 1883 0.75040939 0.25175684 0.75040939 1 6 Si 1884 0.50095086 0.50095086 0.00024067 1 7 Si 1885 0.75040939 0.75040939 0.25175684 1 8 Si 1886 1.00040700 0.00147789 0.00147789 1 9 Si 1887 1.24959300 0.24852211 0.24852211 1 10 Si 1888 1.00024971 0.49631517 0.49631517 1 11 Si 1889 1.25575370 0.74031061 0.74031061 1 12 Si 1890 1.49999725 0.00095171 0.49880874 1 13 Si 1891 1.75119126 0.24904829 0.75000275 1 14 Si 1892 1.49999725 0.49880874 0.00095171 1 15 Si 1893 1.75119126 0.75000275 0.24904829 1 16 Si 1894 0.00147789 1.00040700 0.00147789 1 17 Si 1895 0.24852211 1.24959300 0.24852211 1 18 Si 1896 0.00095171 1.49999725 0.49880874 1 19 Si 1897 0.24904829 1.75119126 0.75000275 1 20 Si 1898 0.49631517 1.00024971 0.49631517 1 21 Si 1899 0.74031061 1.25575370 0.74031061 1 22 Si 1900 0.49880874 1.49999725 0.00095171 1 23 Si 1901 0.75000275 1.75119126 0.24904829 1 24 Si 1902 0.00147789 0.00147789 1.00040700 1 25 Si 1903 0.24852211 0.24852211 1.24959300 1 26 Si 1904 0.00095171 0.49880874 1.49999725 1 27 Si 1905 0.24904829 0.75000275 1.75119126 1 28 Si 1906 0.49880874 0.00095171 1.49999725 1 29 Si 1907 0.75000275 0.24904829 1.75119126 1 30 Si 1908 0.49631517 0.49631517 1.00024971 1 31 Si 1909 0.74031061 0.74031061 1.25575370 1 32 Si 1910 0.99970760 0.99970760 0.00133117 1 33 Si 1911 1.25029240 1.25029240 0.24866883 1 34 Si 1912 1.00153047 1.50114186 0.49776672 1 35 Si 1913 1.24846952 1.75223328 0.74885814 1 36 Si 1914 1.50114186 1.00153047 0.49776672 1 37 Si 1915 1.75223328 1.24846953 0.74885814 1 38 Si 1916 1.49959061 1.49959061 -0.00175684 1 39 Si 1917 1.74904914 1.74904914 0.24975933 1 40 Si 1918 0.99970760 0.00133117 0.99970760 1 41 Si 1919 1.25029240 0.24866883 1.25029240 1 42 Si 1920 1.00153048 0.49776672 1.50114186 1 43 Si 1921 1.24846953 0.74885814 1.75223328 1 44 Si 1922 1.49959061 -0.00175684 1.49959061 1 45 Si 1923 1.74904914 0.24975933 1.74904914 1 46 Si 1924 1.50114186 0.49776672 1.00153048 1 47 Si 1925 1.75223328 0.74885814 1.24846953 1 48 Si 1926 0.00133117 0.99970760 0.99970760 1 49 Si 1927 0.24866883 1.25029240 1.25029240 1 50 Si 1928 -0.00175684 1.49959061 1.49959061 1 51 Si 1929 0.24975933 1.74904914 1.74904914 1 52 Si 1930 0.49776672 1.00153047 1.50114186 1 53 Si 1931 0.74885814 1.24846953 1.75223328 1 54 Si 1932 0.49776672 1.50114186 1.00153047 1 55 Si 1933 0.74885814 1.75223328 1.24846952 1 56 Si 1934 0.95151109 0.95151109 0.95151109 1 57 Si 1935 1.29848891 1.29848891 1.29848891 1 58 Si 1936 0.99424630 1.50968939 1.50968939 1 59 Si 1937 1.24975029 1.75368483 1.75368483 1 60 Si 1938 1.50968939 0.99424630 1.50968939 1 61 Si 1939 1.75368483 1.24975029 1.75368483 1 62 Si 1940 1.50968939 1.50968939 0.99424630 1 63 Si 1941 1.75368483 1.75368483 1.24975029 1 64 Si 1942 1.12500000 1.12500000 1.12500000 2 65 H 1943 1944siesta: Program's energy decomposition (eV): 1945siesta: Ebs = -2384.379941 1946siesta: Eions = 12205.375277 1947siesta: Ena = 3675.796973 1948siesta: Ekin = 2573.420670 1949siesta: Enl = 951.659231 1950siesta: Eso = 0.000000 1951siesta: Edftu = 0.000000 1952siesta: DEna = 213.822075 1953siesta: DUscf = 5.345255 1954siesta: DUext = 0.000000 1955siesta: Exc = -2065.997643 1956siesta: eta*DQ = 0.000000 1957siesta: Emadel = 0.000000 1958siesta: Emeta = 0.000000 1959siesta: Emolmec = 0.000000 1960siesta: Ekinion = 0.000000 1961siesta: Eharris = -6851.328717 1962siesta: Etot = -6851.328716 1963siesta: FreeEng = -6851.363374 1964 1965siesta: Final energy (eV): 1966siesta: Band Struct. = -2384.379941 1967siesta: Kinetic = 2573.420670 1968siesta: Hartree = 405.717250 1969siesta: Edftu = 0.000000 1970siesta: Eso = 0.000000 1971siesta: Ext. field = 0.000000 1972siesta: Exch.-corr. = -2065.997643 1973siesta: Ion-electron = -3075.623987 1974siesta: Ion-ion = -4688.845005 1975siesta: Ekinion = 0.000000 1976siesta: Total = -6851.328716 1977siesta: Fermi = -3.085279 1978 1979siesta: Stress tensor (static) (eV/Ang**3): 1980siesta: -0.043627 -0.001750 -0.001750 1981siesta: -0.001750 -0.043627 -0.001750 1982siesta: -0.001750 -0.001750 -0.043627 1983 1984siesta: Cell volume = 1280.824056 Ang**3 1985 1986siesta: Pressure (static): 1987siesta: Solid Molecule Units 1988siesta: 0.00047516 0.00047171 Ry/Bohr**3 1989siesta: 0.04362726 0.04331036 eV/Ang**3 1990siesta: 69.89933153 69.39159583 kBar 1991(Free)E+ p_basis*V_orbitals = -6834.161075 1992(Free)Eharris+ p_basis*V_orbitals = -6834.161075 1993 1994cite: Please see "sih.bib" for an exhaustive BiBTeX file. 1995cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 1996cite: This calculation has made use of the following articles 1997cite: which are encouraged to be cited in a published work. 1998 Primary SIESTA paper 1999 DOI: www.doi.org/10.1088/0953-8984/14/11/302 2000 2001>> End of run: 22-JAN-2021 23:26:54 2002Job completed 2003[1611354414.870046] [n-62-21-35:27166:0] mpool.c:42 UCX WARN object 0x2745540 was not returned to mpool ucp_requests 2004[1611354414.870415] [n-62-21-35:27159:0] mpool.c:42 UCX WARN object 0x37f1540 was not returned to mpool ucp_requests 2005[1611354414.870917] [n-62-21-35:27156:0] mpool.c:42 UCX WARN object 0x428d700 was not returned to mpool ucp_requests 2006[1611354414.872518] [n-62-21-35:27164:0] mpool.c:42 UCX WARN object 0x3ee2540 was not returned to mpool ucp_requests 2007