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 23:25:14 16 17 *********************** 18 * WELCOME TO SIESTA * 19 *********************** 20 21reinit: Reading from ../sic-slab.fdf 22 23reinit: ----------------------------------------------------------------------- 24reinit: System Name: H-SiC surface 25reinit: ----------------------------------------------------------------------- 26reinit: System Label: sic-slab 27reinit: ----------------------------------------------------------------------- 28 29initatom: Reading input for the pseudopotentials and atomic orbitals ---------- 30Species number: 1 Atomic number: 14 Label: Si.pbe 31Species number: 2 Atomic number: 6 Label: C.pbe 32Species number: 3 Atomic number: 1 Label: H.pbe 33 34Ground state valence configuration: 3s02 3p02 35Reading pseudopotential information in formatted form from Si.pbe.psf 36 37Valence configuration for pseudopotential generation: 383s( 2.00) rc: 1.89 393p( 2.00) rc: 1.89 403d( 0.00) rc: 1.89 414f( 0.00) rc: 1.89 42Ground state valence configuration: 2s02 2p02 43Reading pseudopotential information in formatted form from C.pbe.psf 44 45Valence configuration for pseudopotential generation: 462s( 2.00) rc: 1.49 472p( 2.00) rc: 1.52 483d( 0.00) rc: 1.52 49Ground state valence configuration: 1s01 50Reading pseudopotential information in formatted form from H.pbe.psf 51 52Valence configuration for pseudopotential generation: 531s( 1.00) rc: 1.43 542p( 0.00) rc: 1.25 553d( 0.00) rc: 1.25 564f( 0.00) rc: 1.25 57For Si.pbe, standard SIESTA heuristics set lmxkb to 2 58 (one more than the basis l, including polarization orbitals). 59Use PS.lmax or PS.KBprojectors blocks to override. 60For C.pbe, standard SIESTA heuristics set lmxkb to 2 61 (one more than the basis l, including polarization orbitals). 62Use PS.lmax or PS.KBprojectors blocks to override. 63For H.pbe, standard SIESTA heuristics set lmxkb to 2 64 (one more than the basis l, including polarization orbitals). 65Use PS.lmax or PS.KBprojectors blocks to override. 66 67<basis_specs> 68=============================================================================== 69Si.pbe Z= 14 Mass= 28.090 Charge= 0.33050 70Lmxo=1 Lmxkb= 2 BasisType=split Semic=F 71L=0 Nsemic=0 Cnfigmx=3 72 i=1 nzeta=1 polorb=0 (3s) 73 splnorm: 0.15000 74 vcte: 175.72 75 rinn: 6.2327 76 qcoe: 0.0000 77 qyuk: 0.0000 78 qwid: 0.10000E-01 79 rcs: 6.2845 80 lambdas: 1.0000 81L=1 Nsemic=0 Cnfigmx=3 82 i=1 nzeta=1 polorb=0 (3p) 83 splnorm: 0.15000 84 vcte: 27.011 85 rinn: 6.3612 86 qcoe: 0.0000 87 qyuk: 0.0000 88 qwid: 0.10000E-01 89 rcs: 7.4564 90 lambdas: 1.0000 91------------------------------------------------------------------------------- 92L=0 Nkbl=1 erefs: 0.17977+309 93L=1 Nkbl=1 erefs: 0.17977+309 94L=2 Nkbl=1 erefs: 0.17977+309 95=============================================================================== 96</basis_specs> 97 98atom: Called for Si.pbe (Z = 14) 99 100read_vps: Pseudopotential generation method: 101read_vps: ATM3 Troullier-Martins 102Valence charge for ps generation: 4.00000 103 104xc_check: Exchange-correlation functional: 105xc_check: GGA Perdew, Burke & Ernzerhof 1996 106V l=0 = -2*Zval/r beyond r= 2.7826 107V l=1 = -2*Zval/r beyond r= 2.7826 108V l=2 = -2*Zval/r beyond r= 2.7826 109All V_l potentials equal beyond r= 1.8652 110This should be close to max(r_c) in ps generation 111All pots = -2*Zval/r beyond r= 2.7826 112Using large-core scheme for Vlocal 113 114atom: Estimated core radius 2.78258 115 116atom: Including non-local core corrections could be a good idea 117atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.07525 118atom: Maximum radius for r*vlocal+2*Zval: 2.81758 119GHOST: No ghost state for L = 0 120GHOST: No ghost state for L = 1 121GHOST: No ghost state for L = 2 122 123KBgen: Kleinman-Bylander projectors: 124 l= 0 rc= 1.936440 el= -0.791474 Ekb= 4.527346 kbcos= 0.300929 125 l= 1 rc= 1.936440 el= -0.300649 Ekb= 1.471620 kbcos= 0.304055 126 l= 2 rc= 1.936440 el= 0.001958 Ekb= -2.865202 kbcos= -0.050894 127 128KBgen: Total number of Kleinman-Bylander projectors: 9 129atom: ------------------------------------------------------------------------- 130 131atom: SANKEY-TYPE ORBITALS: 132 133atom: basis set generated (by rescaling the valence charge) 134atom: for a cation of charge 0.3305 135 136SPLIT: Orbitals with angular momentum L= 0 137 138SPLIT: Basis orbitals for state 3s 139 140 izeta = 1 141 lambda = 1.000000 142 rc = 6.270866 143 energy = -1.030900 144 kinetic = 0.542146 145 potential(screened) = -1.573046 146 potential(ionic) = -3.777459 147 148SPLIT: Orbitals with angular momentum L= 1 149 150SPLIT: Basis orbitals for state 3p 151 152 izeta = 1 153 lambda = 1.000000 154 rc = 7.470179 155 energy = -0.513956 156 kinetic = 0.889669 157 potential(screened) = -1.403625 158 potential(ionic) = -3.442715 159atom: Total number of Sankey-type orbitals: 4 160 161atm_pop: Valence configuration (for local Pseudopot. screening): 162 3s( 2.00) 163 3p( 2.00) 164Vna: chval, zval: 4.00000 4.00000 165 166Vna: Cut-off radius for the neutral-atom potential: 7.470179 167 168atom: _________________________________________________________________________ 169 170<basis_specs> 171=============================================================================== 172C.pbe Z= 6 Mass= 12.010 Charge=-0.20340 173Lmxo=1 Lmxkb= 2 BasisType=split Semic=F 174L=0 Nsemic=0 Cnfigmx=2 175 i=1 nzeta=1 polorb=0 (2s) 176 splnorm: 0.15000 177 vcte: 166.60 178 rinn: 6.0853 179 qcoe: 0.0000 180 qyuk: 0.0000 181 qwid: 0.10000E-01 182 rcs: 6.1031 183 lambdas: 1.0000 184L=1 Nsemic=0 Cnfigmx=2 185 i=1 nzeta=1 polorb=0 (2p) 186 splnorm: 0.15000 187 vcte: 92.896 188 rinn: 8.1457 189 qcoe: 0.0000 190 qyuk: 0.0000 191 qwid: 0.10000E-01 192 rcs: 8.2107 193 lambdas: 1.0000 194------------------------------------------------------------------------------- 195L=0 Nkbl=1 erefs: 0.17977+309 196L=1 Nkbl=1 erefs: 0.17977+309 197L=2 Nkbl=1 erefs: 0.17977+309 198=============================================================================== 199</basis_specs> 200 201atom: Called for C.pbe (Z = 6) 202 203read_vps: Pseudopotential generation method: 204read_vps: ATM 3.2.2 Troullier-Martins 205Valence charge for ps generation: 4.00000 206 207read_vps: Pseudopotential includes a core correction: 208read_vps: Pseudo-core for xc-correction 209 210xc_check: Exchange-correlation functional: 211xc_check: GGA Perdew, Burke & Ernzerhof 1996 212V l=0 = -2*Zval/r beyond r= 1.4666 213V l=1 = -2*Zval/r beyond r= 1.5038 214V l=2 = -2*Zval/r beyond r= 1.5038 215All V_l potentials equal beyond r= 1.5038 216This should be close to max(r_c) in ps generation 217All pots = -2*Zval/r beyond r= 1.5038 218 219VLOCAL1: 99.0% of the norm of Vloc inside 19.196 Ry 220VLOCAL1: 99.9% of the norm of Vloc inside 43.748 Ry 221atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.81396 222atom: Maximum radius for r*vlocal+2*Zval: 1.56123 223GHOST: No ghost state for L = 0 224GHOST: No ghost state for L = 1 225GHOST: No ghost state for L = 2 226 227KBgen: Kleinman-Bylander projectors: 228 l= 0 rc= 1.682861 el= -1.009802 Ekb= 5.530688 kbcos= 0.309203 229 l= 1 rc= 1.682861 el= -0.388707 Ekb= -3.901042 kbcos= -0.358653 230 l= 2 rc= 1.769164 el= 0.001971 Ekb= -0.965319 kbcos= -0.008918 231 232KBgen: Total number of Kleinman-Bylander projectors: 9 233atom: ------------------------------------------------------------------------- 234 235atom: SANKEY-TYPE ORBITALS: 236 237atom: basis set generated (by rescaling the valence charge) 238atom: for an anion of charge -0.2034 239 240SPLIT: Orbitals with angular momentum L= 0 241 242SPLIT: Basis orbitals for state 2s 243 244 izeta = 1 245 lambda = 1.000000 246 rc = 6.099293 247 energy = -1.008072 248 kinetic = 0.786791 249 potential(screened) = -1.794863 250 potential(ionic) = -5.296547 251 252SPLIT: Orbitals with angular momentum L= 1 253 254SPLIT: Basis orbitals for state 2p 255 256 izeta = 1 257 lambda = 1.000000 258 rc = 8.233328 259 energy = -0.384246 260 kinetic = 2.061715 261 potential(screened) = -2.445961 262 potential(ionic) = -5.701979 263atom: Total number of Sankey-type orbitals: 4 264 265atm_pop: Valence configuration (for local Pseudopot. screening): 266 2s( 2.00) 267 2p( 2.00) 268Vna: chval, zval: 4.00000 4.00000 269 270Vna: Cut-off radius for the neutral-atom potential: 8.233328 271comcore: Pseudo-core radius Rcore= 1.791422 272 273atom: _________________________________________________________________________ 274 275<basis_specs> 276=============================================================================== 277H.pbe Z= 1 Mass= 1.0100 Charge= 0.17977+309 278Lmxo=0 Lmxkb= 2 BasisType=split Semic=F 279L=0 Nsemic=0 Cnfigmx=1 280 i=1 nzeta=2 polorb=1 (1s) 281 splnorm: 0.15000 282 vcte: 0.0000 283 rinn: 0.0000 284 qcoe: 0.0000 285 qyuk: 0.0000 286 qwid: 0.10000E-01 287 rcs: 0.0000 0.0000 288 lambdas: 1.0000 1.0000 289------------------------------------------------------------------------------- 290L=0 Nkbl=1 erefs: 0.17977+309 291L=1 Nkbl=1 erefs: 0.17977+309 292L=2 Nkbl=1 erefs: 0.17977+309 293=============================================================================== 294</basis_specs> 295 296atom: Called for H.pbe (Z = 1) 297 298read_vps: Pseudopotential generation method: 299read_vps: ATM 3.2.2 Troullier-Martins 300Valence charge for ps generation: 1.00000 301 302xc_check: Exchange-correlation functional: 303xc_check: GGA Perdew, Burke & Ernzerhof 1996 304V l=0 = -2*Zval/r beyond r= 1.4166 305V l=1 = -2*Zval/r beyond r= 1.3816 306V l=2 = -2*Zval/r beyond r= 1.3816 307All V_l potentials equal beyond r= 1.4166 308This should be close to max(r_c) in ps generation 309All pots = -2*Zval/r beyond r= 1.4166 310 311VLOCAL1: 99.0% of the norm of Vloc inside 21.631 Ry 312VLOCAL1: 99.9% of the norm of Vloc inside 49.298 Ry 313atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.66698 314atom: Maximum radius for r*vlocal+2*Zval: 1.39896 315GHOST: No ghost state for L = 0 316GHOST: No ghost state for L = 1 317GHOST: No ghost state for L = 2 318 319KBgen: Kleinman-Bylander projectors: 320 l= 0 rc= 1.565833 el= -0.477200 Ekb= -1.851072 kbcos= -0.391986 321 l= 1 rc= 1.646243 el= 0.001076 Ekb= -0.560969 kbcos= -0.025747 322 l= 2 rc= 1.687980 el= 0.002010 Ekb= -0.184546 kbcos= -0.003662 323 324KBgen: Total number of Kleinman-Bylander projectors: 9 325atom: ------------------------------------------------------------------------- 326 327atom: SANKEY-TYPE ORBITALS: 328atom: Selected multiple-zeta basis: split 329 330SPLIT: Orbitals with angular momentum L= 0 331 332SPLIT: Basis orbitals for state 1s 333 334SPLIT: PAO cut-off radius determined from an 335SPLIT: energy shift= 0.020000 Ry 336 337 izeta = 1 338 lambda = 1.000000 339 rc = 4.708991 340 energy = -0.457754 341 kinetic = 0.969078 342 potential(screened) = -1.426832 343 potential(ionic) = -1.954497 344 345 izeta = 2 346 rmatch = 3.759707 347 splitnorm = 0.150000 348 energy = -0.338955 349 kinetic = 1.561908 350 potential(screened) = -1.900862 351 potential(ionic) = -2.450466 352 353POLgen: Perturbative polarization orbital with L= 1 354 355POLgen: Polarization orbital for state 1s 356 357 izeta = 1 358 rc = 4.708991 359 energy = 0.764844 360 kinetic = 1.483543 361 potential(screened) = -0.718699 362 potential(ionic) = -1.210766 363atom: Total number of Sankey-type orbitals: 5 364 365atm_pop: Valence configuration (for local Pseudopot. screening): 366 1s( 1.00) 367Vna: chval, zval: 1.00000 1.00000 368 369Vna: Cut-off radius for the neutral-atom potential: 4.708991 370 371atom: _________________________________________________________________________ 372 373prinput: Basis input ---------------------------------------------------------- 374 375PAO.BasisType split 376 377%block ChemicalSpeciesLabel 378 1 14 Si.pbe # Species index, atomic number, species label 379 2 6 C.pbe # Species index, atomic number, species label 380 3 1 H.pbe # Species index, atomic number, species label 381%endblock ChemicalSpeciesLabel 382 383%block PAO.Basis # Define Basis set 384Si.pbe 2 0.331 # Label, l-shells, ionic net charge 385 n=3 0 1 # n, l, Nzeta 386 6.271 387 1.000 388 n=3 1 1 # n, l, Nzeta 389 7.470 390 1.000 391C.pbe 2 -0.203 # Label, l-shells, ionic net charge 392 n=2 0 1 # n, l, Nzeta 393 6.099 394 1.000 395 n=2 1 1 # n, l, Nzeta 396 8.233 397 1.000 398H.pbe 1 # Species label, number of l-shells 399 n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 400 4.709 3.760 401 1.000 1.000 402%endblock PAO.Basis 403 404prinput: ---------------------------------------------------------------------- 405 406Dumping basis to NetCDF file Si.pbe.ion.nc 407Dumping basis to NetCDF file C.pbe.ion.nc 408Dumping basis to NetCDF file H.pbe.ion.nc 409coor: Atomic-coordinates input format = Cartesian coordinates 410coor: (in Angstroms) 411 412siesta: Atomic coordinates (Bohr) and species 413siesta: 0.00000 0.00000 2.09509 1 1 414siesta: 0.00000 5.89276 2.09509 1 2 415siesta: 5.89276 0.00000 2.09509 1 3 416siesta: 5.89276 5.89276 2.09509 1 4 417siesta: 11.78551 0.00000 2.09509 1 5 418siesta: 11.78551 5.89276 2.09509 1 6 419siesta: 2.94638 2.94638 6.28526 1 7 420siesta: 2.94638 8.83913 6.28526 1 8 421siesta: 8.83913 2.94638 6.28526 1 9 422siesta: 8.83913 8.83913 6.28526 1 10 423siesta: 14.73189 2.94638 6.28526 1 11 424siesta: 14.73189 8.83913 6.28526 1 12 425siesta: 0.01943 0.01257 10.43700 1 13 426siesta: 0.02005 5.88412 10.43697 1 14 427siesta: 5.88572 0.01041 10.49451 1 15 428siesta: 5.88522 5.88634 10.49450 1 16 429siesta: 11.75273 0.01516 10.44056 1 17 430siesta: 11.75272 5.88124 10.44112 1 18 431siesta: 2.90539 2.94969 14.73251 1 19 432siesta: 2.90852 8.84266 14.65932 1 20 433siesta: 8.83599 2.94881 14.74497 1 21 434siesta: 8.86576 8.84141 14.65814 1 22 435siesta: 14.72584 2.94923 14.52925 1 23 436siesta: 14.73445 8.84167 14.47460 1 24 437siesta: -0.62892 -0.02525 18.75121 1 25 438siesta: -0.62820 5.92728 18.75163 1 26 439siesta: 5.82977 -0.10334 18.88184 1 27 440siesta: 5.82928 6.00228 18.88149 1 28 441siesta: 12.43800 -0.02041 18.71654 1 29 442siesta: 12.43847 5.92012 18.71732 1 30 443siesta: 2.50006 -0.59770 21.88324 1 31 444siesta: 9.31040 -0.64211 21.82872 1 32 445siesta: 2.50034 6.50121 21.88319 1 33 446siesta: 9.30982 6.53825 21.82891 1 34 447siesta: 3.17909 2.95107 24.80650 1 35 448siesta: 7.42712 2.94828 23.66212 1 36 449siesta: 0.00000 2.94638 0.00000 2 37 450siesta: 0.00000 8.83913 0.00000 2 38 451siesta: 5.89276 2.94638 0.00000 2 39 452siesta: 5.89276 8.83913 0.00000 2 40 453siesta: 11.78551 2.94638 0.00000 2 41 454siesta: 11.78551 8.83913 0.00000 2 42 455siesta: 2.94638 0.00000 4.19017 2 43 456siesta: 2.94638 5.89276 4.19017 2 44 457siesta: 8.83913 0.00000 4.19017 2 45 458siesta: 8.83913 5.89276 4.19017 2 46 459siesta: 14.73189 0.00000 4.19017 2 47 460siesta: 14.73189 5.89276 4.19017 2 48 461siesta: 0.01005 2.94773 8.35244 2 49 462siesta: 0.01172 8.84077 8.36619 2 50 463siesta: 5.89093 2.94787 8.38397 2 51 464siesta: 5.89124 8.84049 8.39503 2 52 465siesta: 11.77268 2.94789 8.35315 2 53 466siesta: 11.76862 8.84052 8.37012 2 54 467siesta: 2.92883 0.01963 12.58727 2 55 468siesta: 2.92889 5.87917 12.58714 2 56 469siesta: 8.83835 0.02218 12.59173 2 57 470siesta: 8.83778 5.87470 12.59177 2 58 471siesta: 14.72417 0.01630 12.45737 2 59 472siesta: 14.72420 5.88159 12.45717 2 60 473siesta: -0.08677 2.95054 16.72801 2 61 474siesta: -0.09209 8.84323 16.64294 2 62 475siesta: 5.85248 2.94999 16.89358 2 63 476siesta: 5.90005 8.84236 16.66174 2 64 477siesta: 11.83834 2.94940 16.72387 2 65 478siesta: 11.86708 8.84238 16.63615 2 66 479siesta: 1.49836 2.94645 -1.32281 3 67 480siesta: -1.70931 2.94635 -1.32281 3 68 481siesta: 1.65433 8.83912 -1.32281 3 69 482siesta: -1.55940 8.83912 -1.32281 3 70 483siesta: 7.39117 2.94638 -1.32281 3 71 484siesta: 4.18365 2.94626 -1.32281 3 72 485siesta: 7.54746 8.83913 -1.32281 3 73 486siesta: 4.33372 8.83909 -1.32281 3 74 487siesta: 13.28404 2.94638 -1.32281 3 75 488siesta: 10.07638 2.94637 -1.32281 3 76 489siesta: 13.44048 8.83912 -1.32281 3 77 490siesta: 10.22677 8.83912 -1.32281 3 78 491 492siesta: System type = slab 493 494initatomlists: Number of atoms, orbitals, and projectors: 78 324 702 495 496siesta: ******************** Simulation parameters **************************** 497siesta: 498siesta: The following are some of the parameters of the simulation. 499siesta: A complete list of the parameters used, including default values, 500siesta: can be found in file out.fdf 501siesta: 502redata: Spin configuration = none 503redata: Number of spin components = 1 504redata: Time-Reversal Symmetry = T 505redata: Spin spiral = F 506redata: Long output = F 507redata: Number of Atomic Species = 3 508redata: Charge density info will appear in .RHO file 509redata: Write Mulliken Pop. = NO 510redata: Matel table size (NRTAB) = 1024 511redata: Mesh Cutoff = 150.0000 Ry 512redata: Net charge of the system = -1.0000 |e| 513redata: Min. number of SCF Iter = 0 514redata: Max. number of SCF Iter = 1000 515redata: SCF convergence failure will abort job 516redata: SCF mix quantity = Hamiltonian 517redata: Mix DM or H after convergence = F 518redata: Recompute H after scf cycle = F 519redata: Mix DM in first SCF step = T 520redata: Write Pulay info on disk = F 521redata: New DM Occupancy tolerance = 0.000000000001 522redata: No kicks to SCF 523redata: DM Mixing Weight for Kicks = 0.5000 524redata: Require Harris convergence for SCF = F 525redata: Harris energy tolerance for SCF = 0.000100 eV 526redata: Require DM convergence for SCF = T 527redata: DM tolerance for SCF = 0.001000 528redata: Require EDM convergence for SCF = F 529redata: EDM tolerance for SCF = 0.001000 eV 530redata: Require H convergence for SCF = T 531redata: Hamiltonian tolerance for SCF = 0.001000 eV 532redata: Require (free) Energy convergence for SCF = F 533redata: (free) Energy tolerance for SCF = 0.000100 eV 534redata: Using Saved Data (generic) = T 535redata: Use continuation files for DM = T 536redata: Neglect nonoverlap interactions = F 537redata: Method of Calculation = Diagonalization 538redata: Electronic Temperature = 299.9869 K 539redata: Fix the spin of the system = F 540redata: Dynamics option = Single-point calculation 541mix.SCF: Pulay mixing = Pulay 542mix.SCF: Variant = stable 543mix.SCF: History steps = 3 544mix.SCF: Linear mixing weight = 0.010000 545mix.SCF: Mixing weight = 0.010000 546mix.SCF: SVD condition = 0.1000E-07 547redata: Save all siesta data in one NC = F 548redata: *********************************************************************** 549 550%block SCF.Mixers 551 Pulay 552%endblock SCF.Mixers 553 554%block SCF.Mixer.Pulay 555 # Mixing method 556 method pulay 557 variant stable 558 559 # Mixing options 560 weight 0.0100 561 weight.linear 0.0100 562 history 3 563%endblock SCF.Mixer.Pulay 564 565DM_history_depth set to one: no extrapolation allowed by default for geometry relaxation 566Size of DM history Fstack: 1 567Total number of electrons: 277.000000 568Total ionic charge: 276.000000 569madelung: WARNING: Charged system, but not an atom or molecule. 570madelung: WARNING: Energy correction terms can not be applied. 571madelung: WARNING: Continue only if you really know what you are doing. 572 573* ProcessorY, Blocksize: 2 24 574 575 576* Orbital distribution balance (max,min): 48 24 577 578k-point displ. along 3 input, could be: 0.50 0.00 579 Kpoints in: 2 . Kpoints trimmed: 2 580 581siesta: k-grid: Number of k-points = 2 582siesta: k-grid: Cutoff (effective) = 6.237 Ang 583siesta: k-grid: Supercell and displacements 584siesta: k-grid: 2 0 0 0.500 585siesta: k-grid: 0 2 0 0.500 586siesta: k-grid: 0 0 1 0.500 587 588diag: Algorithm = Expert 589diag: Parallel over k = F 590diag: Use parallel 2D distribution = T 591diag: Parallel block-size = 24 592diag: Parallel distribution = 2 x 4 593diag: Used triangular part = Lower 594diag: Absolute tolerance = 0.100E-15 595diag: Orthogonalization factor = 0.100E-05 596diag: Memory factor = 1.0000 597 598superc: Internal auxiliary supercell: 3 x 5 x 1 = 15 599superc: Number of atoms, orbitals, and projectors: 1170 4860 10530 600 601 602ts: ************************************************************** 603ts: Save H and S matrices = F 604ts: Save DM and EDM matrices = F 605ts: Only save the overlap matrix S = F 606ts: ************************************************************** 607 608************************ Begin: TS CHECKS AND WARNINGS ************************ 609************************ End: TS CHECKS AND WARNINGS ************************** 610 611 612 ==================================== 613 Single-point calculation 614 ==================================== 615 616superc: Internal auxiliary supercell: 3 x 5 x 1 = 15 617superc: Number of atoms, orbitals, and projectors: 1170 4860 10530 618 619outcell: Unit cell vectors (Ang): 620 9.354933 0.000000 0.000000 621 0.000000 6.236622 0.000000 622 0.000000 0.000000 26.460000 623 624outcell: Cell vector modules (Ang) : 9.354933 6.236622 26.460000 625outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 626outcell: Cell volume (Ang**3) : 1543.7606 627<dSpData1D:S at geom step 0 628 <sparsity:sparsity for geom step 0 629 nrows_g=324 nrows=48 sparsity=.3980 nnzs=41779, refcount: 7> 630 <dData1D:(new from dSpData1D) n=41779, refcount: 1> 631refcount: 1> 632new_DM -- step: 1 633Initializing Density Matrix... 634 635Attempting to read DM from file... Failed... 636DM filled with atomic data: 637<dSpData2D:DM initialized from atoms 638 <sparsity:sparsity for geom step 0 639 nrows_g=324 nrows=48 sparsity=.3980 nnzs=41779, refcount: 8> 640 <dData2D:DM n=41779 m=1, refcount: 1> 641refcount: 1> 642Note: For starting DM, Qtot, Tr[D*S] = 277.00000000 276.00000000 643No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 186 170 644New grid distribution: 1 645 1 1: 36 1: 12 1: 25 646 2 1: 36 1: 12 26: 50 647 3 1: 36 1: 12 51: 75 648 4 1: 36 1: 12 76: 100 649 5 1: 36 13: 24 1: 25 650 6 1: 36 13: 24 26: 50 651 7 1: 36 13: 24 51: 75 652 8 1: 36 13: 24 76: 100 653 654InitMesh: MESH = 72 x 48 x 200 = 691200 655InitMesh: (bp) = 36 x 24 x 100 = 86400 656InitMesh: Mesh cutoff (required, used) = 150.000 157.900 Ry 657ExtMesh (bp) on 0 = 104 x 80 x 93 = 773760 658New grid distribution: 2 659 1 19: 36 1: 24 1: 12 660 2 19: 36 1: 24 23: 33 661 3 18: 36 1: 24 34: 100 662 4 1: 18 1: 24 13: 22 663 5 1: 18 1: 24 1: 12 664 6 1: 18 1: 24 23: 33 665 7 1: 17 1: 24 34: 100 666 8 19: 36 1: 24 13: 22 667New grid distribution: 3 668 1 19: 36 1: 24 1: 19 669 2 1: 18 1: 24 39: 57 670 3 19: 36 1: 24 20: 38 671 4 17: 36 1: 24 58: 100 672 5 1: 18 1: 24 1: 19 673 6 19: 36 1: 24 39: 57 674 7 1: 18 1: 24 20: 38 675 8 1: 16 1: 24 58: 100 676Setting up quadratic distribution... 677ExtMesh (bp) on 0 = 86 x 92 x 80 = 632960 678PhiOnMesh: Number of (b)points on node 0 = 5184 679PhiOnMesh: nlist on node 0 = 491560 680 681doping: SimulateDoping = .true. in input file 682doping: Neutralizing background will be added to points 683doping: other than vacuum, to simulate doping 684 685dipole: A dipole layer will be introduced in the vacuum 686dipole: region to compensate the system dipole 687Dipole moment in unit cell = 0.0000 -0.0000 1.8475 D 688Electric field for dipole correction = -0.000000 0.000000 -0.045086 eV/Ang/e 689 690stepf: Fermi-Dirac step function 691Dipole moment in unit cell = -0.0000 0.0000 -19.5633 D 692Electric field for dipole correction = 0.000000 -0.000000 0.477415 eV/Ang/e 693 694siesta: Program's energy decomposition (eV): 695siesta: Ebs = -2587.933159 696siesta: Eions = 14694.110283 697siesta: Ena = 3895.789278 698siesta: Ekin = 5738.883894 699siesta: Enl = -159.652987 700siesta: Eso = 0.000000 701siesta: Edftu = 0.000000 702siesta: DEna = -667.440977 703siesta: DUscf = 303.397647 704siesta: DUext = 0.972250 705siesta: Exc = -3012.125171 706siesta: eta*DQ = 0.000000 707siesta: Emadel = 0.000000 708siesta: Emeta = 0.000000 709siesta: Emolmec = 0.000000 710siesta: Ekinion = 0.000000 711siesta: Eharris = -8043.543723 712siesta: Etot = -8594.286349 713siesta: FreeEng = -8594.322186 714 715 iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) dHmax(eV) 716 scf: 1 -8043.543723 -8594.286349 -8594.322186 1.746005 -3.823583 13.382736 717timer: Routine,Calls,Time,% = IterSCF 1 1.792 40.14 718Dipole moment in unit cell = 0.0000 -0.0000 664.2755 D 719Electric field for dipole correction = -0.000000 0.000000 -16.210694 eV/Ang/e 720 scf: 2 612.722732 -5635.648221 -5635.689751 1.567702 -2.083145235.219864 721Dipole moment in unit cell = -0.0000 0.0000 -19.4740 D 722Electric field for dipole correction = 0.000000 -0.000000 0.475236 eV/Ang/e 723 scf: 3 -8313.200990 -8608.386409 -8608.422246 1.529648 -3.751960 12.385135 724Dipole moment in unit cell = -0.0000 0.0000 -16.6400 D 725Electric field for dipole correction = 0.000000 -0.000000 0.406075 eV/Ang/e 726 scf: 4 -8770.312941 -8701.088461 -8701.124298 0.373186 -3.065426 4.174133 727Dipole moment in unit cell = -0.0000 0.0000 -16.4304 D 728Electric field for dipole correction = 0.000000 -0.000000 0.400959 eV/Ang/e 729 scf: 5 -8699.718910 -8700.407991 -8700.443828 0.007345 -3.060017 4.045396 730Dipole moment in unit cell = -0.0000 0.0000 -2.5149 D 731Electric field for dipole correction = 0.000000 -0.000000 0.061372 eV/Ang/e 732 scf: 6 -8732.770857 -8720.348360 -8720.384229 0.172643 -2.341186 2.786451 733Dipole moment in unit cell = -0.0000 0.0000 -11.7510 D 734Electric field for dipole correction = 0.000000 -0.000000 0.286767 eV/Ang/e 735 scf: 7 -8703.293326 -8712.949062 -8712.984899 0.090602 -2.707254 1.831205 736Dipole moment in unit cell = 0.0000 -0.0000 38.1778 D 737Electric field for dipole correction = -0.000000 0.000000 -0.931675 eV/Ang/e 738 scf: 8 -8686.890805 -8709.815910 -8709.851750 0.437926 -2.279779 17.163163 739Dipole moment in unit cell = 0.0000 -0.0000 3.4379 D 740Electric field for dipole correction = -0.000000 0.000000 -0.083896 eV/Ang/e 741 scf: 9 -8723.591345 -8720.507470 -8720.543616 0.319894 -2.281112 4.516407 742Dipole moment in unit cell = -0.0000 0.0000 -7.9637 D 743Electric field for dipole correction = 0.000000 -0.000000 0.194342 eV/Ang/e 744 scf: 10 -8715.200912 -8718.499925 -8718.535762 0.106125 -2.477367 1.628881 745Dipole moment in unit cell = -0.0000 0.0000 -7.2764 D 746Electric field for dipole correction = 0.000000 -0.000000 0.177571 eV/Ang/e 747 scf: 11 -8719.625391 -8719.072419 -8719.108257 0.008921 -2.445639 1.759024 748Dipole moment in unit cell = -0.0000 0.0000 -9.5605 D 749Electric field for dipole correction = 0.000000 -0.000000 0.233310 eV/Ang/e 750 scf: 12 -8713.863638 -8716.604352 -8716.640189 0.034310 -2.567590 1.341210 751Dipole moment in unit cell = -0.0000 0.0000 -9.9103 D 752Electric field for dipole correction = 0.000000 -0.000000 0.241846 eV/Ang/e 753 scf: 13 -8715.664185 -8716.138726 -8716.174563 0.007136 -2.591022 1.251182 754Dipole moment in unit cell = -0.0000 0.0000 -9.5158 D 755Electric field for dipole correction = 0.000000 -0.000000 0.232221 eV/Ang/e 756 scf: 14 -8718.592478 -8717.394621 -8717.430458 0.017708 -2.570885 1.297306 757Dipole moment in unit cell = -0.0000 0.0000 -8.1563 D 758Electric field for dipole correction = 0.000000 -0.000000 0.199044 eV/Ang/e 759 scf: 15 -8721.452861 -8719.515282 -8719.551120 0.030545 -2.496391 1.059482 760Dipole moment in unit cell = -0.0000 0.0000 -8.3612 D 761Electric field for dipole correction = 0.000000 -0.000000 0.204044 eV/Ang/e 762 scf: 16 -8719.269221 -8719.392761 -8719.428598 0.001885 -2.505243 1.095593 763Dipole moment in unit cell = -0.0000 0.0000 -7.9305 D 764Electric field for dipole correction = 0.000000 -0.000000 0.193534 eV/Ang/e 765 scf: 17 -8723.143488 -8721.466577 -8721.502414 0.047894 -2.459884 1.014760 766Dipole moment in unit cell = -0.0000 0.0000 -8.2279 D 767Electric field for dipole correction = 0.000000 -0.000000 0.200791 eV/Ang/e 768 scf: 18 -8721.523653 -8721.495491 -8721.531329 0.002548 -2.468329 1.026167 769Dipole moment in unit cell = -0.0000 0.0000 -8.5320 D 770Electric field for dipole correction = 0.000000 -0.000000 0.208211 eV/Ang/e 771 scf: 19 -8721.345563 -8721.421693 -8721.457530 0.003304 -2.478772 1.004083 772Dipole moment in unit cell = -0.0000 0.0000 -8.7982 D 773Electric field for dipole correction = 0.000000 -0.000000 0.214708 eV/Ang/e 774 scf: 20 -8720.641178 -8721.045646 -8721.081483 0.012390 -2.490455 0.858184 775Dipole moment in unit cell = -0.0000 0.0000 -8.7477 D 776Electric field for dipole correction = 0.000000 -0.000000 0.213476 eV/Ang/e 777 scf: 21 -8721.058664 -8721.052226 -8721.088063 0.000880 -2.487179 0.810671 778Dipole moment in unit cell = -0.0000 0.0000 -8.0162 D 779Electric field for dipole correction = 0.000000 -0.000000 0.195625 eV/Ang/e 780 scf: 22 -8721.997217 -8721.544681 -8721.580518 0.013301 -2.447484 0.581572 781Dipole moment in unit cell = -0.0000 0.0000 -8.0173 D 782Electric field for dipole correction = 0.000000 -0.000000 0.195651 eV/Ang/e 783 scf: 23 -8721.614305 -8721.579625 -8721.615463 0.001219 -2.446690 0.578530 784Dipole moment in unit cell = -0.0000 0.0000 -7.5759 D 785Electric field for dipole correction = 0.000000 -0.000000 0.184879 eV/Ang/e 786 scf: 24 -8722.560149 -8722.204399 -8722.240237 0.037806 -2.402975 0.373851 787Dipole moment in unit cell = -0.0000 0.0000 -7.5681 D 788Electric field for dipole correction = 0.000000 -0.000000 0.184689 eV/Ang/e 789 scf: 25 -8722.216538 -8722.210690 -8722.246528 0.001423 -2.400807 0.350145 790Dipole moment in unit cell = -0.0000 0.0000 -7.6450 D 791Electric field for dipole correction = 0.000000 -0.000000 0.186565 eV/Ang/e 792 scf: 26 -8722.212578 -8722.222288 -8722.258125 0.009538 -2.382419 0.060025 793Dipole moment in unit cell = -0.0000 0.0000 -7.6371 D 794Electric field for dipole correction = 0.000000 -0.000000 0.186372 eV/Ang/e 795 scf: 27 -8722.222085 -8722.222188 -8722.258025 0.000167 -2.381907 0.059222 796Dipole moment in unit cell = -0.0000 0.0000 -7.6132 D 797Electric field for dipole correction = 0.000000 -0.000000 0.185789 eV/Ang/e 798 scf: 28 -8722.220836 -8722.221528 -8722.257365 0.000750 -2.379632 0.055961 799Dipole moment in unit cell = -0.0000 0.0000 -7.6023 D 800Electric field for dipole correction = 0.000000 -0.000000 0.185524 eV/Ang/e 801 scf: 29 -8722.221577 -8722.221554 -8722.257392 0.000423 -2.378328 0.054332 802Dipole moment in unit cell = -0.0000 0.0000 -7.5967 D 803Electric field for dipole correction = 0.000000 -0.000000 0.185387 eV/Ang/e 804 scf: 30 -8722.225674 -8722.223652 -8722.259489 0.000647 -2.376408 0.052930 805Dipole moment in unit cell = -0.0000 0.0000 -7.6014 D 806Electric field for dipole correction = 0.000000 -0.000000 0.185502 eV/Ang/e 807 scf: 31 -8722.226465 -8722.225085 -8722.260922 0.000505 -2.376404 0.053742 808Dipole moment in unit cell = -0.0000 0.0000 -7.6164 D 809Electric field for dipole correction = 0.000000 -0.000000 0.185867 eV/Ang/e 810 scf: 32 -8722.229727 -8722.227548 -8722.263385 0.001175 -2.377718 0.057571 811Dipole moment in unit cell = -0.0000 0.0000 -7.6132 D 812Electric field for dipole correction = 0.000000 -0.000000 0.185789 eV/Ang/e 813 scf: 33 -8722.228060 -8722.227806 -8722.263643 0.000121 -2.377531 0.057780 814Dipole moment in unit cell = -0.0000 0.0000 -7.5969 D 815Electric field for dipole correction = 0.000000 -0.000000 0.185391 eV/Ang/e 816 scf: 34 -8722.228027 -8722.227919 -8722.263756 0.000367 -2.376371 0.056552 817Dipole moment in unit cell = -0.0000 0.0000 -7.5868 D 818Electric field for dipole correction = 0.000000 -0.000000 0.185146 eV/Ang/e 819 scf: 35 -8722.226708 -8722.227329 -8722.263166 0.000404 -2.375479 0.053916 820Dipole moment in unit cell = -0.0000 0.0000 -7.5815 D 821Electric field for dipole correction = 0.000000 -0.000000 0.185015 eV/Ang/e 822 scf: 36 -8722.224868 -8722.226134 -8722.261971 0.000601 -2.374723 0.049587 823Dipole moment in unit cell = -0.0000 0.0000 -7.5959 D 824Electric field for dipole correction = 0.000000 -0.000000 0.185367 eV/Ang/e 825 scf: 37 -8722.224901 -8722.225524 -8722.261361 0.000217 -2.375368 0.046736 826Dipole moment in unit cell = -0.0000 0.0000 -7.6066 D 827Electric field for dipole correction = 0.000000 -0.000000 0.185627 eV/Ang/e 828 scf: 38 -8722.226091 -8722.225810 -8722.261647 0.000173 -2.376018 0.046335 829Dipole moment in unit cell = -0.0000 0.0000 -7.6271 D 830Electric field for dipole correction = 0.000000 -0.000000 0.186128 eV/Ang/e 831 scf: 39 -8722.229285 -8722.227638 -8722.263476 0.000945 -2.377624 0.048960 832Dipole moment in unit cell = -0.0000 0.0000 -7.6278 D 833Electric field for dipole correction = 0.000000 -0.000000 0.186145 eV/Ang/e 834 scf: 40 -8722.228095 -8722.227869 -8722.263706 0.000129 -2.377712 0.049282 835Dipole moment in unit cell = -0.0000 0.0000 -7.6102 D 836Electric field for dipole correction = 0.000000 -0.000000 0.185716 eV/Ang/e 837 scf: 41 -8722.228907 -8722.228396 -8722.264233 0.000310 -2.376631 0.049398 838Dipole moment in unit cell = -0.0000 0.0000 -7.6100 D 839Electric field for dipole correction = 0.000000 -0.000000 0.185710 eV/Ang/e 840 scf: 42 -8722.228432 -8722.228414 -8722.264251 0.000011 -2.376602 0.049436 841Dipole moment in unit cell = -0.0000 0.0000 -7.6115 D 842Electric field for dipole correction = 0.000000 -0.000000 0.185748 eV/Ang/e 843 scf: 43 -8722.228208 -8722.228311 -8722.264148 0.000060 -2.376782 0.049259 844Dipole moment in unit cell = -0.0000 0.0000 -7.5707 D 845Electric field for dipole correction = 0.000000 -0.000000 0.184751 eV/Ang/e 846 scf: 44 -8722.229229 -8722.228785 -8722.264622 0.001309 -2.372927 0.042625 847Dipole moment in unit cell = -0.0000 0.0000 -7.5653 D 848Electric field for dipole correction = 0.000000 -0.000000 0.184621 eV/Ang/e 849 scf: 45 -8722.229152 -8722.228969 -8722.264807 0.000240 -2.372272 0.040945 850Dipole moment in unit cell = -0.0000 0.0000 -7.5761 D 851Electric field for dipole correction = 0.000000 -0.000000 0.184885 eV/Ang/e 852 scf: 46 -8722.232059 -8722.231185 -8722.267022 0.002556 -2.367790 0.017532 853Dipole moment in unit cell = -0.0000 0.0000 -7.5754 D 854Electric field for dipole correction = 0.000000 -0.000000 0.184866 eV/Ang/e 855 scf: 47 -8722.231190 -8722.231187 -8722.267025 0.000050 -2.367668 0.017299 856Dipole moment in unit cell = -0.0000 0.0000 -7.5547 D 857Electric field for dipole correction = 0.000000 -0.000000 0.184361 eV/Ang/e 858 scf: 48 -8722.230879 -8722.231070 -8722.266907 0.001331 -2.364401 0.011181 859Dipole moment in unit cell = -0.0000 0.0000 -7.5601 D 860Electric field for dipole correction = 0.000000 -0.000000 0.184494 eV/Ang/e 861 scf: 49 -8722.231422 -8722.231343 -8722.267180 0.000974 -2.365464 0.007861 862Dipole moment in unit cell = -0.0000 0.0000 -7.5596 D 863Electric field for dipole correction = 0.000000 -0.000000 0.184482 eV/Ang/e 864 scf: 50 -8722.231343 -8722.231343 -8722.267180 0.000022 -2.365424 0.007736 865Dipole moment in unit cell = -0.0000 0.0000 -7.5530 D 866Electric field for dipole correction = 0.000000 -0.000000 0.184321 eV/Ang/e 867 scf: 51 -8722.231365 -8722.231355 -8722.267192 0.000310 -2.364773 0.005880 868Dipole moment in unit cell = -0.0000 0.0000 -7.5511 D 869Electric field for dipole correction = 0.000000 -0.000000 0.184274 eV/Ang/e 870 scf: 52 -8722.231367 -8722.231362 -8722.267200 0.000131 -2.364467 0.004858 871Dipole moment in unit cell = -0.0000 0.0000 -7.5511 D 872Electric field for dipole correction = 0.000000 -0.000000 0.184273 eV/Ang/e 873 scf: 53 -8722.231350 -8722.231358 -8722.267195 0.000131 -2.364290 0.003934 874Dipole moment in unit cell = -0.0000 0.0000 -7.5560 D 875Electric field for dipole correction = 0.000000 -0.000000 0.184394 eV/Ang/e 876 scf: 54 -8722.231339 -8722.231349 -8722.267186 0.000131 -2.364614 0.004013 877Dipole moment in unit cell = -0.0000 0.0000 -7.5566 D 878Electric field for dipole correction = 0.000000 -0.000000 0.184407 eV/Ang/e 879 scf: 55 -8722.231350 -8722.231350 -8722.267187 0.000017 -2.364663 0.004034 880Dipole moment in unit cell = -0.0000 0.0000 -7.5583 D 881Electric field for dipole correction = 0.000000 -0.000000 0.184450 eV/Ang/e 882 scf: 56 -8722.231354 -8722.231358 -8722.267195 0.000226 -2.364988 0.004263 883Dipole moment in unit cell = -0.0000 0.0000 -7.5582 D 884Electric field for dipole correction = 0.000000 -0.000000 0.184448 eV/Ang/e 885 scf: 57 -8722.231357 -8722.231357 -8722.267195 0.000005 -2.364993 0.004257 886Dipole moment in unit cell = -0.0000 0.0000 -7.5577 D 887Electric field for dipole correction = 0.000000 -0.000000 0.184436 eV/Ang/e 888 scf: 58 -8722.231356 -8722.231357 -8722.267194 0.000021 -2.365001 0.004184 889Dipole moment in unit cell = -0.0000 0.0000 -7.5572 D 890Electric field for dipole correction = 0.000000 -0.000000 0.184423 eV/Ang/e 891 scf: 59 -8722.231361 -8722.231359 -8722.267196 0.000030 -2.364932 0.004060 892Dipole moment in unit cell = -0.0000 0.0000 -7.5569 D 893Electric field for dipole correction = 0.000000 -0.000000 0.184416 eV/Ang/e 894 scf: 60 -8722.231361 -8722.231360 -8722.267198 0.000023 -2.364881 0.003947 895Dipole moment in unit cell = -0.0000 0.0000 -7.5575 D 896Electric field for dipole correction = 0.000000 -0.000000 0.184431 eV/Ang/e 897 scf: 61 -8722.231361 -8722.231361 -8722.267198 0.000105 -2.364683 0.003138 898Dipole moment in unit cell = -0.0000 0.0000 -7.5575 D 899Electric field for dipole correction = 0.000000 -0.000000 0.184430 eV/Ang/e 900 scf: 62 -8722.231362 -8722.231361 -8722.267199 0.000007 -2.364669 0.003082 901Dipole moment in unit cell = -0.0000 0.0000 -7.5541 D 902Electric field for dipole correction = 0.000000 -0.000000 0.184348 eV/Ang/e 903 scf: 63 -8722.231365 -8722.231365 -8722.267202 0.000175 -2.364364 0.001803 904Dipole moment in unit cell = -0.0000 0.0000 -7.5540 D 905Electric field for dipole correction = 0.000000 -0.000000 0.184343 eV/Ang/e 906 scf: 64 -8722.231364 -8722.231364 -8722.267201 0.000009 -2.364354 0.001700 907Dipole moment in unit cell = -0.0000 0.0000 -7.5541 D 908Electric field for dipole correction = 0.000000 -0.000000 0.184347 eV/Ang/e 909 scf: 65 -8722.231362 -8722.231363 -8722.267200 0.000037 -2.364433 0.001276 910Dipole moment in unit cell = -0.0000 0.0000 -7.5543 D 911Electric field for dipole correction = 0.000000 -0.000000 0.184352 eV/Ang/e 912 scf: 66 -8722.231364 -8722.231363 -8722.267201 0.000005 -2.364445 0.001262 913Dipole moment in unit cell = -0.0000 0.0000 -7.5557 D 914Electric field for dipole correction = 0.000000 -0.000000 0.184387 eV/Ang/e 915 scf: 67 -8722.231367 -8722.231365 -8722.267202 0.000047 -2.364514 0.001266 916Dipole moment in unit cell = -0.0000 0.0000 -7.5557 D 917Electric field for dipole correction = 0.000000 -0.000000 0.184386 eV/Ang/e 918 scf: 68 -8722.231365 -8722.231365 -8722.267203 0.000002 -2.364512 0.001264 919Dipole moment in unit cell = -0.0000 0.0000 -7.5553 D 920Electric field for dipole correction = 0.000000 -0.000000 0.184377 eV/Ang/e 921 scf: 69 -8722.231367 -8722.231366 -8722.267203 0.000021 -2.364477 0.001224 922Dipole moment in unit cell = -0.0000 0.0000 -7.5549 D 923Electric field for dipole correction = 0.000000 -0.000000 0.184366 eV/Ang/e 924 scf: 70 -8722.231366 -8722.231366 -8722.267203 0.000017 -2.364448 0.001148 925Dipole moment in unit cell = -0.0000 0.0000 -7.5545 D 926Electric field for dipole correction = 0.000000 -0.000000 0.184358 eV/Ang/e 927 scf: 71 -8722.231366 -8722.231366 -8722.267203 0.000016 -2.364424 0.001044 928Dipole moment in unit cell = -0.0000 0.0000 -7.5549 D 929Electric field for dipole correction = 0.000000 -0.000000 0.184366 eV/Ang/e 930 scf: 72 -8722.231365 -8722.231365 -8722.267203 0.000024 -2.364435 0.000675 931 932SCF Convergence by DM+H criterion 933max |DM_out - DM_in| : 0.0000244071 934max |H_out - H_in| (eV) : 0.0006745323 935SCF cycle converged after 72 iterations 936 937Using DM_out to compute the final energy and forces 938No. of atoms with KB's overlaping orbs in proc 0. Max # of overlaps: 186 170 939Dipole moment in unit cell = -0.0000 0.0000 -7.5549 D 940Electric field for dipole correction = 0.000000 -0.000000 0.184366 eV/Ang/e 941 942siesta: E_KS(eV) = -8722.2314 943 944siesta: E_KS - E_eggbox = -8722.2314 945 946siesta: Atomic forces (eV/Ang): 947---------------------------------------- 948 Tot -0.001671 0.003463 -0.327177 949---------------------------------------- 950 Max 2.401660 951 Res 0.554932 sqrt( Sum f_i^2 / 3N ) 952---------------------------------------- 953 Max 2.401660 constrained 954 955Stress tensor Voigt[x,y,z,yz,xz,xy] (kbar): -76.20 -69.19 -64.19 0.19 2.46 -0.01 956(Free)E + p*V (eV/cell) -8654.9546 957Target enthalpy (eV/cell) -8722.2672 958 959siesta: Program's energy decomposition (eV): 960siesta: Ebs = -3426.769955 961siesta: Eions = 14694.110283 962siesta: Ena = 3895.789278 963siesta: Ekin = 4992.009041 964siesta: Enl = 133.189206 965siesta: Eso = 0.000000 966siesta: Edftu = 0.000000 967siesta: DEna = -260.440267 968siesta: DUscf = 63.586905 969siesta: DUext = 0.144993 970siesta: Exc = -2852.400239 971siesta: eta*DQ = 0.000000 972siesta: Emadel = 0.000000 973siesta: Emeta = 0.000000 974siesta: Emolmec = 0.000000 975siesta: Ekinion = 0.000000 976siesta: Eharris = -8722.231365 977siesta: Etot = -8722.231365 978siesta: FreeEng = -8722.267203 979 980siesta: Final energy (eV): 981siesta: Band Struct. = -3426.769955 982siesta: Kinetic = 4992.009041 983siesta: Hartree = 66137.478742 984siesta: Edftu = 0.000000 985siesta: Eso = 0.000000 986siesta: Ext. field = 0.144993 987siesta: Exch.-corr. = -2852.400239 988siesta: Ion-electron = -137038.316128 989siesta: Ion-ion = 60038.852225 990siesta: Ekinion = 0.000000 991siesta: Total = -8722.231365 992siesta: Fermi = -2.364435 993 994siesta: Atomic forces (eV/Ang): 995siesta: 1 0.006286 0.002234 -0.553348 996siesta: 2 0.006035 -0.001350 -0.553347 997siesta: 3 0.001381 0.002505 -0.554471 998siesta: 4 0.001486 -0.001527 -0.554464 999siesta: 5 -0.003309 0.000467 -0.552054 1000siesta: 6 -0.003377 0.000496 -0.551898 1001siesta: 7 0.150478 0.004082 0.238815 1002siesta: 8 0.156649 0.006180 0.333411 1003siesta: 9 -0.184013 0.006320 0.246931 1004siesta: 10 -0.177296 0.004241 0.333257 1005siesta: 11 -0.017011 0.005945 0.339549 1006siesta: 12 -0.036948 0.004441 0.457962 1007siesta: 13 -0.052370 0.016480 0.574606 1008siesta: 14 -0.062637 -0.022187 0.572504 1009siesta: 15 -0.001291 0.004032 0.683271 1010siesta: 16 0.005778 -0.012361 0.682111 1011siesta: 17 0.037439 -0.002835 0.576393 1012siesta: 18 0.033846 -0.002679 0.568400 1013siesta: 19 0.188513 -0.002173 0.813140 1014siesta: 20 0.225288 -0.005409 0.863433 1015siesta: 21 -0.225854 -0.000656 0.809384 1016siesta: 22 -0.141775 0.000633 0.876943 1017siesta: 23 -0.042426 0.000204 0.071149 1018siesta: 24 -0.013149 0.003136 0.093336 1019siesta: 25 -0.010627 0.081939 1.061141 1020siesta: 26 -0.015487 -0.096705 1.057243 1021siesta: 27 0.287410 -0.023350 0.716709 1022siesta: 28 0.289176 0.030789 0.722246 1023siesta: 29 -0.044116 0.076188 1.230725 1024siesta: 30 -0.045625 -0.085244 1.223174 1025siesta: 31 -0.352654 -0.265510 0.091598 1026siesta: 32 0.011853 0.083437 0.172657 1027siesta: 33 -0.349543 0.258112 0.097448 1028siesta: 34 0.013733 -0.077598 0.169186 1029siesta: 35 -0.706053 0.002104 1.674243 1030siesta: 36 1.046615 -0.000250 1.385322 1031siesta: 37 -2.401660 0.000007 0.332117 1032siesta: 38 1.076686 -0.000041 0.058171 1033siesta: 39 -2.398289 -0.000176 0.326756 1034siesta: 40 1.083848 -0.000011 0.053434 1035siesta: 41 -2.397544 -0.000006 0.331587 1036siesta: 42 1.091498 -0.000014 0.058204 1037siesta: 43 0.039939 -0.000283 -0.431191 1038siesta: 44 0.039484 0.000998 -0.430788 1039siesta: 45 -0.034311 0.000467 -0.430485 1040siesta: 46 -0.034312 0.000217 -0.430980 1041siesta: 47 0.000175 -0.000942 -0.426312 1042siesta: 48 0.000568 0.001705 -0.426446 1043siesta: 49 -0.040941 0.003329 -0.541977 1044siesta: 50 -0.025955 -0.001299 -0.511647 1045siesta: 51 0.004070 0.001090 -0.514434 1046siesta: 52 -0.004959 0.002870 -0.502006 1047siesta: 53 0.015866 0.000761 -0.535386 1048siesta: 54 0.040437 -0.000519 -0.527140 1049siesta: 55 -0.058436 0.012624 -0.754351 1050siesta: 56 -0.058775 -0.011731 -0.749091 1051siesta: 57 0.087699 -0.004574 -0.752202 1052siesta: 58 0.092465 0.008398 -0.753365 1053siesta: 59 0.017913 0.000747 -0.730361 1054siesta: 60 0.021324 -0.003160 -0.729042 1055siesta: 61 -0.195962 0.002722 -0.855028 1056siesta: 62 -0.211985 0.001783 -0.848698 1057siesta: 63 0.243241 -0.009395 -0.936777 1058siesta: 64 -0.344183 -0.000616 -0.966397 1059siesta: 65 0.219095 0.006910 -0.901208 1060siesta: 66 0.254976 -0.003235 -0.821223 1061siesta: 67 1.562449 -0.000120 -1.166159 1062siesta: 68 0.803796 0.000050 0.801469 1063siesta: 69 -0.265382 0.000079 0.387234 1064siesta: 70 -0.790842 0.000032 -0.485762 1065siesta: 71 1.560734 0.000071 -1.167712 1066siesta: 72 0.803590 0.000334 0.800231 1067siesta: 73 -0.270765 0.000036 0.388741 1068siesta: 74 -0.794625 0.000041 -0.490506 1069siesta: 75 1.561192 0.000038 -1.165415 1070siesta: 76 0.802387 0.000042 0.801260 1071siesta: 77 -0.272880 0.000062 0.391551 1072siesta: 78 -0.799706 0.000043 -0.492550 1073siesta: ---------------------------------------- 1074siesta: Tot -0.001671 0.003463 -0.327177 1075 1076siesta: Stress tensor (static) (eV/Ang**3): 1077siesta: -0.047559 -0.000005 0.001536 1078siesta: -0.000005 -0.043186 0.000121 1079siesta: 0.001536 0.000121 -0.040065 1080 1081siesta: Cell volume = 1543.760568 Ang**3 1082 1083siesta: Pressure (static): 1084siesta: Solid Molecule Units 1085siesta: 0.00047489 0.00031280 Ry/Bohr**3 1086siesta: 0.04360303 0.02872018 eV/Ang**3 1087siesta: 69.86050900 46.01530093 kBar 1088(Free)E+ p_basis*V_orbitals = -8683.077177 1089(Free)Eharris+ p_basis*V_orbitals = -8683.077176 1090 1091siesta: Electric dipole (a.u.) = -0.000000 0.000000 -2.972315 1092siesta: Electric dipole (Debye) = -0.000000 0.000000 -7.554876 1093Dipole moment in unit cell = -0.0000 0.0000 -7.5549 D 1094Electric field for dipole correction = 0.000000 -0.000000 0.184366 eV/Ang/e 1095 1096dhscf: Vacuum level (max, mean) = 2.191860 -0.040870 eV 1097 1098cite: Please see "sic-slab.bib" for an exhaustive BiBTeX file. 1099cite: Please clearly indicate Siesta version in published work: v4.1-b4-351 1100cite: This calculation has made use of the following articles 1101cite: which are encouraged to be cited in a published work. 1102 Primary SIESTA paper 1103 DOI: www.doi.org/10.1088/0953-8984/14/11/302 1104 Slab-dipole correction 1105 DOI: www.doi.org/10.1103/PhysRevB.59.12301 1106 1107>> End of run: 22-JAN-2021 23:26:35 1108Job completed 1109[1611354396.018587] [n-62-21-35:26484:0] mpool.c:42 UCX WARN object 0x39e2380 was not returned to mpool ucp_requests 1110[1611354396.019317] [n-62-21-35:26491:0] mpool.c:42 UCX WARN object 0x364e540 was not returned to mpool ucp_requests 1111[1611354396.019642] [n-62-21-35:26493:0] mpool.c:42 UCX WARN object 0x32b9700 was not returned to mpool ucp_requests 1112[1611354396.020299] [n-62-21-35:26487:0] mpool.c:42 UCX WARN object 0x3608540 was not returned to mpool ucp_requests 1113