Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Pt fcc QUIP_GAP_Xu_2003_Pt__MO_370837021112_000 [3.942211627960205] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.76884651 0. 0. ] [ 0. 15.76884651 0. ] [ 0. 0. 15.76884651]] Unrelaxed Cell Vector: [15.76884651184082, 0.0, 15.76884651184082, 0.0, 0.0, 15.76884651184082] Unrelaxed Cell Energy: -1656.0366494612272 Energy of Unrelaxed Cell With Vacancy: -1656.0366494612272 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:02:49 -1646.747703* 1.0595 FIRE: 1 01:02:49 -1646.881746* 0.9393 FIRE: 2 01:02:50 -1647.086604* 0.7068 FIRE: 3 01:02:51 -1647.266842* 0.3910 FIRE: 4 01:02:51 -1647.346357* 0.1469 FIRE: 5 01:02:52 -1647.314795* 0.3223 FIRE: 6 01:02:52 -1647.320636* 0.3087 FIRE: 7 01:02:53 -1647.331433* 0.2820 FIRE: 8 01:02:53 -1647.345556* 0.2434 FIRE: 9 01:02:54 -1647.360892* 0.1945 FIRE: 10 01:02:55 -1647.375181* 0.1375 FIRE: 11 01:02:55 -1647.386387* 0.0750 FIRE: 12 01:02:56 -1647.393071* 0.0418 FIRE: 13 01:02:57 -1647.394776* 0.0578 FIRE: 14 01:02:58 -1647.394844* 0.0572 FIRE: 15 01:02:59 -1647.394978* 0.0561 FIRE: 16 01:03:01 -1647.395174* 0.0545 FIRE: 17 01:03:03 -1647.395424* 0.0523 FIRE: 18 01:03:05 -1647.395722* 0.0497 FIRE: 19 01:03:07 -1647.396056* 0.0466 FIRE: 20 01:03:08 -1647.396419* 0.0431 FIRE: 21 01:03:09 -1647.396838* 0.0388 FIRE: 22 01:03:11 -1647.397310* 0.0337 FIRE: 23 01:03:12 -1647.397822* 0.0276 FIRE: 24 01:03:12 -1647.398356* 0.0207 FIRE: 25 01:03:13 -1647.398892* 0.0212 FIRE: 26 01:03:13 -1647.399414* 0.0213 FIRE: 27 01:03:14 -1647.399916* 0.0206 FIRE: 28 01:03:15 -1647.400409* 0.0197 FIRE: 29 01:03:15 -1647.400905* 0.0179 FIRE: 30 01:03:17 -1647.401395* 0.0144 FIRE: 31 01:03:19 -1647.401819* 0.0124 FIRE: 32 01:03:20 -1647.402075* 0.0097 FIRE: 33 01:03:21 -1647.402095* 0.0110 FIRE: 34 01:03:21 -1647.402109* 0.0107 FIRE: 35 01:03:23 -1647.402136* 0.0102 FIRE: 36 01:03:24 -1647.402173* 0.0095 FIRE: 37 01:03:25 -1647.402217* 0.0086 FIRE: 38 01:03:26 -1647.402265* 0.0075 FIRE: 39 01:03:27 -1647.402313* 0.0063 FIRE: 40 01:03:28 -1647.402359* 0.0050 FIRE: 41 01:03:29 -1647.402404* 0.0038 FIRE: 42 01:03:29 -1647.402444* 0.0037 FIRE: 43 01:03:30 -1647.402478* 0.0036 FIRE: 44 01:03:31 -1647.402503* 0.0029 FIRE: 45 01:03:33 -1647.402515* 0.0026 FIRE: 46 01:03:35 -1647.402510* 0.0026 FIRE: 47 01:03:36 -1647.402511* 0.0025 FIRE: 48 01:03:38 -1647.402512* 0.0025 FIRE: 49 01:03:39 -1647.402513* 0.0024 FIRE: 50 01:03:41 -1647.402515* 0.0022 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.156711 Iterations: 166 Function evaluations: 383 Current VFE: 2.1567114112801846 Energy of Supercell: -1656.0366494612272 Unrelaxed Cell Volume: 3921.026502999808 Current Relaxed Cell Volume: 3915.033400112785 Current Relaxation Volume: 5.993102887023269 Current Cell: [[ 1.57608116e+01 0.00000000e+00 0.00000000e+00] [ 4.96534491e-05 1.57608106e+01 0.00000000e+00] [ 1.10253721e-04 -1.26747069e-05 1.57608031e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:14:16 -1647.411045* 0.0033 FIRE: 1 01:14:18 -1647.411048* 0.0030 FIRE: 2 01:14:21 -1647.411054* 0.0026 FIRE: 3 01:14:24 -1647.411059* 0.0019 FIRE: 4 01:14:26 -1647.411063* 0.0012 FIRE: 5 01:14:29 -1647.411065* 0.0016 FIRE: 6 01:14:30 -1647.411065* 0.0021 FIRE: 7 01:14:32 -1647.411065* 0.0020 FIRE: 8 01:14:33 -1647.411066* 0.0019 FIRE: 9 01:14:34 -1647.411066* 0.0017 FIRE: 10 01:14:35 -1647.411067* 0.0014 FIRE: 11 01:14:36 -1647.411067* 0.0011 FIRE: 12 01:14:36 -1647.411068* 0.0007 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.156688 Iterations: 145 Function evaluations: 342 Current VFE: 2.156688358586962 Energy of Supercell: -1656.0366494612272 Unrelaxed Cell Volume: 3921.026502999808 Current Relaxed Cell Volume: 3915.0240771756594 Current Relaxation Volume: 6.002425824148759 Current Cell: [[ 1.57607985e+01 0.00000000e+00 0.00000000e+00] [ 5.02264199e-05 1.57607947e+01 0.00000000e+00] [ 1.05520165e-04 -1.32412893e-05 1.57607946e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:24:23 -1647.411068* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.156688 Iterations: 162 Function evaluations: 360 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:33:59 -1647.411068* 0.0007 FIRE: 1 01:33:59 -1647.411068* 0.0006 FIRE: 2 01:34:00 -1647.411068* 0.0005 FIRE: 3 01:34:01 -1647.411069* 0.0003 FIRE: 4 01:34:01 -1647.411069* 0.0003 FIRE: 5 01:34:02 -1647.411069* 0.0003 FIRE: 6 01:34:02 -1647.411070* 0.0003 FIRE: 7 01:34:03 -1647.411070* 0.0003 FIRE: 8 01:34:05 -1647.411070* 0.0002 FIRE: 9 01:34:07 -1647.411070* 0.0001 FIRE: 10 01:34:08 -1647.411070* 0.0002 FIRE: 11 01:34:10 -1647.411070* 0.0001 FIRE: 12 01:34:13 -1647.411070* 0.0001 FIRE: 13 01:34:15 -1647.411070* 0.0001 FIRE: 14 01:34:17 -1647.411070* 0.0001 FIRE: 15 01:34:19 -1647.411070* 0.0001 FIRE: 16 01:34:21 -1647.411070* 0.0000 FIRE: 17 01:34:23 -1647.411070* 0.0001 FIRE: 18 01:34:26 -1647.411070* 0.0001 FIRE: 19 01:34:28 -1647.411070* 0.0001 FIRE: 20 01:34:29 -1647.411070* 0.0001 Optimization terminated successfully. Current function value: 2.156686 Iterations: 273 Function evaluations: 658 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 2.1566860892630757 Vacancy Formation Energy (unrelaxed): 2.820053569640095 Unrelaxed Cell Volume: 3921.026502999808 Relaxed Cell Volume: 3915.0240771756594 Relaxation Volume: 6.002425824148759 Relaxed Cell Vector: [15.760798424025266, 5.9170817699181075e-05, 15.760782673450928, 1.6679714597717135e-05, -1.4465589362416205e-05, 15.760803745210355] Unrelaxed Cell Vector: [15.76884651184082, 0.0, 15.76884651184082, 0.0, 0.0, 15.76884651184082] Relaxed Cell: [[ 1.57607984e+01 0.00000000e+00 0.00000000e+00] [ 5.91708177e-05 1.57607827e+01 0.00000000e+00] [ 1.66797146e-05 -1.44655894e-05 1.57608037e+01]] Unrelaxed Cell: [[15.76884651 0. 0. ] [ 0. 15.76884651 0. ] [ 0. 0. 15.76884651]] Supercell Size: 5 Unrelaxed Cell: [[19.71105814 0. 0. ] [ 0. 19.71105814 0. ] [ 0. 0. 19.71105814]] Unrelaxed Cell Vector: [19.711058139801025, 0.0, 19.711058139801025, 0.0, 0.0, 19.711058139801025] Unrelaxed Cell Energy: -3234.4465809984886 Energy of Unrelaxed Cell With Vacancy: -3234.4465809984886 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:50:16 -3225.157634* 1.0595 FIRE: 1 01:50:17 -3225.291224* 0.9407 FIRE: 2 01:50:18 -3225.495884* 0.7106 FIRE: 3 01:50:20 -3225.677316* 0.3976 FIRE: 4 01:50:22 -3225.760368* 0.1550 FIRE: 5 01:50:24 -3225.733495* 0.3143 FIRE: 6 01:50:25 -3225.739310* 0.3009 FIRE: 7 01:50:26 -3225.750046* 0.2746 FIRE: 8 01:50:27 -3225.764056* 0.2367 FIRE: 9 01:50:29 -3225.779214* 0.1887 FIRE: 10 01:50:32 -3225.793254* 0.1327 FIRE: 11 01:50:34 -3225.804157* 0.0714 FIRE: 12 01:50:35 -3225.810536* 0.0405 FIRE: 13 01:50:36 -3225.812036* 0.0581 FIRE: 14 01:50:38 -3225.812114* 0.0575 FIRE: 15 01:50:39 -3225.812267* 0.0563 FIRE: 16 01:50:41 -3225.812489* 0.0546 FIRE: 17 01:50:43 -3225.812774* 0.0523 FIRE: 18 01:50:44 -3225.813111* 0.0495 FIRE: 19 01:50:47 -3225.813491* 0.0463 FIRE: 20 01:50:49 -3225.813902* 0.0426 FIRE: 21 01:50:51 -3225.814378* 0.0381 FIRE: 22 01:50:54 -3225.814911* 0.0327 FIRE: 23 01:50:56 -3225.815489* 0.0264 FIRE: 24 01:50:57 -3225.816091* 0.0192 FIRE: 25 01:50:59 -3225.816692* 0.0200 FIRE: 26 01:51:01 -3225.817276* 0.0204 FIRE: 27 01:51:04 -3225.817835* 0.0200 FIRE: 28 01:51:07 -3225.818380* 0.0198 FIRE: 29 01:51:09 -3225.818924* 0.0180 FIRE: 30 01:51:10 -3225.819452* 0.0150 FIRE: 31 01:51:11 -3225.819892* 0.0121 FIRE: 32 01:51:13 -3225.820125* 0.0056 FIRE: 33 01:51:14 -3225.820090* 0.0115 FIRE: 34 01:51:16 -3225.820108* 0.0112 FIRE: 35 01:51:18 -3225.820141* 0.0107 FIRE: 36 01:51:20 -3225.820189* 0.0099 FIRE: 37 01:51:22 -3225.820245* 0.0090 FIRE: 38 01:51:23 -3225.820308* 0.0078 FIRE: 39 01:51:24 -3225.820372* 0.0065 FIRE: 40 01:51:25 -3225.820435* 0.0052 FIRE: 41 01:51:26 -3225.820500* 0.0037 FIRE: 42 01:51:28 -3225.820565* 0.0041 FIRE: 43 01:51:30 -3225.820628* 0.0043 FIRE: 44 01:51:33 -3225.820687* 0.0039 FIRE: 45 01:51:35 -3225.820736* 0.0027 FIRE: 46 01:51:36 -3225.820770* 0.0025 FIRE: 47 01:51:38 -3225.820778* 0.0026 FIRE: 48 01:51:41 -3225.820779* 0.0026 FIRE: 49 01:51:43 -3225.820782* 0.0026 FIRE: 50 01:51:46 -3225.820785* 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.152508 Iterations: 200 Function evaluations: 428 Current VFE: 2.1525078729810048 Energy of Supercell: -3234.4465809984886 Unrelaxed Cell Volume: 7658.254888671492 Current Relaxed Cell Volume: 7652.253938162471 Current Relaxation Volume: 6.000950509021095 Current Cell: [[ 1.97059071e+01 0.00000000e+00 0.00000000e+00] [ 1.70465750e-04 1.97059067e+01 0.00000000e+00] [-5.01322302e-05 -2.25480789e-05 1.97059112e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:03:55 -3225.825180* 0.0021 FIRE: 1 02:03:56 -3225.825184* 0.0020 FIRE: 2 02:03:57 -3225.825191* 0.0019 FIRE: 3 02:03:58 -3225.825199* 0.0016 FIRE: 4 02:04:00 -3225.825207* 0.0013 FIRE: 5 02:04:02 -3225.825214* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.152473 Iterations: 160 Function evaluations: 369 Current VFE: 2.1524733816750086 Energy of Supercell: -3234.4465809984886 Unrelaxed Cell Volume: 7658.254888671492 Current Relaxed Cell Volume: 7652.252906985481 Current Relaxation Volume: 6.001981686011277 Current Cell: [[ 1.97059040e+01 0.00000000e+00 0.00000000e+00] [ 6.07388422e-06 1.97059145e+01 0.00000000e+00] [-5.46069041e-05 -3.34737891e-05 1.97059038e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:12:14 -3225.825214* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.152473 Iterations: 128 Function evaluations: 320 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:19:21 -3225.825214* 0.0009 FIRE: 1 02:19:22 -3225.825215* 0.0009 FIRE: 2 02:19:23 -3225.825217* 0.0008 FIRE: 3 02:19:24 -3225.825220* 0.0007 FIRE: 4 02:19:26 -3225.825222* 0.0005 FIRE: 5 02:19:27 -3225.825225* 0.0005 FIRE: 6 02:19:28 -3225.825228* 0.0005 FIRE: 7 02:19:29 -3225.825231* 0.0004 FIRE: 8 02:19:30 -3225.825234* 0.0002 FIRE: 9 02:19:31 -3225.825237* 0.0002 FIRE: 10 02:19:32 -3225.825238* 0.0002 FIRE: 11 02:19:33 -3225.825238* 0.0002 FIRE: 12 02:19:34 -3225.825238* 0.0002 FIRE: 13 02:19:35 -3225.825239* 0.0002 FIRE: 14 02:19:36 -3225.825239* 0.0002 FIRE: 15 02:19:37 -3225.825239* 0.0001 FIRE: 16 02:19:39 -3225.825239* 0.0001 FIRE: 17 02:19:40 -3225.825239* 0.0001 FIRE: 18 02:19:41 -3225.825239* 0.0001 FIRE: 19 02:19:42 -3225.825239* 0.0001 FIRE: 20 02:19:43 -3225.825239* 0.0001 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 2.152449153629277 Vacancy Formation Energy (unrelaxed): 2.820053569764241 Unrelaxed Cell Volume: 7658.254888671492 Relaxed Cell Volume: 7652.252906985481 Relaxation Volume: 6.001981686011277 Relaxed Cell Vector: [19.70590986110375, 5.846183460701495e-06, 19.70591264061706, -5.6199620045495405e-05, -3.4450002350540644e-05, 19.705905561007256] Unrelaxed Cell Vector: [19.711058139801025, 0.0, 19.711058139801025, 0.0, 0.0, 19.711058139801025] Relaxed Cell: [[ 1.97059099e+01 0.00000000e+00 0.00000000e+00] [ 5.84618346e-06 1.97059126e+01 0.00000000e+00] [-5.61996200e-05 -3.44500024e-05 1.97059056e+01]] Unrelaxed Cell: [[19.71105814 0. 0. ] [ 0. 19.71105814 0. ] [ 0. 0. 19.71105814]] Supercell Size: 6 Unrelaxed Cell: [[23.65326977 0. 0. ] [ 0. 23.65326977 0. ] [ 0. 0. 23.65326977]] Unrelaxed Cell Vector: [23.65326976776123, 0.0, 23.65326976776123, 0.0, 0.0, 23.65326976776123] Unrelaxed Cell Energy: -5589.123692017301 Energy of Unrelaxed Cell With Vacancy: -5589.123692017301 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:35:08 -5579.834745* 1.0595 FIRE: 1 02:35:10 -5579.968671* 0.9405 FIRE: 2 02:35:12 -5580.173790* 0.7100 FIRE: 3 02:35:13 -5580.355453* 0.3965 FIRE: 4 02:35:15 -5580.438237* 0.1542 FIRE: 5 02:35:17 -5580.410934* 0.3156 FIRE: 6 02:35:19 -5580.416811* 0.3021 FIRE: 7 02:35:21 -5580.427669* 0.2757 FIRE: 8 02:35:23 -5580.441866* 0.2376 FIRE: 9 02:35:24 -5580.457269* 0.1893 FIRE: 10 02:35:26 -5580.471613* 0.1331 FIRE: 11 02:35:28 -5580.482869* 0.0715 FIRE: 12 02:35:30 -5580.489640* 0.0424 FIRE: 13 02:35:32 -5580.491584* 0.0584 FIRE: 14 02:35:34 -5580.491665* 0.0578 FIRE: 15 02:35:36 -5580.491825* 0.0567 FIRE: 16 02:35:37 -5580.492058* 0.0550 FIRE: 17 02:35:39 -5580.492357* 0.0528 FIRE: 18 02:35:41 -5580.492712* 0.0501 FIRE: 19 02:35:43 -5580.493113* 0.0469 FIRE: 20 02:35:45 -5580.493548* 0.0432 FIRE: 21 02:35:47 -5580.494054* 0.0388 FIRE: 22 02:35:48 -5580.494626* 0.0335 FIRE: 23 02:35:50 -5580.495251* 0.0273 FIRE: 24 02:35:52 -5580.495910* 0.0203 FIRE: 25 02:35:54 -5580.496580* 0.0210 FIRE: 26 02:35:56 -5580.497242* 0.0211 FIRE: 27 02:35:58 -5580.497890* 0.0203 FIRE: 28 02:35:59 -5580.498531* 0.0197 FIRE: 29 02:36:01 -5580.499171* 0.0177 FIRE: 30 02:36:03 -5580.499792* 0.0147 FIRE: 31 02:36:05 -5580.500317* 0.0122 FIRE: 32 02:36:07 -5580.500624* 0.0063 FIRE: 33 02:36:09 -5580.500655* 0.0128 FIRE: 34 02:36:11 -5580.500674* 0.0125 FIRE: 35 02:36:12 -5580.500710* 0.0119 FIRE: 36 02:36:14 -5580.500762* 0.0111 FIRE: 37 02:36:16 -5580.500824* 0.0101 FIRE: 38 02:36:18 -5580.500892* 0.0088 FIRE: 39 02:36:20 -5580.500963* 0.0075 FIRE: 40 02:36:22 -5580.501033* 0.0060 FIRE: 41 02:36:23 -5580.501107* 0.0043 FIRE: 42 02:36:25 -5580.501181* 0.0046 FIRE: 43 02:36:27 -5580.501255* 0.0047 FIRE: 44 02:36:29 -5580.501326* 0.0041 FIRE: 45 02:36:31 -5580.501390* 0.0027 FIRE: 46 02:36:33 -5580.501441* 0.0027 FIRE: 47 02:36:35 -5580.501472* 0.0029 FIRE: 48 02:36:36 -5580.501488* 0.0045 FIRE: 49 02:36:38 -5580.501491* 0.0044 FIRE: 50 02:36:40 -5580.501496* 0.0041 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.150742 Iterations: 168 Function evaluations: 382 Current VFE: 2.1507417650791467 Energy of Supercell: -5589.123692017301 Unrelaxed Cell Volume: 13233.46444762435 Current Relaxed Cell Volume: 13227.449142320227 Current Relaxation Volume: 6.015305304123103 Current Cell: [[ 2.36496904e+01 0.00000000e+00 0.00000000e+00] [ 1.95655281e-05 2.36496842e+01 0.00000000e+00] [ 1.46019162e-04 -6.39103593e-05 2.36496815e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 02:49:24 -5580.504057* 0.0030 FIRE: 1 02:49:26 -5580.504066* 0.0027 FIRE: 2 02:49:28 -5580.504081* 0.0026 FIRE: 3 02:49:30 -5580.504098* 0.0024 FIRE: 4 02:49:32 -5580.504115* 0.0021 FIRE: 5 02:49:33 -5580.504129* 0.0016 FIRE: 6 02:49:35 -5580.504140* 0.0010 FIRE: 7 02:49:37 -5580.504148* 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.150650 Iterations: 203 Function evaluations: 414 Current VFE: 2.1506504537683213 Energy of Supercell: -5589.123692017301 Unrelaxed Cell Volume: 13233.46444762435 Current Relaxed Cell Volume: 13227.459012596924 Current Relaxation Volume: 6.005435027425847 Current Cell: [[ 2.36497054e+01 0.00000000e+00 0.00000000e+00] [ 2.61900354e-05 2.36496875e+01 0.00000000e+00] [ 4.97062599e-06 -5.57831221e-05 2.36496808e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 03:03:36 -5580.504148* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.150650 Iterations: 129 Function evaluations: 322 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 03:14:26 -5580.504148* 0.0007 FIRE: 1 03:14:28 -5580.504150* 0.0007 FIRE: 2 03:14:30 -5580.504152* 0.0005 FIRE: 3 03:14:31 -5580.504155* 0.0004 FIRE: 4 03:14:33 -5580.504158* 0.0004 FIRE: 5 03:14:35 -5580.504161* 0.0004 FIRE: 6 03:14:37 -5580.504164* 0.0005 FIRE: 7 03:14:39 -5580.504167* 0.0004 FIRE: 8 03:14:41 -5580.504171* 0.0004 FIRE: 9 03:14:42 -5580.504174* 0.0005 FIRE: 10 03:14:44 -5580.504176* 0.0004 FIRE: 11 03:14:46 -5580.504178* 0.0003 FIRE: 12 03:14:48 -5580.504179* 0.0003 FIRE: 13 03:14:50 -5580.504179* 0.0002 FIRE: 14 03:14:52 -5580.504179* 0.0002 FIRE: 15 03:14:54 -5580.504179* 0.0001 FIRE: 16 03:14:55 -5580.504179* 0.0001 FIRE: 17 03:14:57 -5580.504179* 0.0001 FIRE: 18 03:14:59 -5580.504179* 0.0001 FIRE: 19 03:15:01 -5580.504179* 0.0001 FIRE: 20 03:15:03 -5580.504179* 0.0001 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 2.1506199271179867 Vacancy Formation Energy (unrelaxed): 2.8200535699197644 Unrelaxed Cell Volume: 13233.46444762435 Relaxed Cell Volume: 13227.459012596924 Relaxation Volume: 6.005435027425847 Relaxed Cell Vector: [23.64970217561531, 2.6998746007872563e-05, 23.64968849017283, 5.005637844102233e-06, -5.6051079560995266e-05, 23.649685031989456] Unrelaxed Cell Vector: [23.65326976776123, 0.0, 23.65326976776123, 0.0, 0.0, 23.65326976776123] Relaxed Cell: [[ 2.36497022e+01 0.00000000e+00 0.00000000e+00] [ 2.69987460e-05 2.36496885e+01 0.00000000e+00] [ 5.00563784e-06 -5.60510796e-05 2.36496850e+01]] Unrelaxed Cell: [[23.65326977 0. 0. ] [ 0. 23.65326977 0. ] [ 0. 0. 23.65326977]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [2.820053569640095, 2.820053569764241, 2.8200535699197644] Formation Energy By Size: [2.1566860892630757, 2.152449153629277, 2.1506199271179867] Relaxation Volume By Size: [6.002425824148759, 6.001981686011277, 6.005435027425847] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.82005357 2.82005357] Fitting Results: (array([ 2.82005357e+00, -1.62814367e-08]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.15668609 2.15244915] Fitting Results: (array([2.14800384, 0.55566369]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [6.00242582 6.00198169] Fitting Results: (array([6.00151571, 0.05824762]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.82005357 2.82005357] Fitting Results: (array([ 2.82005357e+00, -4.61442789e-08]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.15244915 2.15061993] Fitting Results: (array([2.14810725, 0.54273754]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.00198169 6.00543503] Fitting Results: (array([ 6.01017863, -1.02461778]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.82005357 2.82005357 2.82005357] Fitting Results: (array([ 2.82005357e+00, -2.38755420e-08]), array([3.09339867e-21]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.15668609 2.15244915 2.15061993] Fitting Results: (array([2.14804932, 0.5523766 ]), array([5.79576467e-10]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.00242582 6.00198169 6.00543503] Fitting Results: (array([ 6.00532575, -0.21712281]), array([4.06743943e-06]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.82005357 2.82005357 2.82005357] Fitting Results: (array([ 2.82005357e+00, -1.75661510e-07, 5.26947559e-07]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [2.15668609 2.15244915 2.15061993] Fitting Results: (array([2.1481908 , 0.48667604, 0.22808925]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [6.00242582 6.00198169 6.00543503] Fitting Results: (array([ 6.01717781, -5.72106959, 19.10776967]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.82005357 2.82005357 2.82005357] Fitting Results: (array([ 2.82005357e+00, -1.03988997e-07, 1.01859289e-06]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [2.15668609 2.15244915 2.15061993] Fitting Results: (array([2.14816647, 0.51769949, 0.44089794]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [6.00242582 6.00198169 6.00543503] Fitting Results: (array([ 6.01513943, -3.1221357 , 36.93543699]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.82005357 2.82005357 2.82005357] Fitting Results: (array([ 2.82005357e+00, -8.04458251e-08, 2.71595154e-06]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [2.15668609 2.15244915 2.15061993] Fitting Results: (array([2.14815079, 0.52789015, 1.17559963]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [6.00242582 6.00198169 6.00543503] Fitting Results: (array([ 6.01382617, -2.26843118, 98.48375911]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[2.820053569894491, 2.8200535701333957], [2.8200535699995646], [2.820053570326418], [2.820053570270205], [2.8200535702339864]] Formation Energy Fits By Size: [[2.1480038441118476, 2.148107253338742], [2.148049324628888], [2.148190802515437], [2.1481664703997576], [2.1481507940658533]] Relaxation Volume Fits By Size: [[6.0015157050145715, 6.010178628270037], [6.005325754084382], [6.017177811297629], [6.015139431772846], [6.013826174903914]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 2.8200535701333957 "source-unit" "eV" "source-std-uncert-value" 3.052665033526043e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.468893162067963 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.148107253338742 "source-unit" "eV" "source-std-uncert-value" 8.895134235659318e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.468893162067963 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 6.010178628270037 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007090789845854658 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-b" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-c" { "source-value" 3.942211627960205 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } ]