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: Si diamond TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 [5.446553215384484] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.33965965 0. 0. ] [ 0. 16.33965965 0. ] [ 0. 0. 16.33965965]] Unrelaxed Cell Vector: [16.339659646153454, 0.0, 16.339659646153454, 0.0, 0.0, 16.339659646153454] Unrelaxed Cell Energy: -1176.0732983762132 Energy of Unrelaxed Cell With Vacancy: -1176.0732983762132 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:59:01 -1166.829721* 0.3872 FIRE: 1 11:59:35 -1166.845188* 0.4246 FIRE: 2 12:00:00 -1166.873914* 0.4941 FIRE: 3 12:00:25 -1166.914934* 0.5761 FIRE: 4 12:00:50 -1166.970283* 0.6173 FIRE: 5 12:01:17 -1167.037114* 0.5290 FIRE: 6 12:01:42 -1167.095489* 0.2770 FIRE: 7 12:02:06 -1167.122299* 0.0966 FIRE: 8 12:02:35 -1167.123399* 0.1320 FIRE: 9 12:03:00 -1167.124267* 0.1299 FIRE: 10 12:03:26 -1167.125918* 0.1257 FIRE: 11 12:03:49 -1167.128189* 0.1195 FIRE: 12 12:04:09 -1167.130880* 0.1110 FIRE: 13 12:04:30 -1167.133776* 0.1004 FIRE: 14 12:04:50 -1167.136690* 0.0876 FIRE: 15 12:05:10 -1167.139479* 0.0728 FIRE: 16 12:05:30 -1167.142300* 0.0561 FIRE: 17 12:05:49 -1167.144983* 0.0502 FIRE: 18 12:06:09 -1167.147281* 0.0379 FIRE: 19 12:06:30 -1167.148833* 0.0226 FIRE: 20 12:06:50 -1167.149309* 0.0493 FIRE: 21 12:07:08 -1167.149354* 0.0486 FIRE: 22 12:07:25 -1167.149442* 0.0472 FIRE: 23 12:07:42 -1167.149566* 0.0452 FIRE: 24 12:08:00 -1167.149719* 0.0425 FIRE: 25 12:08:12 -1167.149890* 0.0392 FIRE: 26 12:08:25 -1167.150072* 0.0355 FIRE: 27 12:08:37 -1167.150252* 0.0314 FIRE: 28 12:08:51 -1167.150441* 0.0265 FIRE: 29 12:09:03 -1167.150626* 0.0208 FIRE: 30 12:09:19 -1167.150794* 0.0145 FIRE: 31 12:09:34 -1167.150931* 0.0081 FIRE: 32 12:09:47 -1167.151032* 0.0096 FIRE: 33 12:10:01 -1167.151100* 0.0102 FIRE: 34 12:10:13 -1167.151146* 0.0095 FIRE: 35 12:10:25 -1167.151185* 0.0119 FIRE: 36 12:10:41 -1167.151222* 0.0128 FIRE: 37 12:10:54 -1167.151245* 0.0118 FIRE: 38 12:11:05 -1167.151251* 0.0116 FIRE: 39 12:11:16 -1167.151262* 0.0112 FIRE: 40 12:11:28 -1167.151277* 0.0106 FIRE: 41 12:11:42 -1167.151296* 0.0098 FIRE: 42 12:11:53 -1167.151316* 0.0089 FIRE: 43 12:12:05 -1167.151337* 0.0078 FIRE: 44 12:12:16 -1167.151355* 0.0065 FIRE: 45 12:12:28 -1167.151373* 0.0050 FIRE: 46 12:12:39 -1167.151386* 0.0031 FIRE: 47 12:12:51 -1167.151394* 0.0009 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.466408 Iterations: 474 Function evaluations: 841 Current VFE: 3.466407818238622 Energy of Supercell: -1176.0732983762132 Unrelaxed Cell Volume: 4362.435490740062 Current Relaxed Cell Volume: 4350.35673370177 Current Relaxation Volume: 12.07875703829177 Current Cell: [[ 1.63245654e+01 0.00000000e+00 0.00000000e+00] [-5.85686253e-06 1.63245652e+01 0.00000000e+00] [ 5.54347539e-05 5.65941906e-06 1.63245651e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:53:12 -1167.162107* 0.0147 FIRE: 1 14:53:22 -1167.162118* 0.0138 FIRE: 2 14:53:34 -1167.162137* 0.0122 FIRE: 3 14:53:45 -1167.162159* 0.0100 FIRE: 4 14:53:56 -1167.162179* 0.0074 FIRE: 5 14:54:07 -1167.162197* 0.0049 FIRE: 6 14:54:18 -1167.162213* 0.0040 FIRE: 7 14:54:29 -1167.162226* 0.0034 FIRE: 8 14:54:40 -1167.162237* 0.0019 FIRE: 9 14:54:51 -1167.162242* 0.0018 FIRE: 10 14:55:02 -1167.162242* 0.0018 FIRE: 11 14:55:13 -1167.162243* 0.0018 FIRE: 12 14:55:25 -1167.162244* 0.0018 FIRE: 13 14:55:35 -1167.162245* 0.0018 FIRE: 14 14:55:46 -1167.162246* 0.0018 FIRE: 15 14:55:57 -1167.162247* 0.0017 FIRE: 16 14:56:08 -1167.162248* 0.0016 FIRE: 17 14:56:20 -1167.162248* 0.0015 FIRE: 18 14:56:31 -1167.162249* 0.0012 FIRE: 19 14:56:42 -1167.162250* 0.0009 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.466262 Iterations: 251 Function evaluations: 494 Current VFE: 3.4662619335249474 Energy of Supercell: -1176.0732983762132 Unrelaxed Cell Volume: 4362.435490740062 Current Relaxed Cell Volume: 4350.157401629255 Current Relaxation Volume: 12.278089110806832 Current Cell: [[ 1.63243160e+01 0.00000000e+00 0.00000000e+00] [-7.48597891e-06 1.63243158e+01 0.00000000e+00] [ 2.18513118e-05 5.92280600e-06 1.63243159e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:29:24 -1167.162253* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.466262 Iterations: 173 Function evaluations: 372 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 17:38:13 -1167.162253* 0.0006 FIRE: 1 17:38:24 -1167.162253* 0.0005 FIRE: 2 17:38:35 -1167.162253* 0.0004 FIRE: 3 17:38:46 -1167.162253* 0.0002 FIRE: 4 17:38:57 -1167.162253* 0.0002 FIRE: 5 17:39:08 -1167.162253* 0.0003 FIRE: 6 17:39:20 -1167.162253* 0.0003 FIRE: 7 17:39:30 -1167.162253* 0.0003 FIRE: 8 17:39:41 -1167.162253* 0.0003 FIRE: 9 17:39:53 -1167.162253* 0.0002 FIRE: 10 17:40:03 -1167.162253* 0.0001 FIRE: 11 17:40:14 -1167.162253* 0.0001 FIRE: 12 17:40:25 -1167.162253* 0.0001 FIRE: 13 17:40:37 -1167.162253* 0.0001 FIRE: 14 17:40:48 -1167.162253* 0.0001 FIRE: 15 17:40:59 -1167.162253* 0.0002 FIRE: 16 17:41:10 -1167.162253* 0.0002 FIRE: 17 17:41:21 -1167.162253* 0.0002 FIRE: 18 17:41:32 -1167.162254* 0.0001 FIRE: 19 17:41:43 -1167.162254* 0.0001 FIRE: 20 17:41:55 -1167.162254* 0.0001 Optimization terminated successfully. Current function value: 3.466261 Iterations: 302 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.466261076918272 Vacancy Formation Energy (unrelaxed): 3.7987935949756775 Unrelaxed Cell Volume: 4362.435490740062 Relaxed Cell Volume: 4350.157401629255 Relaxation Volume: 12.278089110806832 Relaxed Cell Vector: [16.324320315663634, -2.4833692507844807e-06, 16.324320195383034, 7.05405805178444e-06, 8.458206947484346e-06, 16.324320101094763] Unrelaxed Cell Vector: [16.339659646153454, 0.0, 16.339659646153454, 0.0, 0.0, 16.339659646153454] Relaxed Cell: [[ 1.63243203e+01 0.00000000e+00 0.00000000e+00] [-2.48336925e-06 1.63243202e+01 0.00000000e+00] [ 7.05405805e-06 8.45820695e-06 1.63243201e+01]] Unrelaxed Cell: [[16.33965965 0. 0. ] [ 0. 16.33965965 0. ] [ 0. 0. 16.33965965]] Supercell Size: 4 Unrelaxed Cell: [[21.78621286 0. 0. ] [ 0. 21.78621286 0. ] [ 0. 0. 21.78621286]] Unrelaxed Cell Vector: [21.786212861537937, 0.0, 21.786212861537937, 0.0, 0.0, 21.786212861537937] Unrelaxed Cell Energy: -2787.7292998547346 Energy of Unrelaxed Cell With Vacancy: -2787.7292998547346 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:37:30 -2778.485722* 0.3872 FIRE: 1 19:37:45 -2778.501209* 0.4246 FIRE: 2 19:38:00 -2778.529956* 0.4941 FIRE: 3 19:38:12 -2778.570992* 0.5760 FIRE: 4 19:38:26 -2778.626367* 0.6171 FIRE: 5 19:38:41 -2778.693252* 0.5288 FIRE: 6 19:38:56 -2778.751714* 0.2768 FIRE: 7 19:39:09 -2778.778631* 0.0967 FIRE: 8 19:39:22 -2778.779882* 0.1322 FIRE: 9 19:39:37 -2778.780764* 0.1302 FIRE: 10 19:39:51 -2778.782439* 0.1260 FIRE: 11 19:40:03 -2778.784746* 0.1197 FIRE: 12 19:40:18 -2778.787483* 0.1113 FIRE: 13 19:40:31 -2778.790436* 0.1007 FIRE: 14 19:40:47 -2778.793422* 0.0879 FIRE: 15 19:41:02 -2778.796301* 0.0731 FIRE: 16 19:41:17 -2778.799253* 0.0569 FIRE: 17 19:41:32 -2778.802134* 0.0512 FIRE: 18 19:41:46 -2778.804727* 0.0392 FIRE: 19 19:41:59 -2778.806715* 0.0223 FIRE: 20 19:42:13 -2778.807793* 0.0494 FIRE: 21 19:42:27 -2778.808026* 0.0704 FIRE: 22 19:42:39 -2778.808130* 0.0692 FIRE: 23 19:42:54 -2778.808327* 0.0669 FIRE: 24 19:43:07 -2778.808602* 0.0635 FIRE: 25 19:43:22 -2778.808929* 0.0590 FIRE: 26 19:43:35 -2778.809284* 0.0537 FIRE: 27 19:43:48 -2778.809642* 0.0475 FIRE: 28 19:44:01 -2778.809983* 0.0408 FIRE: 29 19:44:17 -2778.810322* 0.0328 FIRE: 30 19:44:31 -2778.810638* 0.0237 FIRE: 31 19:44:45 -2778.810912* 0.0138 FIRE: 32 19:44:59 -2778.811127* 0.0122 FIRE: 33 19:45:11 -2778.811278* 0.0120 FIRE: 34 19:45:23 -2778.811378* 0.0135 FIRE: 35 19:45:37 -2778.811468* 0.0188 FIRE: 36 19:45:52 -2778.811600* 0.0211 FIRE: 37 19:46:07 -2778.811784* 0.0201 FIRE: 38 19:46:22 -2778.811962* 0.0160 FIRE: 39 19:46:37 -2778.812047* 0.0093 FIRE: 40 19:46:53 -2778.812057* 0.0092 FIRE: 41 19:47:06 -2778.812074* 0.0090 FIRE: 42 19:47:22 -2778.812096* 0.0087 FIRE: 43 19:47:36 -2778.812118* 0.0083 FIRE: 44 19:47:51 -2778.812137* 0.0077 FIRE: 45 19:48:03 -2778.812154* 0.0069 FIRE: 46 19:48:15 -2778.812167* 0.0059 FIRE: 47 19:48:30 -2778.812178* 0.0045 FIRE: 48 19:48:46 -2778.812187* 0.0028 FIRE: 49 19:49:01 -2778.812190* 0.0017 FIRE: 50 19:49:13 -2778.812191* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.467737 Iterations: 316 Function evaluations: 600 Current VFE: 3.467736569769386 Energy of Supercell: -2787.7292998547346 Unrelaxed Cell Volume: 10340.587829902375 Current Relaxed Cell Volume: 10328.499227031416 Current Relaxation Volume: 12.088602870959221 Current Cell: [[ 2.17777205e+01 0.00000000e+00 0.00000000e+00] [-2.00565095e-05 2.17777201e+01 0.00000000e+00] [ 1.24818611e-05 -9.72700804e-06 2.17777190e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 22:05:07 -2778.816779* 0.0061 FIRE: 1 22:05:22 -2778.816783* 0.0057 FIRE: 2 22:05:35 -2778.816789* 0.0050 FIRE: 3 22:05:50 -2778.816794* 0.0041 FIRE: 4 22:06:02 -2778.816799* 0.0031 FIRE: 5 22:06:17 -2778.816803* 0.0020 FIRE: 6 22:06:31 -2778.816805* 0.0017 FIRE: 7 22:06:46 -2778.816806* 0.0014 FIRE: 8 22:06:58 -2778.816807* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.467709 Iterations: 146 Function evaluations: 339 Current VFE: 3.467709055191335 Energy of Supercell: -2787.7292998547346 Unrelaxed Cell Volume: 10340.587829902375 Current Relaxed Cell Volume: 10328.436579355188 Current Relaxation Volume: 12.151250547187374 Current Cell: [[ 2.17776759e+01 0.00000000e+00 0.00000000e+00] [-2.00019289e-05 2.17776761e+01 0.00000000e+00] [ 1.25302660e-05 -9.98737565e-06 2.17776755e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 23:24:56 -2778.816807* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.467709 Iterations: 222 Function evaluations: 444 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 01:06:56 -2778.816807* 0.0009 FIRE: 1 01:07:09 -2778.816808* 0.0008 FIRE: 2 01:07:23 -2778.816808* 0.0006 FIRE: 3 01:07:38 -2778.816809* 0.0004 FIRE: 4 01:07:50 -2778.816810* 0.0003 FIRE: 5 01:08:03 -2778.816810* 0.0004 FIRE: 6 01:08:15 -2778.816810* 0.0004 FIRE: 7 01:08:28 -2778.816810* 0.0004 FIRE: 8 01:08:42 -2778.816810* 0.0004 FIRE: 9 01:08:55 -2778.816810* 0.0004 FIRE: 10 01:09:08 -2778.816810* 0.0003 FIRE: 11 01:09:22 -2778.816810* 0.0003 FIRE: 12 01:09:35 -2778.816810* 0.0002 FIRE: 13 01:09:51 -2778.816810* 0.0002 FIRE: 14 01:10:05 -2778.816810* 0.0002 FIRE: 15 01:10:18 -2778.816810* 0.0001 FIRE: 16 01:10:33 -2778.816810* 0.0002 FIRE: 17 01:10:48 -2778.816810* 0.0002 FIRE: 18 01:11:00 -2778.816810* 0.0002 FIRE: 19 01:11:12 -2778.816810* 0.0002 FIRE: 20 01:11:24 -2778.816811* 0.0002 Optimization terminated successfully. Current function value: 3.467706 Iterations: 336 Function evaluations: 684 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.4677055511724575 Vacancy Formation Energy (unrelaxed): 3.798793594680774 Unrelaxed Cell Volume: 10340.587829902375 Relaxed Cell Volume: 10328.436579355188 Relaxation Volume: 12.151250547187374 Relaxed Cell Vector: [21.777672355771983, -1.3245148266949994e-06, 21.777672456324993, 7.131611721659998e-07, -5.811300044549783e-07, 21.777672060825996] Unrelaxed Cell Vector: [21.786212861537937, 0.0, 21.786212861537937, 0.0, 0.0, 21.786212861537937] Relaxed Cell: [[ 2.17776724e+01 0.00000000e+00 0.00000000e+00] [-1.32451483e-06 2.17776725e+01 0.00000000e+00] [ 7.13161172e-07 -5.81130004e-07 2.17776721e+01]] Unrelaxed Cell: [[21.78621286 0. 0. ] [ 0. 21.78621286 0. ] [ 0. 0. 21.78621286]] Supercell Size: 5 Unrelaxed Cell: [[27.23276608 0. 0. ] [ 0. 27.23276608 0. ] [ 0. 0. 27.23276608]] Unrelaxed Cell Vector: [27.23276607692242, 0.0, 27.23276607692242, 0.0, 0.0, 27.23276607692242] Unrelaxed Cell Energy: -5444.783788778774 Energy of Unrelaxed Cell With Vacancy: -5444.783788778774 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 03:48:18 -5435.540211* 0.3872 FIRE: 1 03:48:34 -5435.555698* 0.4246 FIRE: 2 03:48:54 -5435.584445* 0.4941 FIRE: 3 03:49:14 -5435.625481* 0.5760 FIRE: 4 03:49:33 -5435.680855* 0.6171 FIRE: 5 03:49:52 -5435.747740* 0.5288 FIRE: 6 03:50:11 -5435.806205* 0.2768 FIRE: 7 03:50:31 -5435.833129* 0.0967 FIRE: 8 03:50:50 -5435.834384* 0.1322 FIRE: 9 03:51:10 -5435.835266* 0.1302 FIRE: 10 03:51:29 -5435.836940* 0.1260 FIRE: 11 03:51:48 -5435.839247* 0.1197 FIRE: 12 03:52:07 -5435.841982* 0.1113 FIRE: 13 03:52:26 -5435.844936* 0.1007 FIRE: 14 03:52:42 -5435.847921* 0.0879 FIRE: 15 03:52:57 -5435.850801* 0.0731 FIRE: 16 03:53:16 -5435.853756* 0.0568 FIRE: 17 03:53:35 -5435.856643* 0.0511 FIRE: 18 03:53:55 -5435.859249* 0.0391 FIRE: 19 03:54:08 -5435.861261* 0.0223 FIRE: 20 03:54:24 -5435.862380* 0.0494 FIRE: 21 03:54:42 -5435.862678* 0.0704 FIRE: 22 03:54:58 -5435.862784* 0.0692 FIRE: 23 03:55:14 -5435.862987* 0.0669 FIRE: 24 03:55:32 -5435.863269* 0.0635 FIRE: 25 03:55:51 -5435.863607* 0.0590 FIRE: 26 03:56:08 -5435.863976* 0.0537 FIRE: 27 03:56:28 -5435.864352* 0.0475 FIRE: 28 03:56:46 -5435.864714* 0.0408 FIRE: 29 03:57:02 -5435.865082* 0.0329 FIRE: 30 03:57:21 -5435.865436* 0.0238 FIRE: 31 03:57:39 -5435.865760* 0.0140 FIRE: 32 03:57:59 -5435.866040* 0.0124 FIRE: 33 03:58:18 -5435.866272* 0.0124 FIRE: 34 03:58:37 -5435.866466* 0.0131 FIRE: 35 03:58:56 -5435.866661* 0.0184 FIRE: 36 03:59:15 -5435.866903* 0.0207 FIRE: 37 03:59:31 -5435.867207* 0.0195 FIRE: 38 03:59:52 -5435.867513* 0.0151 FIRE: 39 04:00:10 -5435.867736* 0.0081 FIRE: 40 04:00:29 -5435.867838* 0.0075 FIRE: 41 04:00:45 -5435.867850* 0.0070 FIRE: 42 04:00:59 -5435.867871* 0.0060 FIRE: 43 04:01:15 -5435.867897* 0.0046 FIRE: 44 04:01:36 -5435.867922* 0.0030 FIRE: 45 04:01:54 -5435.867943* 0.0030 FIRE: 46 04:02:13 -5435.867960* 0.0030 FIRE: 47 04:02:29 -5435.867972* 0.0033 FIRE: 48 04:02:48 -5435.867983* 0.0033 FIRE: 49 04:03:07 -5435.867991* 0.0029 FIRE: 50 04:03:26 -5435.867997* 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: 3.468650 Iterations: 536 Function evaluations: 927 Current VFE: 3.468650187213825 Energy of Supercell: -5444.783788778774 Unrelaxed Cell Volume: 20196.460605278055 Current Relaxed Cell Volume: 20184.379405674492 Current Relaxation Volume: 12.081199603562709 Current Cell: [[ 2.72273354e+01 0.00000000e+00 0.00000000e+00] [-8.01410712e-08 2.72273349e+01 0.00000000e+00] [-1.65691923e-07 1.37594611e-07 2.72273345e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 08:57:23 -5435.870355* 0.0025 FIRE: 1 08:57:42 -5435.870359* 0.0021 FIRE: 2 08:58:02 -5435.870365* 0.0014 FIRE: 3 08:58:20 -5435.870371* 0.0010 FIRE: 4 08:58:39 -5435.870377* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.468628 Iterations: 109 Function evaluations: 288 Current VFE: 3.46862832977331 Energy of Supercell: -5444.783788778774 Unrelaxed Cell Volume: 20196.460605278055 Current Relaxed Cell Volume: 20184.369220326724 Current Relaxation Volume: 12.091384951330838 Current Cell: [[ 2.72273303e+01 0.00000000e+00 0.00000000e+00] [-8.10579154e-08 2.72273302e+01 0.00000000e+00] [-1.69754785e-07 1.36394040e-07 2.72273305e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 10:28:21 -5435.870377* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.468628 Iterations: 97 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 11:47:22 -5435.870377* 0.0010 FIRE: 1 11:47:41 -5435.870377* 0.0010 FIRE: 2 11:47:59 -5435.870379* 0.0010 FIRE: 3 11:48:17 -5435.870380* 0.0010 FIRE: 4 11:48:35 -5435.870382* 0.0010 FIRE: 5 11:48:53 -5435.870384* 0.0009 FIRE: 6 11:49:11 -5435.870386* 0.0007 FIRE: 7 11:49:26 -5435.870387* 0.0005 FIRE: 8 11:49:41 -5435.870389* 0.0004 FIRE: 9 11:49:59 -5435.870391* 0.0004 FIRE: 10 11:50:17 -5435.870392* 0.0004 FIRE: 11 11:50:35 -5435.870394* 0.0006 FIRE: 12 11:50:51 -5435.870394* 0.0006 FIRE: 13 11:51:09 -5435.870395* 0.0005 FIRE: 14 11:51:27 -5435.870395* 0.0005 FIRE: 15 11:51:44 -5435.870395* 0.0005 FIRE: 16 11:52:03 -5435.870395* 0.0004 FIRE: 17 11:52:21 -5435.870395* 0.0003 FIRE: 18 11:52:39 -5435.870395* 0.0002 FIRE: 19 11:52:55 -5435.870395* 0.0002 FIRE: 20 11:53:13 -5435.870395* 0.0001 Optimization terminated successfully. Current function value: 3.468610 Iterations: 165 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.4686096167597498 Vacancy Formation Energy (unrelaxed): 3.7987935946775906 Unrelaxed Cell Volume: 20196.460605278055 Relaxed Cell Volume: 20184.369220326724 Relaxation Volume: 12.091384951330838 Relaxed Cell Vector: [27.22732073701784, -8.161136999631839e-08, 27.227320988602116, -1.6908771606442979e-07, 1.3941052730905223e-07, 27.22732072670381] Unrelaxed Cell Vector: [27.23276607692242, 0.0, 27.23276607692242, 0.0, 0.0, 27.23276607692242] Relaxed Cell: [[ 2.72273207e+01 0.00000000e+00 0.00000000e+00] [-8.16113700e-08 2.72273210e+01 0.00000000e+00] [-1.69087716e-07 1.39410527e-07 2.72273207e+01]] Unrelaxed Cell: [[27.23276608 0. 0. ] [ 0. 27.23276608 0. ] [ 0. 0. 27.23276608]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.7987935949756775, 3.798793594680774, 3.7987935946775906] Formation Energy By Size: [3.466261076918272, 3.4677055511724575, 3.4686096167597498] Relaxation Volume By Size: [12.278089110806832, 12.151250547187374, 12.091384951330838] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.79879359 3.79879359] Fitting Results: (array([3.79879359e+00, 1.37727931e-08]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.46626108 3.46770555] Fitting Results: (array([ 3.46875963, -0.06746085]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [12.27808911 12.15125055] Fitting Results: (array([12.05869268, 5.92370373]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.79879359 3.79879359] Fitting Results: (array([3.79879359e+00, 4.17428368e-10]), 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: [3.46770555 3.46860962] Fitting Results: (array([ 3.46955814, -0.11856598]), 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: [12.15125055 12.09138495] Fitting Results: (array([12.02857515, 7.85122569]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.79879359 3.79879359 3.79879359] Fitting Results: (array([3.79879359e+00, 1.10270870e-08]), array([3.49652369e-21]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.46626108 3.46770555 3.46860962] Fitting Results: (array([ 3.46910197, -0.07796732]), array([5.11988966e-08]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [12.27808911 12.15125055 12.09138495] Fitting Results: (array([12.0457807 , 6.31997425]), array([7.28333568e-05]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.79879359 3.79879359 3.79879359] Fitting Results: (array([ 3.79879359e+00, -4.36400473e-08, 1.45664430e-07]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.46626108 3.46770555 3.46860962] Fitting Results: (array([ 3.47001503, -0.2871561 , 0.55739822]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [12.27808911 12.15125055 12.09138495] Fitting Results: (array([ 12.01134295, 14.20990577, -21.02327832]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.79879359 3.79879359 3.79879359] Fitting Results: (array([ 3.79879359e+00, -1.85974519e-08, 2.20830160e-07]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.46626108 3.46770555 3.46860962] Fitting Results: (array([ 3.46986983, -0.19132832, 0.84502674]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [12.27808911 12.15125055 12.09138495] Fitting Results: (array([ 12.01681919, 10.59558858, -31.87170612]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.79879359 3.79879359 3.79879359] Fitting Results: (array([ 3.79879359e+00, -1.04485827e-08, 4.59938866e-07]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.46626108 3.46770555 3.46860962] Fitting Results: (array([ 3.46977814, -0.16014593, 1.759998 ]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [12.27808911 12.15125055 12.09138495] Fitting Results: (array([ 12.02027746, 9.41948853, -66.38149601]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] 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: [[3.7987935944655713, 3.7987935946742493], [3.79879359455504], [3.7987935947936475], [3.7987935947557023], [3.798793594731743]] Formation Energy Fits By Size: [[3.4687596269795633, 3.4695581445890387], [3.469101967172433], [3.4700150283759035], [3.469869834778619], [3.4697781443385884]] Relaxation Volume Fits By Size: [[12.058692676438032, 12.028575145842009], [12.045780699155966], [12.011342950500985], [12.016819188666148], [12.020277458841067]] [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" 3.7987935946742493 "source-unit" "eV" "source-std-uncert-value" 1.871301356042642e-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" [ "diamond" ] } "host-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.444783788778768 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.4695581445890387 "source-unit" "eV" "source-std-uncert-value" 0.00045726684941774616 } "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" [ "diamond" ] } "host-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.444783788778768 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 12.028575145842009 "source-unit" "angstrom^3" "source-std-uncert-value" 0.02731294159898103 } "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" [ "diamond" ] } "host-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]