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: Na bcc Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Na__MO_636041334617_004 [4.322974419593815] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[21.6148721 0. 0. ] [ 0. 21.6148721 0. ] [ 0. 0. 21.6148721]] Unrelaxed Cell Vector: [21.614872097969076, 0.0, 21.614872097969076, 0.0, 0.0, 21.614872097969076] Unrelaxed Cell Energy: -277.2738555483 Energy of Unrelaxed Cell With Vacancy: -277.2738555483 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:52 -275.055665* 0.2979 FIRE: 1 13:18:52 -275.063594* 0.2945 FIRE: 2 13:18:52 -275.079032* 0.2878 FIRE: 3 13:18:52 -275.101164* 0.2778 FIRE: 4 13:18:52 -275.128839* 0.2648 FIRE: 5 13:18:52 -275.160645* 0.2489 FIRE: 6 13:18:52 -275.195012* 0.2303 FIRE: 7 13:18:52 -275.230324* 0.2094 FIRE: 8 13:18:52 -275.268607* 0.1839 FIRE: 9 13:18:52 -275.307863* 0.1536 FIRE: 10 13:18:52 -275.345487* 0.1188 FIRE: 11 13:18:52 -275.378821* 0.0800 FIRE: 12 13:18:52 -275.406361* 0.0970 FIRE: 13 13:18:52 -275.428889* 0.1179 FIRE: 14 13:18:52 -275.449314* 0.1271 FIRE: 15 13:18:52 -275.470852* 0.1202 FIRE: 16 13:18:52 -275.494473* 0.0950 FIRE: 17 13:18:52 -275.517264* 0.0707 FIRE: 18 13:18:52 -275.533904* 0.0566 FIRE: 19 13:18:52 -275.542370* 0.0453 FIRE: 20 13:18:52 -275.544759* 0.0437 FIRE: 21 13:18:52 -275.549243* 0.0407 FIRE: 22 13:18:52 -275.555280* 0.0363 FIRE: 23 13:18:52 -275.562174* 0.0309 FIRE: 24 13:18:52 -275.569184* 0.0276 FIRE: 25 13:18:52 -275.575643* 0.0245 FIRE: 26 13:18:52 -275.581065* 0.0204 FIRE: 27 13:18:52 -275.585563* 0.0149 FIRE: 28 13:18:53 -275.588733* 0.0129 FIRE: 29 13:18:53 -275.590429* 0.0152 FIRE: 30 13:18:53 -275.590776* 0.0138 FIRE: 31 13:18:53 -275.590911* 0.0135 FIRE: 32 13:18:53 -275.591173* 0.0129 FIRE: 33 13:18:53 -275.591544* 0.0120 FIRE: 34 13:18:53 -275.592002* 0.0116 FIRE: 35 13:18:53 -275.592518* 0.0114 FIRE: 36 13:18:53 -275.593062* 0.0110 FIRE: 37 13:18:53 -275.593606* 0.0106 FIRE: 38 13:18:53 -275.594176* 0.0099 FIRE: 39 13:18:53 -275.594735* 0.0090 FIRE: 40 13:18:53 -275.595247* 0.0077 FIRE: 41 13:18:53 -275.595682* 0.0059 FIRE: 42 13:18:53 -275.596042* 0.0047 FIRE: 43 13:18:53 -275.596358* 0.0058 FIRE: 44 13:18:53 -275.596678* 0.0062 FIRE: 45 13:18:53 -275.597050* 0.0058 FIRE: 46 13:18:53 -275.597491* 0.0061 FIRE: 47 13:18:53 -275.597976* 0.0066 FIRE: 48 13:18:53 -275.598418* 0.0053 FIRE: 49 13:18:53 -275.598661* 0.0021 FIRE: 50 13:18:53 -275.598549* 0.0024 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564903 Iterations: 174 Function evaluations: 391 Current VFE: 0.5649030694036128 Energy of Supercell: -277.2738555483 Unrelaxed Cell Volume: 10098.526513793258 Current Relaxed Cell Volume: 10072.56275062502 Current Relaxation Volume: 25.963763168238074 Current Cell: [[ 2.15963332e+01 0.00000000e+00 0.00000000e+00] [ 5.15355595e-05 2.15963294e+01 0.00000000e+00] [ 9.27410993e-05 -2.56060265e-06 2.15963332e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:10 -275.599857* 0.0025 FIRE: 1 13:19:10 -275.599862* 0.0025 FIRE: 2 13:19:11 -275.599871* 0.0024 FIRE: 3 13:19:11 -275.599884* 0.0023 FIRE: 4 13:19:11 -275.599900* 0.0021 FIRE: 5 13:19:11 -275.599918* 0.0019 FIRE: 6 13:19:11 -275.599938* 0.0017 FIRE: 7 13:19:11 -275.599959* 0.0015 FIRE: 8 13:19:11 -275.599981* 0.0013 FIRE: 9 13:19:11 -275.600004* 0.0011 FIRE: 10 13:19:11 -275.600024* 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564736 Iterations: 244 Function evaluations: 493 Current VFE: 0.564735934984526 Energy of Supercell: -277.2738555483 Unrelaxed Cell Volume: 10098.526513793258 Current Relaxed Cell Volume: 10072.527662448372 Current Relaxation Volume: 25.998851344886134 Current Cell: [[ 2.15963047e+01 0.00000000e+00 0.00000000e+00] [-3.97311656e-07 2.15963063e+01 0.00000000e+00] [-5.40972166e-07 -6.25314499e-06 2.15963095e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:16 -275.600024* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.564736 Iterations: 141 Function evaluations: 320 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:32 -275.600024* 0.0008 FIRE: 1 13:20:32 -275.600025* 0.0008 FIRE: 2 13:20:32 -275.600026* 0.0008 FIRE: 3 13:20:32 -275.600028* 0.0008 FIRE: 4 13:20:32 -275.600030* 0.0007 FIRE: 5 13:20:32 -275.600033* 0.0007 FIRE: 6 13:20:32 -275.600036* 0.0007 FIRE: 7 13:20:32 -275.600040* 0.0006 FIRE: 8 13:20:32 -275.600044* 0.0006 FIRE: 9 13:20:32 -275.600048* 0.0006 FIRE: 10 13:20:32 -275.600053* 0.0006 FIRE: 11 13:20:32 -275.600058* 0.0006 FIRE: 12 13:20:32 -275.600063* 0.0006 FIRE: 13 13:20:32 -275.600068* 0.0006 FIRE: 14 13:20:32 -275.600073* 0.0006 FIRE: 15 13:20:32 -275.600078* 0.0006 FIRE: 16 13:20:32 -275.600083* 0.0006 FIRE: 17 13:20:32 -275.600088* 0.0005 FIRE: 18 13:20:32 -275.600093* 0.0003 FIRE: 19 13:20:32 -275.600097* 0.0002 FIRE: 20 13:20:32 -275.600098* 0.0002 Optimization terminated successfully. Current function value: 0.564662 Iterations: 172 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.5646616429838218 Vacancy Formation Energy (unrelaxed): 1.1090954221955371 Unrelaxed Cell Volume: 10098.526513793258 Relaxed Cell Volume: 10072.527662448372 Relaxation Volume: 25.998851344886134 Relaxed Cell Vector: [21.596317624444815, -4.0720811159736626e-07, 21.59632116285657, -5.506115487488318e-07, -6.157701688661034e-06, 21.596316837604235] Unrelaxed Cell Vector: [21.614872097969076, 0.0, 21.614872097969076, 0.0, 0.0, 21.614872097969076] Relaxed Cell: [[ 2.15963176e+01 0.00000000e+00 0.00000000e+00] [-4.07208112e-07 2.15963212e+01 0.00000000e+00] [-5.50611549e-07 -6.15770169e-06 2.15963168e+01]] Unrelaxed Cell: [[21.6148721 0. 0. ] [ 0. 21.6148721 0. ] [ 0. 0. 21.6148721]] Supercell Size: 6 Unrelaxed Cell: [[25.93784652 0. 0. ] [ 0. 25.93784652 0. ] [ 0. 0. 25.93784652]] Unrelaxed Cell Vector: [25.93784651756289, 0.0, 25.93784651756289, 0.0, 0.0, 25.93784651756289] Unrelaxed Cell Energy: -479.1292223876179 Energy of Unrelaxed Cell With Vacancy: -479.1292223876179 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:21 -476.911032* 0.2979 FIRE: 1 13:21:22 -476.918965* 0.2945 FIRE: 2 13:21:22 -476.934410* 0.2878 FIRE: 3 13:21:22 -476.956553* 0.2778 FIRE: 4 13:21:22 -476.984242* 0.2648 FIRE: 5 13:21:22 -477.016066* 0.2489 FIRE: 6 13:21:22 -477.050455* 0.2303 FIRE: 7 13:21:22 -477.085790* 0.2093 FIRE: 8 13:21:22 -477.124100* 0.1839 FIRE: 9 13:21:23 -477.163383* 0.1536 FIRE: 10 13:21:23 -477.201026* 0.1188 FIRE: 11 13:21:23 -477.234362* 0.0799 FIRE: 12 13:21:23 -477.261860* 0.0973 FIRE: 13 13:21:23 -477.284283* 0.1183 FIRE: 14 13:21:23 -477.304522* 0.1274 FIRE: 15 13:21:23 -477.325801* 0.1206 FIRE: 16 13:21:23 -477.349141* 0.0954 FIRE: 17 13:21:23 -477.371710* 0.0710 FIRE: 18 13:21:23 -477.388218* 0.0571 FIRE: 19 13:21:24 -477.396451* 0.0446 FIRE: 20 13:21:24 -477.398823* 0.0431 FIRE: 21 13:21:24 -477.403275* 0.0400 FIRE: 22 13:21:24 -477.409273* 0.0356 FIRE: 23 13:21:24 -477.416130* 0.0305 FIRE: 24 13:21:24 -477.423122* 0.0280 FIRE: 25 13:21:24 -477.429609* 0.0248 FIRE: 26 13:21:24 -477.435138* 0.0206 FIRE: 27 13:21:24 -477.439889* 0.0150 FIRE: 28 13:21:24 -477.443531* 0.0128 FIRE: 29 13:21:25 -477.445974* 0.0153 FIRE: 30 13:21:25 -477.447322* 0.0143 FIRE: 31 13:21:25 -477.447813* 0.0212 FIRE: 32 13:21:25 -477.448010* 0.0210 FIRE: 33 13:21:25 -477.448392* 0.0205 FIRE: 34 13:21:25 -477.448937* 0.0197 FIRE: 35 13:21:25 -477.449614* 0.0187 FIRE: 36 13:21:25 -477.450384* 0.0175 FIRE: 37 13:21:25 -477.451205* 0.0160 FIRE: 38 13:21:25 -477.452036* 0.0144 FIRE: 39 13:21:25 -477.452920* 0.0123 FIRE: 40 13:21:25 -477.453804* 0.0098 FIRE: 41 13:21:25 -477.454624* 0.0077 FIRE: 42 13:21:26 -477.455326* 0.0065 FIRE: 43 13:21:26 -477.455892* 0.0063 FIRE: 44 13:21:26 -477.456368* 0.0069 FIRE: 45 13:21:26 -477.456852* 0.0072 FIRE: 46 13:21:26 -477.457452* 0.0077 FIRE: 47 13:21:26 -477.458226* 0.0077 FIRE: 48 13:21:26 -477.459125* 0.0060 FIRE: 49 13:21:26 -477.459945* 0.0025 FIRE: 50 13:21:27 -477.460378* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.558978 Iterations: 199 Function evaluations: 425 Current VFE: 0.5589780681594902 Energy of Supercell: -479.1292223876179 Unrelaxed Cell Volume: 17450.253815834763 Current Relaxed Cell Volume: 17424.121400763433 Current Relaxation Volume: 26.132415071329888 Current Cell: [[ 2.59248925e+01 0.00000000e+00 0.00000000e+00] [-6.74416970e-07 2.59248944e+01 0.00000000e+00] [ 2.29949938e-05 1.14855883e-04 2.59248904e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:22:36 -477.461149* 0.0020 FIRE: 1 13:22:36 -477.461153* 0.0020 FIRE: 2 13:22:36 -477.461161* 0.0020 FIRE: 3 13:22:36 -477.461172* 0.0019 FIRE: 4 13:22:36 -477.461187* 0.0018 FIRE: 5 13:22:36 -477.461203* 0.0017 FIRE: 6 13:22:36 -477.461221* 0.0016 FIRE: 7 13:22:36 -477.461240* 0.0014 FIRE: 8 13:22:36 -477.461260* 0.0012 FIRE: 9 13:22:36 -477.461281* 0.0010 FIRE: 10 13:22:36 -477.461300* 0.0008 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.558827 Iterations: 178 Function evaluations: 381 Current VFE: 0.5588265430413344 Energy of Supercell: -479.1292223876179 Unrelaxed Cell Volume: 17450.253815834763 Current Relaxed Cell Volume: 17424.10855535729 Current Relaxation Volume: 26.14526047747495 Current Cell: [[ 2.59248893e+01 0.00000000e+00 0.00000000e+00] [-9.86599685e-07 2.59248862e+01 0.00000000e+00] [ 1.90772823e-05 7.46252907e-07 2.59248826e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:23:42 -477.461300* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.558827 Iterations: 126 Function evaluations: 305 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:17 -477.461300* 0.0008 FIRE: 1 13:24:17 -477.461301* 0.0008 FIRE: 2 13:24:17 -477.461302* 0.0008 FIRE: 3 13:24:17 -477.461304* 0.0008 FIRE: 4 13:24:17 -477.461306* 0.0008 FIRE: 5 13:24:17 -477.461309* 0.0007 FIRE: 6 13:24:17 -477.461312* 0.0007 FIRE: 7 13:24:17 -477.461315* 0.0006 FIRE: 8 13:24:17 -477.461319* 0.0006 FIRE: 9 13:24:17 -477.461324* 0.0005 FIRE: 10 13:24:17 -477.461328* 0.0005 FIRE: 11 13:24:17 -477.461333* 0.0004 FIRE: 12 13:24:17 -477.461338* 0.0004 FIRE: 13 13:24:17 -477.461343* 0.0003 FIRE: 14 13:24:17 -477.461348* 0.0004 FIRE: 15 13:24:17 -477.461353* 0.0004 FIRE: 16 13:24:17 -477.461357* 0.0004 FIRE: 17 13:24:17 -477.461362* 0.0004 FIRE: 18 13:24:17 -477.461366* 0.0004 FIRE: 19 13:24:17 -477.461370* 0.0003 FIRE: 20 13:24:17 -477.461373* 0.0005 Optimization terminated successfully. Current function value: 0.558754 Iterations: 190 Function evaluations: 458 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5587540076033406 Vacancy Formation Energy (unrelaxed): 1.1090954221947982 Unrelaxed Cell Volume: 17450.253815834763 Relaxed Cell Volume: 17424.10855535729 Relaxation Volume: 26.14526047747495 Relaxed Cell Vector: [25.924896243002436, -1.0157493322913652e-06, 25.92489597286051, 1.8971404722205136e-05, 7.56947889163902e-07, 25.924894334585904] Unrelaxed Cell Vector: [25.93784651756289, 0.0, 25.93784651756289, 0.0, 0.0, 25.93784651756289] Relaxed Cell: [[ 2.59248962e+01 0.00000000e+00 0.00000000e+00] [-1.01574933e-06 2.59248960e+01 0.00000000e+00] [ 1.89714047e-05 7.56947889e-07 2.59248943e+01]] Unrelaxed Cell: [[25.93784652 0. 0. ] [ 0. 25.93784652 0. ] [ 0. 0. 25.93784652]] Supercell Size: 7 Unrelaxed Cell: [[30.26082094 0. 0. ] [ 0. 30.26082094 0. ] [ 0. 0. 30.26082094]] Unrelaxed Cell Vector: [30.260820937156705, 0.0, 30.260820937156705, 0.0, 0.0, 30.260820937156705] Unrelaxed Cell Energy: -760.8394596263048 Energy of Unrelaxed Cell With Vacancy: -760.8394596263048 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:24:35 -758.621269* 0.2979 FIRE: 1 13:24:35 -758.629202* 0.2945 FIRE: 2 13:24:35 -758.644648* 0.2878 FIRE: 3 13:24:35 -758.666793* 0.2778 FIRE: 4 13:24:35 -758.694485* 0.2648 FIRE: 5 13:24:35 -758.726313* 0.2489 FIRE: 6 13:24:35 -758.760706* 0.2303 FIRE: 7 13:24:35 -758.796047* 0.2094 FIRE: 8 13:24:35 -758.834366* 0.1839 FIRE: 9 13:24:35 -758.873663* 0.1536 FIRE: 10 13:24:35 -758.911324* 0.1188 FIRE: 11 13:24:35 -758.944687* 0.0799 FIRE: 12 13:24:35 -758.972218* 0.0973 FIRE: 13 13:24:35 -758.994678* 0.1183 FIRE: 14 13:24:35 -759.014943* 0.1275 FIRE: 15 13:24:35 -759.036215* 0.1206 FIRE: 16 13:24:35 -759.059484* 0.0954 FIRE: 17 13:24:35 -759.081891* 0.0710 FIRE: 18 13:24:35 -759.098172* 0.0570 FIRE: 19 13:24:35 -759.106241* 0.0450 FIRE: 20 13:24:35 -759.108627* 0.0434 FIRE: 21 13:24:35 -759.113106* 0.0403 FIRE: 22 13:24:36 -759.119142* 0.0359 FIRE: 23 13:24:36 -759.126041* 0.0305 FIRE: 24 13:24:36 -759.133075* 0.0280 FIRE: 25 13:24:36 -759.139596* 0.0248 FIRE: 26 13:24:36 -759.145143* 0.0208 FIRE: 27 13:24:36 -759.149884* 0.0151 FIRE: 28 13:24:36 -759.153477* 0.0128 FIRE: 29 13:24:36 -759.155839* 0.0153 FIRE: 30 13:24:36 -759.157116* 0.0142 FIRE: 31 13:24:36 -759.157631* 0.0212 FIRE: 32 13:24:36 -759.157843* 0.0209 FIRE: 33 13:24:36 -759.158255* 0.0204 FIRE: 34 13:24:36 -759.158843* 0.0197 FIRE: 35 13:24:36 -759.159574* 0.0187 FIRE: 36 13:24:36 -759.160407* 0.0175 FIRE: 37 13:24:36 -759.161299* 0.0161 FIRE: 38 13:24:36 -759.162204* 0.0144 FIRE: 39 13:24:36 -759.163173* 0.0124 FIRE: 40 13:24:36 -759.164150* 0.0099 FIRE: 41 13:24:36 -759.165072* 0.0076 FIRE: 42 13:24:36 -759.165884* 0.0064 FIRE: 43 13:24:36 -759.166575* 0.0064 FIRE: 44 13:24:36 -759.167204* 0.0073 FIRE: 45 13:24:36 -759.167895* 0.0078 FIRE: 46 13:24:36 -759.168768* 0.0079 FIRE: 47 13:24:36 -759.169886* 0.0079 FIRE: 48 13:24:36 -759.171167* 0.0061 FIRE: 49 13:24:36 -759.172349* 0.0037 FIRE: 50 13:24:36 -759.173098* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.556776 Iterations: 199 Function evaluations: 413 Current VFE: 0.5567762037627517 Energy of Supercell: -760.8394596263048 Unrelaxed Cell Volume: 27710.356753848726 Current Relaxed Cell Volume: 27684.083015346565 Current Relaxation Volume: 26.273738502160995 Current Cell: [[ 3.02512522e+01 0.00000000e+00 0.00000000e+00] [ 9.06889584e-05 3.02512536e+01 0.00000000e+00] [-5.44900012e-05 9.78928660e-05 3.02512560e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:25:01 -759.173588* 0.0023 FIRE: 1 13:25:01 -759.173594* 0.0022 FIRE: 2 13:25:01 -759.173606* 0.0022 FIRE: 3 13:25:01 -759.173624* 0.0020 FIRE: 4 13:25:01 -759.173647* 0.0019 FIRE: 5 13:25:01 -759.173673* 0.0019 FIRE: 6 13:25:01 -759.173703* 0.0018 FIRE: 7 13:25:01 -759.173735* 0.0017 FIRE: 8 13:25:01 -759.173771* 0.0017 FIRE: 9 13:25:01 -759.173812* 0.0016 FIRE: 10 13:25:01 -759.173854* 0.0014 FIRE: 11 13:25:01 -759.173896* 0.0013 FIRE: 12 13:25:01 -759.173937* 0.0012 FIRE: 13 13:25:01 -759.173973* 0.0013 FIRE: 14 13:25:02 -759.174007* 0.0013 FIRE: 15 13:25:02 -759.174041* 0.0013 FIRE: 16 13:25:02 -759.174078* 0.0012 FIRE: 17 13:25:02 -759.174123* 0.0011 FIRE: 18 13:25:02 -759.174177* 0.0010 Relaxation Completed. Steps: 18 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.556188 Iterations: 320 Function evaluations: 583 Current VFE: 0.5561875043849795 Energy of Supercell: -760.8394596263048 Unrelaxed Cell Volume: 27710.356753848726 Current Relaxed Cell Volume: 27684.040389501024 Current Relaxation Volume: 26.316364347701892 Current Cell: [[ 3.02512395e+01 0.00000000e+00 0.00000000e+00] [-2.11223126e-06 3.02512350e+01 0.00000000e+00] [-1.48498954e-06 3.99809671e-07 3.02512407e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:05 -759.174177* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.556188 Iterations: 136 Function evaluations: 317 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:07 -759.174177* 0.0010 FIRE: 1 13:28:07 -759.174178* 0.0010 FIRE: 2 13:28:07 -759.174180* 0.0010 FIRE: 3 13:28:07 -759.174183* 0.0010 FIRE: 4 13:28:07 -759.174187* 0.0009 FIRE: 5 13:28:07 -759.174191* 0.0009 FIRE: 6 13:28:07 -759.174197* 0.0009 FIRE: 7 13:28:07 -759.174203* 0.0009 FIRE: 8 13:28:08 -759.174210* 0.0009 FIRE: 9 13:28:08 -759.174218* 0.0008 FIRE: 10 13:28:08 -759.174226* 0.0008 FIRE: 11 13:28:08 -759.174236* 0.0008 FIRE: 12 13:28:08 -759.174247* 0.0007 FIRE: 13 13:28:08 -759.174257* 0.0007 FIRE: 14 13:28:08 -759.174268* 0.0006 FIRE: 15 13:28:08 -759.174279* 0.0005 FIRE: 16 13:28:08 -759.174292* 0.0006 FIRE: 17 13:28:08 -759.174306* 0.0006 FIRE: 18 13:28:08 -759.174321* 0.0006 FIRE: 19 13:28:08 -759.174338* 0.0005 FIRE: 20 13:28:08 -759.174354* 0.0004 Optimization terminated successfully. Current function value: 0.556010 Iterations: 189 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.5560102568829279 Vacancy Formation Energy (unrelaxed): 1.1090954222074743 Unrelaxed Cell Volume: 27710.356753848726 Relaxed Cell Volume: 27684.040389501024 Relaxation Volume: 26.316364347701892 Relaxed Cell Vector: [30.251229119867, -2.129229558462552e-06, 30.25122670121894, -1.4589564621214135e-06, 4.099478942147855e-07, 30.251229043275057] Unrelaxed Cell Vector: [30.260820937156705, 0.0, 30.260820937156705, 0.0, 0.0, 30.260820937156705] Relaxed Cell: [[ 3.02512291e+01 0.00000000e+00 0.00000000e+00] [-2.12922956e-06 3.02512267e+01 0.00000000e+00] [-1.45895646e-06 4.09947894e-07 3.02512290e+01]] Unrelaxed Cell: [[30.26082094 0. 0. ] [ 0. 30.26082094 0. ] [ 0. 0. 30.26082094]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.1090954221955371, 1.1090954221947982, 1.1090954222074743] Formation Energy By Size: [0.5646616429838218, 0.5587540076033406, 0.5560102568829279] Relaxation Volume By Size: [25.998851344886134, 26.14526047747495, 26.316364347701892] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.10909542 1.10909542] Fitting Results: (array([1.10909542e+00, 2.19322938e-10]), 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: [0.56466164 0.55875401] Fitting Results: (array([0.55063912, 1.75281489]), 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: [25.99885134 26.14526048] Fitting Results: (array([ 26.34637192, -43.44007231]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, -7.39497324e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.55875401 0.55601026] Fitting Results: (array([0.55134372, 1.60062207]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [26.14526048 26.31636435] Fitting Results: (array([ 26.60737565, -99.81687825]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, -1.99088937e-09]), array([4.81955528e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([0.55095499, 1.7086388 ]), array([1.92559552e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [25.99885134 26.14526048 26.31636435] Fitting Results: (array([ 26.46337926, -59.80422909]), array([0.00264227]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, -4.82310457e-08, 1.97122428e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([0.55208241, 0.78436989, 3.94017118]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [25.99885134 26.14526048 26.31636435] Fitting Results: (array([ 26.8810086 , -402.18128137, 1459.55812333]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, -2.60232100e-08, 4.62105511e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([0.55187972, 1.22827003, 9.23677146]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [25.99885134 26.14526048 26.31636435] Fitting Results: (array([ 26.80592459, -237.74729351, 3421.5784598 ]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.10909542 1.10909542 1.10909542] Fitting Results: (array([ 1.10909542e+00, -1.86935006e-08, 1.49748593e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.56466164 0.55875401 0.55601026] Fitting Results: (array([ 0.55174773, 1.37477954, 29.93241802]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [25.99885134 26.14526048 26.31636435] Fitting Results: (array([ 26.75703376, -183.47575769, 11087.86951696]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[1.109095422193783, 1.109095422229034], [1.109095422209586], [1.1090954222659892], [1.1090954222558487], [1.109095422249246]] Formation Energy Fits By Size: [[0.5506391238389434, 0.5513437202245883], [0.550954992687722], [0.5520824099837321], [0.5518797158546477], [0.5517477319136052]] Relaxation Volume Fits By Size: [[26.34637192333871, 26.607375654544573], [26.463379262267132], [26.881008598550707], [26.80592458582738], [26.75703375730023]] [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" 1.109095422229034 "source-unit" "eV" "source-std-uncert-value" 0.00017724750205161784 } "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" [ "bcc" ] } "host-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-c" { "source-value" 4.322974419593815 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1090954221939544 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.322974419593815 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 0.5513437202245883 "source-unit" "eV" "source-std-uncert-value" 0.0007596573156677218 } "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" [ "bcc" ] } "host-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-c" { "source-value" 4.322974419593815 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1090954221939544 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.322974419593815 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 26.607375654544573 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2750360890243073 } "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" [ "bcc" ] } "host-a" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-b" { "source-value" 4.322974419593815 "source-unit" "angstrom" } "host-c" { "source-value" 4.322974419593815 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } ]