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: Cr bcc Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_004 [2.897539623081684] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.48769812 0. 0. ] [ 0. 14.48769812 0. ] [ 0. 0. 14.48769812]] Unrelaxed Cell Vector: [14.48769811540842, 0.0, 14.48769811540842, 0.0, 0.0, 14.48769811540842] Unrelaxed Cell Energy: -910.4984046876012 Energy of Unrelaxed Cell With Vacancy: -910.4984046876012 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:18:52 -903.214417* 0.9563 FIRE: 1 13:18:52 -903.289914* 0.8610 FIRE: 2 13:18:52 -903.413091* 0.6923 FIRE: 3 13:18:52 -903.549074* 0.4873 FIRE: 4 13:18:52 -903.677091* 0.3423 FIRE: 5 13:18:52 -903.791867* 0.3192 FIRE: 6 13:18:52 -903.889860* 0.2679 FIRE: 7 13:18:52 -903.964081* 0.1808 FIRE: 8 13:18:52 -904.017799* 0.1627 FIRE: 9 13:18:52 -904.055987* 0.2165 FIRE: 10 13:18:52 -904.072742* 0.1975 FIRE: 11 13:18:52 -904.078656* 0.1889 FIRE: 12 13:18:52 -904.089482* 0.1723 FIRE: 13 13:18:52 -904.103443* 0.1484 FIRE: 14 13:18:52 -904.118370* 0.1185 FIRE: 15 13:18:52 -904.132165* 0.1024 FIRE: 16 13:18:52 -904.143221* 0.0853 FIRE: 17 13:18:52 -904.150694* 0.0613 FIRE: 18 13:18:52 -904.154760* 0.0462 FIRE: 19 13:18:52 -904.155024* 0.0461 FIRE: 20 13:18:52 -904.155184* 0.0453 FIRE: 21 13:18:52 -904.155490* 0.0437 FIRE: 22 13:18:52 -904.155919* 0.0414 FIRE: 23 13:18:52 -904.156437* 0.0384 FIRE: 24 13:18:52 -904.157006* 0.0348 FIRE: 25 13:18:52 -904.157586* 0.0308 FIRE: 26 13:18:52 -904.158138* 0.0270 FIRE: 27 13:18:52 -904.158676* 0.0279 FIRE: 28 13:18:52 -904.159151* 0.0280 FIRE: 29 13:18:52 -904.159512* 0.0264 FIRE: 30 13:18:52 -904.159738* 0.0225 FIRE: 31 13:18:52 -904.159846* 0.0186 FIRE: 32 13:18:52 -904.159886* 0.0215 FIRE: 33 13:18:52 -904.159904* 0.0212 FIRE: 34 13:18:52 -904.159938* 0.0206 FIRE: 35 13:18:52 -904.159987* 0.0197 FIRE: 36 13:18:52 -904.160047* 0.0185 FIRE: 37 13:18:52 -904.160114* 0.0171 FIRE: 38 13:18:52 -904.160186* 0.0155 FIRE: 39 13:18:52 -904.160257* 0.0136 FIRE: 40 13:18:52 -904.160331* 0.0114 FIRE: 41 13:18:52 -904.160403* 0.0087 FIRE: 42 13:18:52 -904.160467* 0.0078 FIRE: 43 13:18:52 -904.160517* 0.0076 FIRE: 44 13:18:52 -904.160553* 0.0080 FIRE: 45 13:18:52 -904.160582* 0.0081 FIRE: 46 13:18:52 -904.160609* 0.0077 FIRE: 47 13:18:52 -904.160642* 0.0065 FIRE: 48 13:18:52 -904.160681* 0.0060 FIRE: 49 13:18:52 -904.160719* 0.0079 FIRE: 50 13:18:52 -904.160747* 0.0087 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.691105 Iterations: 545 Function evaluations: 927 Current VFE: 2.691105054194054 Energy of Supercell: -910.4984046876012 Unrelaxed Cell Volume: 3040.872167563996 Current Relaxed Cell Volume: 3036.0708881527717 Current Relaxation Volume: 4.801279411224186 Current Cell: [[ 1.44800695e+01 0.00000000e+00 0.00000000e+00] [-5.11146879e-08 1.44800684e+01 0.00000000e+00] [ 3.84850521e-08 1.16198506e-07 1.44800696e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:06 -904.165306* 0.0110 FIRE: 1 13:19:06 -904.165320* 0.0096 FIRE: 2 13:19:06 -904.165341* 0.0071 FIRE: 3 13:19:06 -904.165359* 0.0038 FIRE: 4 13:19:06 -904.165369* 0.0018 FIRE: 5 13:19:06 -904.165369* 0.0024 FIRE: 6 13:19:06 -904.165369* 0.0023 FIRE: 7 13:19:06 -904.165370* 0.0021 FIRE: 8 13:19:06 -904.165371* 0.0017 FIRE: 9 13:19:06 -904.165372* 0.0013 FIRE: 10 13:19:06 -904.165373* 0.0010 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.691038 Iterations: 146 Function evaluations: 334 Current VFE: 2.6910379011369514 Energy of Supercell: -910.4984046876012 Unrelaxed Cell Volume: 3040.872167563996 Current Relaxed Cell Volume: 3036.0605922219493 Current Relaxation Volume: 4.811575342046581 Current Cell: [[ 1.44800527e+01 0.00000000e+00 0.00000000e+00] [-5.22931752e-08 1.44800525e+01 0.00000000e+00] [ 3.92481526e-08 1.15198342e-07 1.44800532e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:12 -904.165373* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.691038 Iterations: 139 Function evaluations: 307 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:23 -904.165373* 0.0010 FIRE: 1 13:19:23 -904.165373* 0.0009 FIRE: 2 13:19:23 -904.165374* 0.0006 FIRE: 3 13:19:23 -904.165374* 0.0003 FIRE: 4 13:19:23 -904.165375* 0.0005 FIRE: 5 13:19:23 -904.165375* 0.0008 FIRE: 6 13:19:23 -904.165375* 0.0009 FIRE: 7 13:19:23 -904.165375* 0.0008 FIRE: 8 13:19:23 -904.165375* 0.0005 FIRE: 9 13:19:23 -904.165375* 0.0003 FIRE: 10 13:19:23 -904.165375* 0.0003 FIRE: 11 13:19:23 -904.165375* 0.0003 FIRE: 12 13:19:23 -904.165375* 0.0003 FIRE: 13 13:19:23 -904.165375* 0.0002 FIRE: 14 13:19:23 -904.165375* 0.0001 FIRE: 15 13:19:23 -904.165376* 0.0001 FIRE: 16 13:19:23 -904.165376* 0.0001 FIRE: 17 13:19:23 -904.165376* 0.0001 FIRE: 18 13:19:23 -904.165376* 0.0001 FIRE: 19 13:19:23 -904.165376* 0.0001 FIRE: 20 13:19:23 -904.165376* 0.0001 Optimization terminated successfully. Current function value: 2.691036 Iterations: 167 Function evaluations: 410 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.691035559583497 Vacancy Formation Energy (unrelaxed): 3.641993618750007 Unrelaxed Cell Volume: 3040.872167563996 Relaxed Cell Volume: 3036.0605922219493 Relaxation Volume: 4.811575342046581 Relaxed Cell Vector: [14.480051595879956, -5.311892042038907e-08, 14.48005216999556, 3.9939633521741105e-08, 1.1487988416782315e-07, 14.480052264024835] Unrelaxed Cell Vector: [14.48769811540842, 0.0, 14.48769811540842, 0.0, 0.0, 14.48769811540842] Relaxed Cell: [[ 1.44800516e+01 0.00000000e+00 0.00000000e+00] [-5.31189204e-08 1.44800522e+01 0.00000000e+00] [ 3.99396335e-08 1.14879884e-07 1.44800523e+01]] Unrelaxed Cell: [[14.48769812 0. 0. ] [ 0. 14.48769812 0. ] [ 0. 0. 14.48769812]] Supercell Size: 6 Unrelaxed Cell: [[17.38523774 0. 0. ] [ 0. 17.38523774 0. ] [ 0. 0. 17.38523774]] Unrelaxed Cell Vector: [17.385237738490105, 0.0, 17.385237738490105, 0.0, 0.0, 17.385237738490105] Unrelaxed Cell Energy: -1573.3412433001806 Energy of Unrelaxed Cell With Vacancy: -1573.3412433001806 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:19:38 -1566.057256* 0.9563 FIRE: 1 13:19:38 -1566.132753* 0.8610 FIRE: 2 13:19:38 -1566.255928* 0.6923 FIRE: 3 13:19:38 -1566.391909* 0.4873 FIRE: 4 13:19:38 -1566.519924* 0.3423 FIRE: 5 13:19:38 -1566.634702* 0.3192 FIRE: 6 13:19:38 -1566.732698* 0.2680 FIRE: 7 13:19:38 -1566.806910* 0.1809 FIRE: 8 13:19:38 -1566.860628* 0.1636 FIRE: 9 13:19:38 -1566.898939* 0.2167 FIRE: 10 13:19:38 -1566.916405* 0.1981 FIRE: 11 13:19:38 -1566.922568* 0.1896 FIRE: 12 13:19:38 -1566.933965* 0.1730 FIRE: 13 13:19:38 -1566.948951* 0.1491 FIRE: 14 13:19:38 -1566.965515* 0.1192 FIRE: 15 13:19:38 -1566.981703* 0.1025 FIRE: 16 13:19:38 -1566.995981* 0.0858 FIRE: 17 13:19:38 -1567.007432* 0.0630 FIRE: 18 13:19:38 -1567.016423* 0.0473 FIRE: 19 13:19:38 -1567.022028* 0.0500 FIRE: 20 13:19:38 -1567.023792* 0.0618 FIRE: 21 13:19:38 -1567.024039* 0.0614 FIRE: 22 13:19:38 -1567.024517* 0.0606 FIRE: 23 13:19:39 -1567.025201* 0.0593 FIRE: 24 13:19:39 -1567.026049* 0.0576 FIRE: 25 13:19:39 -1567.027016* 0.0554 FIRE: 26 13:19:39 -1567.028054* 0.0526 FIRE: 27 13:19:39 -1567.029113* 0.0492 FIRE: 28 13:19:39 -1567.030259* 0.0447 FIRE: 29 13:19:39 -1567.031437* 0.0388 FIRE: 30 13:19:39 -1567.032584* 0.0311 FIRE: 31 13:19:39 -1567.033639* 0.0220 FIRE: 32 13:19:39 -1567.034569* 0.0192 FIRE: 33 13:19:39 -1567.035390* 0.0163 FIRE: 34 13:19:39 -1567.036169* 0.0148 FIRE: 35 13:19:39 -1567.036974* 0.0190 FIRE: 36 13:19:39 -1567.037807* 0.0221 FIRE: 37 13:19:39 -1567.038532* 0.0190 FIRE: 38 13:19:39 -1567.038897* 0.0099 FIRE: 39 13:19:39 -1567.038920* 0.0097 FIRE: 40 13:19:39 -1567.038962* 0.0092 FIRE: 41 13:19:39 -1567.039018* 0.0086 FIRE: 42 13:19:39 -1567.039082* 0.0077 FIRE: 43 13:19:39 -1567.039147* 0.0067 FIRE: 44 13:19:39 -1567.039206* 0.0054 FIRE: 45 13:19:39 -1567.039254* 0.0041 FIRE: 46 13:19:39 -1567.039291* 0.0025 FIRE: 47 13:19:39 -1567.039308* 0.0020 FIRE: 48 13:19:39 -1567.039302* 0.0020 FIRE: 49 13:19:39 -1567.039303* 0.0020 FIRE: 50 13:19:39 -1567.039304* 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: 2.657193 Iterations: 508 Function evaluations: 895 Current VFE: 2.657193072913742 Energy of Supercell: -1573.3412433001806 Unrelaxed Cell Volume: 5254.62710555058 Current Relaxed Cell Volume: 5249.7302013292865 Current Relaxation Volume: 4.89690422129388 Current Cell: [[ 1.73798317e+01 0.00000000e+00 0.00000000e+00] [-1.00533715e-07 1.73798375e+01 0.00000000e+00] [-4.48197817e-07 1.51707967e-06 1.73798374e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:06 -1567.042057* 0.0022 FIRE: 1 13:20:06 -1567.042059* 0.0019 FIRE: 2 13:20:06 -1567.042064* 0.0015 FIRE: 3 13:20:06 -1567.042069* 0.0012 FIRE: 4 13:20:06 -1567.042072* 0.0011 FIRE: 5 13:20:06 -1567.042074* 0.0013 FIRE: 6 13:20:06 -1567.042074* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.657175 Iterations: 126 Function evaluations: 306 Current VFE: 2.657175438567947 Energy of Supercell: -1573.3412433001806 Unrelaxed Cell Volume: 5254.62710555058 Current Relaxed Cell Volume: 5249.727706835763 Current Relaxation Volume: 4.899398714817835 Current Cell: [[ 1.73798314e+01 0.00000000e+00 0.00000000e+00] [-1.01195977e-07 1.73798335e+01 0.00000000e+00] [-4.57972549e-07 1.50765164e-06 1.73798332e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:14 -1567.042074* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.657175 Iterations: 119 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:22 -1567.042074* 0.0009 FIRE: 1 13:20:22 -1567.042075* 0.0008 FIRE: 2 13:20:22 -1567.042075* 0.0005 FIRE: 3 13:20:22 -1567.042075* 0.0003 FIRE: 4 13:20:22 -1567.042076* 0.0003 FIRE: 5 13:20:22 -1567.042076* 0.0004 FIRE: 6 13:20:22 -1567.042076* 0.0004 FIRE: 7 13:20:22 -1567.042076* 0.0004 FIRE: 8 13:20:22 -1567.042076* 0.0003 FIRE: 9 13:20:23 -1567.042076* 0.0003 FIRE: 10 13:20:23 -1567.042076* 0.0002 FIRE: 11 13:20:23 -1567.042076* 0.0002 FIRE: 12 13:20:23 -1567.042076* 0.0002 FIRE: 13 13:20:23 -1567.042076* 0.0002 FIRE: 14 13:20:23 -1567.042076* 0.0002 FIRE: 15 13:20:23 -1567.042076* 0.0002 FIRE: 16 13:20:23 -1567.042076* 0.0002 FIRE: 17 13:20:23 -1567.042076* 0.0002 FIRE: 18 13:20:23 -1567.042076* 0.0001 FIRE: 19 13:20:23 -1567.042076* 0.0001 FIRE: 20 13:20:23 -1567.042076* 0.0001 Optimization terminated successfully. Current function value: 2.657173 Iterations: 161 Function evaluations: 397 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.6571734776364337 Vacancy Formation Energy (unrelaxed): 3.6419936187505755 Unrelaxed Cell Volume: 5254.62710555058 Relaxed Cell Volume: 5249.727706835763 Relaxation Volume: 4.899398714817835 Relaxed Cell Vector: [17.379832456203342, -1.0242366603656355e-07, 17.379834066565756, -4.6719936765479573e-07, 1.4960528933786255e-06, 17.379832885264626] Unrelaxed Cell Vector: [17.385237738490105, 0.0, 17.385237738490105, 0.0, 0.0, 17.385237738490105] Relaxed Cell: [[ 1.73798325e+01 0.00000000e+00 0.00000000e+00] [-1.02423666e-07 1.73798341e+01 0.00000000e+00] [-4.67199368e-07 1.49605289e-06 1.73798329e+01]] Unrelaxed Cell: [[17.38523774 0. 0. ] [ 0. 17.38523774 0. ] [ 0. 0. 17.38523774]] Supercell Size: 7 Unrelaxed Cell: [[20.28277736 0. 0. ] [ 0. 20.28277736 0. ] [ 0. 0. 20.28277736]] Unrelaxed Cell Vector: [20.28277736157179, 0.0, 20.28277736157179, 0.0, 0.0, 20.28277736157179] Unrelaxed Cell Energy: -2498.407622462672 Energy of Unrelaxed Cell With Vacancy: -2498.407622462672 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:32 -2491.123635* 0.9563 FIRE: 1 13:20:32 -2491.199132* 0.8610 FIRE: 2 13:20:32 -2491.322307* 0.6923 FIRE: 3 13:20:32 -2491.458288* 0.4873 FIRE: 4 13:20:32 -2491.586302* 0.3423 FIRE: 5 13:20:32 -2491.701078* 0.3192 FIRE: 6 13:20:32 -2491.799071* 0.2680 FIRE: 7 13:20:32 -2491.873278* 0.1809 FIRE: 8 13:20:32 -2491.926990* 0.1637 FIRE: 9 13:20:32 -2491.965290* 0.2167 FIRE: 10 13:20:32 -2491.982754* 0.1982 FIRE: 11 13:20:32 -2491.988919* 0.1897 FIRE: 12 13:20:32 -2492.000324* 0.1730 FIRE: 13 13:20:32 -2492.015323* 0.1491 FIRE: 14 13:20:32 -2492.031919* 0.1192 FIRE: 15 13:20:32 -2492.048188* 0.1025 FIRE: 16 13:20:32 -2492.062659* 0.0859 FIRE: 17 13:20:32 -2492.074532* 0.0632 FIRE: 18 13:20:32 -2492.084448* 0.0475 FIRE: 19 13:20:32 -2492.091867* 0.0507 FIRE: 20 13:20:32 -2492.096650* 0.0590 FIRE: 21 13:20:32 -2492.099298* 0.1037 FIRE: 22 13:20:32 -2492.101168* 0.1330 FIRE: 23 13:20:32 -2492.101819* 0.1296 FIRE: 24 13:20:32 -2492.103061* 0.1229 FIRE: 25 13:20:32 -2492.104784* 0.1132 FIRE: 26 13:20:32 -2492.106843* 0.1009 FIRE: 27 13:20:32 -2492.109076* 0.0864 FIRE: 28 13:20:32 -2492.111324* 0.0706 FIRE: 29 13:20:32 -2492.113452* 0.0542 FIRE: 30 13:20:32 -2492.115541* 0.0363 FIRE: 31 13:20:32 -2492.117428* 0.0341 FIRE: 32 13:20:32 -2492.118949* 0.0295 FIRE: 33 13:20:32 -2492.119996* 0.0219 FIRE: 34 13:20:32 -2492.120591* 0.0212 FIRE: 35 13:20:32 -2492.120950* 0.0260 FIRE: 36 13:20:32 -2492.121408* 0.0330 FIRE: 37 13:20:32 -2492.122202* 0.0332 FIRE: 38 13:20:32 -2492.123238* 0.0253 FIRE: 39 13:20:32 -2492.124085* 0.0168 FIRE: 40 13:20:32 -2492.124365* 0.0109 FIRE: 41 13:20:32 -2492.124464* 0.0102 FIRE: 42 13:20:32 -2492.124642* 0.0090 FIRE: 43 13:20:32 -2492.124865* 0.0079 FIRE: 44 13:20:32 -2492.125095* 0.0074 FIRE: 45 13:20:32 -2492.125298* 0.0084 FIRE: 46 13:20:32 -2492.125455* 0.0086 FIRE: 47 13:20:32 -2492.125559* 0.0078 FIRE: 48 13:20:32 -2492.125615* 0.0057 FIRE: 49 13:20:32 -2492.125614* 0.0059 FIRE: 50 13:20:32 -2492.125617* 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.638240 Iterations: 247 Function evaluations: 496 Current VFE: 2.6382402855856526 Energy of Supercell: -2498.407622462672 Unrelaxed Cell Volume: 8344.153227795598 Current Relaxed Cell Volume: 8339.206360299248 Current Relaxation Volume: 4.946867496350023 Current Cell: [[2.02787657e+01 0.00000000e+00 0.00000000e+00] [8.17226317e-05 2.02787728e+01 0.00000000e+00] [3.41361886e-05 4.24981280e-05 2.02787664e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:20:56 -2492.127389* 0.0050 FIRE: 1 13:20:56 -2492.127402* 0.0046 FIRE: 2 13:20:56 -2492.127424* 0.0038 FIRE: 3 13:20:56 -2492.127448* 0.0028 FIRE: 4 13:20:56 -2492.127466* 0.0015 FIRE: 5 13:20:56 -2492.127475* 0.0014 FIRE: 6 13:20:56 -2492.127476* 0.0018 FIRE: 7 13:20:56 -2492.127477* 0.0017 FIRE: 8 13:20:56 -2492.127478* 0.0017 FIRE: 9 13:20:56 -2492.127479* 0.0016 FIRE: 10 13:20:56 -2492.127481* 0.0016 FIRE: 11 13:20:56 -2492.127483* 0.0015 FIRE: 12 13:20:56 -2492.127485* 0.0014 FIRE: 13 13:20:56 -2492.127486* 0.0012 FIRE: 14 13:20:56 -2492.127488* 0.0011 FIRE: 15 13:20:56 -2492.127490* 0.0009 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.638138 Iterations: 325 Function evaluations: 591 Current VFE: 2.6381382447025317 Energy of Supercell: -2498.407622462672 Unrelaxed Cell Volume: 8344.153227795598 Current Relaxed Cell Volume: 8339.210873088961 Current Relaxation Volume: 4.942354706636252 Current Cell: [[2.02787682e+01 0.00000000e+00 0.00000000e+00] [1.13101363e-07 2.02787737e+01 0.00000000e+00] [6.67436289e-07 5.68526766e-07 2.02787741e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:03 -2492.127491* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.638138 Iterations: 118 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:21:06 -2492.127491* 0.0009 FIRE: 1 13:21:06 -2492.127491* 0.0009 FIRE: 2 13:21:06 -2492.127492* 0.0009 FIRE: 3 13:21:07 -2492.127493* 0.0008 FIRE: 4 13:21:07 -2492.127495* 0.0008 FIRE: 5 13:21:07 -2492.127497* 0.0007 FIRE: 6 13:21:07 -2492.127499* 0.0007 FIRE: 7 13:21:07 -2492.127501* 0.0006 FIRE: 8 13:21:07 -2492.127503* 0.0005 FIRE: 9 13:21:07 -2492.127505* 0.0004 FIRE: 10 13:21:07 -2492.127507* 0.0003 FIRE: 11 13:21:07 -2492.127508* 0.0001 FIRE: 12 13:21:07 -2492.127508* 0.0001 FIRE: 13 13:21:07 -2492.127509* 0.0001 FIRE: 14 13:21:07 -2492.127509* 0.0001 FIRE: 15 13:21:07 -2492.127509* 0.0001 FIRE: 16 13:21:07 -2492.127509* 0.0001 FIRE: 17 13:21:07 -2492.127509* 0.0001 FIRE: 18 13:21:07 -2492.127509* 0.0001 FIRE: 19 13:21:07 -2492.127509* 0.0001 FIRE: 20 13:21:07 -2492.127509* 0.0000 Optimization terminated successfully. Current function value: 2.638120 Iterations: 196 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.6381202866118656 Vacancy Formation Energy (unrelaxed): 3.641993618748529 Unrelaxed Cell Volume: 8344.153227795598 Relaxed Cell Volume: 8339.210873088961 Relaxation Volume: 4.942354706636252 Relaxed Cell Vector: [20.278772491121558, 1.1132379001071071e-07, 20.278773619098814, 6.807074958578801e-07, 5.762213893884144e-07, 20.278772957588647] Unrelaxed Cell Vector: [20.28277736157179, 0.0, 20.28277736157179, 0.0, 0.0, 20.28277736157179] Relaxed Cell: [[2.02787725e+01 0.00000000e+00 0.00000000e+00] [1.11323790e-07 2.02787736e+01 0.00000000e+00] [6.80707496e-07 5.76221389e-07 2.02787730e+01]] Unrelaxed Cell: [[20.28277736 0. 0. ] [ 0. 20.28277736 0. ] [ 0. 0. 20.28277736]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.641993618750007, 3.6419936187505755, 3.641993618748529] Formation Energy By Size: [2.691035559583497, 2.6571734776364337, 2.6381202866118656] Relaxation Volume By Size: [4.811575342046581, 4.899398714817835, 4.942354706636252] [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: [3.64199362 3.64199362] Fitting Results: (array([ 3.64199362e+00, -1.68638278e-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: [2.69103556 2.65717348] Fitting Results: (array([ 2.61065963, 10.04699135]), 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: [4.81157534 4.89939871] Fitting Results: (array([ 5.02003522, -26.05748423]), 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: [3.64199362 3.64199362] Fitting Results: (array([3.64199362e+00, 1.19402585e-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: [2.65717348 2.63812029] Fitting Results: (array([ 2.60571486, 11.11506155]), 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: [4.89939871 4.94235471] Fitting Results: (array([ 5.01541372, -25.05924033]), 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: [3.64199362 3.64199362 3.64199362] Fitting Results: (array([3.64199362e+00, 2.26778454e-10]), array([1.54327628e-24]), 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: [2.69103556 2.65717348 2.63812029] Fitting Results: (array([ 2.6084429 , 10.35701367]), array([9.48366795e-07]), 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: [4.81157534 4.89939871 4.94235471] Fitting Results: (array([ 5.01796341, -25.76772997]), array([8.2841904e-07]), 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: [3.64199362 3.64199362 3.64199362] Fitting Results: (array([ 3.64199362e+00, 8.50120015e-09, -3.52739745e-08]), 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: [2.69103556 2.65717348 2.63812029] Fitting Results: (array([ 2.60053083, 16.84341745, -27.65162929]), 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: [4.81157534 4.89939871 4.94235471] Fitting Results: (array([ 5.0105686 , -19.7053822 , -25.84387264]), 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: [3.64199362 3.64199362 3.64199362] Fitting Results: (array([ 3.64199362e+00, 4.52723008e-09, -8.26912401e-08]), 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: [2.69103556 2.65717348 2.63812029] Fitting Results: (array([ 2.60195331, 13.72818168, -64.82250872]), 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: [4.81157534 4.89939871 4.94235471] Fitting Results: (array([ 5.01189808, -22.6169559 , -60.58466362]), 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: [3.64199362 3.64199362 3.64199362] Fitting Results: (array([ 3.64199362e+00, 3.21561891e-09, -2.67966873e-07]), 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: [2.69103556 2.65717348 2.63812029] Fitting Results: (array([ 2.60287956, 12.69999625, -210.06197193]), 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: [4.81157534 4.89939871 4.94235471] Fitting Results: (array([ 5.01276377, -23.57792253, -196.32893204]), 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: [[3.6419936187513566, 3.641993618745048], [3.641993618748529], [3.641993618738435], [3.6419936187402495], [3.641993618741433]] Formation Energy Fits By Size: [[2.61065962880805, 2.6057148593574815], [2.608442900670287], [2.6005308268689817], [2.601953308956212], [2.6028795557734408]] Relaxation Volume Fits By Size: [[5.02003521587725, 5.015413716343165], [5.017963408858081], [5.010568595863883], [5.011898081569757], [5.012763773949771]] [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" 3.641993618745048 "source-unit" "eV" "source-std-uncert-value" 1.7958090666071564e-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" [ "bcc" ] } "host-a" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-c" { "source-value" 2.897539623081684 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.6419936187501354 "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" 2.897539623081684 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.897539623081684 "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" [ "Cr" ] } } { "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" 2.6057148593574815 "source-unit" "eV" "source-std-uncert-value" 0.0051840635928623825 } "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" 2.897539623081684 "source-unit" "angstrom" } "host-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-c" { "source-value" 2.897539623081684 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.6419936187501354 "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" 2.897539623081684 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.897539623081684 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.015413716343165 "source-unit" "angstrom^3" "source-std-uncert-value" 0.005012011141833824 } "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" 2.897539623081684 "source-unit" "angstrom" } "host-b" { "source-value" 2.897539623081684 "source-unit" "angstrom" } "host-c" { "source-value" 2.897539623081684 "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" [ "Cr" ] } } ]