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: Mo bcc SNAP_ChenDengTran_2017_Mo__MO_698578166685_000 [3.1599882096052174] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.79994105 0. 0. ] [ 0. 15.79994105 0. ] [ 0. 0. 15.79994105]] Unrelaxed Cell Vector: [15.799941048026087, 0.0, 15.799941048026087, 0.0, 0.0, 15.799941048026087] Unrelaxed Cell Energy: -5601.493756495593 Energy of Unrelaxed Cell With Vacancy: -5601.493756495593 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:30 -5576.063391* 0.8256 FIRE: 1 13:45:30 -5576.150996* 0.7467 FIRE: 2 13:45:30 -5576.288750* 0.5939 FIRE: 3 13:45:30 -5576.418491* 0.3781 FIRE: 4 13:45:30 -5576.488846* 0.1384 FIRE: 5 13:45:30 -5576.487144* 0.3155 FIRE: 6 13:45:30 -5576.490249* 0.3041 FIRE: 7 13:45:30 -5576.495991* 0.2817 FIRE: 8 13:45:30 -5576.503511* 0.2491 FIRE: 9 13:45:30 -5576.511689* 0.2076 FIRE: 10 13:45:30 -5576.519320* 0.1588 FIRE: 11 13:45:30 -5576.525310* 0.1045 FIRE: 12 13:45:30 -5576.528865* 0.0471 FIRE: 13 13:45:30 -5576.529655* 0.0404 FIRE: 14 13:45:30 -5576.529683* 0.0401 FIRE: 15 13:45:30 -5576.529736* 0.0394 FIRE: 16 13:45:30 -5576.529813* 0.0383 FIRE: 17 13:45:30 -5576.529911* 0.0370 FIRE: 18 13:45:30 -5576.530026* 0.0353 FIRE: 19 13:45:31 -5576.530154* 0.0333 FIRE: 20 13:45:31 -5576.530290* 0.0310 FIRE: 21 13:45:31 -5576.530444* 0.0283 FIRE: 22 13:45:31 -5576.530611* 0.0249 FIRE: 23 13:45:31 -5576.530782* 0.0209 FIRE: 24 13:45:31 -5576.530946* 0.0162 FIRE: 25 13:45:31 -5576.531088* 0.0109 FIRE: 26 13:45:31 -5576.531196* 0.0104 FIRE: 27 13:45:31 -5576.531264* 0.0124 FIRE: 28 13:45:31 -5576.531296* 0.0129 FIRE: 29 13:45:31 -5576.531301* 0.0114 FIRE: 30 13:45:31 -5576.531305* 0.0112 FIRE: 31 13:45:31 -5576.531313* 0.0108 FIRE: 32 13:45:31 -5576.531324* 0.0101 FIRE: 33 13:45:31 -5576.531338* 0.0093 FIRE: 34 13:45:31 -5576.531353* 0.0083 FIRE: 35 13:45:31 -5576.531368* 0.0071 FIRE: 36 13:45:31 -5576.531383* 0.0058 FIRE: 37 13:45:31 -5576.531397* 0.0042 FIRE: 38 13:45:31 -5576.531408* 0.0028 FIRE: 39 13:45:31 -5576.531415* 0.0012 FIRE: 40 13:45:31 -5576.531415* 0.0019 FIRE: 41 13:45:31 -5576.531415* 0.0019 FIRE: 42 13:45:31 -5576.531415* 0.0019 FIRE: 43 13:45:31 -5576.531415* 0.0018 FIRE: 44 13:45:31 -5576.531416* 0.0018 FIRE: 45 13:45:31 -5576.531416* 0.0017 FIRE: 46 13:45:31 -5576.531416* 0.0016 FIRE: 47 13:45:31 -5576.531416* 0.0015 FIRE: 48 13:45:32 -5576.531416* 0.0013 FIRE: 49 13:45:32 -5576.531417* 0.0012 FIRE: 50 13:45:32 -5576.531417* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549723 Iterations: 413 Function evaluations: 732 Current VFE: 2.5497225028002504 Energy of Supercell: -5601.493756495593 Unrelaxed Cell Volume: 3944.2678498524274 Current Relaxed Cell Volume: 3938.576438604508 Current Relaxation Volume: 5.691411247919405 Current Cell: [[1.57923378e+01 0.00000000e+00 0.00000000e+00] [2.80955383e-05 1.57923379e+01 0.00000000e+00] [2.72058719e-05 2.18725808e-05 1.57923377e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:58 -5576.538059* 0.0035 FIRE: 1 13:45:58 -5576.538060* 0.0031 FIRE: 2 13:45:58 -5576.538062* 0.0023 FIRE: 3 13:45:58 -5576.538064* 0.0012 FIRE: 4 13:45:58 -5576.538065* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549716 Iterations: 366 Function evaluations: 649 Current VFE: 2.549716011669261 Energy of Supercell: -5601.493756495593 Unrelaxed Cell Volume: 3944.2678498524274 Current Relaxed Cell Volume: 3938.5718317592555 Current Relaxation Volume: 5.696018093171915 Current Cell: [[ 1.57923318e+01 0.00000000e+00 0.00000000e+00] [-9.12994729e-08 1.57923316e+01 0.00000000e+00] [ 1.35424017e-07 1.10880389e-07 1.57923317e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:26 -5576.538065* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549716 Iterations: 101 Function evaluations: 252 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:47 -5576.538065* 0.0006 FIRE: 1 13:46:47 -5576.538066* 0.0006 FIRE: 2 13:46:47 -5576.538066* 0.0004 FIRE: 3 13:46:47 -5576.538066* 0.0003 FIRE: 4 13:46:47 -5576.538066* 0.0003 FIRE: 5 13:46:47 -5576.538066* 0.0003 FIRE: 6 13:46:47 -5576.538066* 0.0002 FIRE: 7 13:46:47 -5576.538066* 0.0002 FIRE: 8 13:46:47 -5576.538066* 0.0002 FIRE: 9 13:46:47 -5576.538066* 0.0001 FIRE: 10 13:46:47 -5576.538066* 0.0001 FIRE: 11 13:46:47 -5576.538066* 0.0001 FIRE: 12 13:46:47 -5576.538066* 0.0000 FIRE: 13 13:46:47 -5576.538066* 0.0000 FIRE: 14 13:46:47 -5576.538066* 0.0000 FIRE: 15 13:46:48 -5576.538066* 0.0000 FIRE: 16 13:46:48 -5576.538066* 0.0000 FIRE: 17 13:46:48 -5576.538066* 0.0000 FIRE: 18 13:46:48 -5576.538066* 0.0000 FIRE: 19 13:46:48 -5576.538066* 0.0000 FIRE: 20 13:46:48 -5576.538066* 0.0000 Optimization terminated successfully. Current function value: 2.549715 Iterations: 161 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.549715244782419 Vacancy Formation Energy (unrelaxed): 3.024390398784817 Unrelaxed Cell Volume: 3944.2678498524274 Relaxed Cell Volume: 3938.5718317592555 Relaxation Volume: 5.696018093171915 Relaxed Cell Vector: [15.792330253610361, -9.39445261284083e-08, 15.792330617771142, 1.3493656934909845e-07, 1.1047569703897319e-07, 15.792330252706929] Unrelaxed Cell Vector: [15.799941048026087, 0.0, 15.799941048026087, 0.0, 0.0, 15.799941048026087] Relaxed Cell: [[ 1.57923303e+01 0.00000000e+00 0.00000000e+00] [-9.39445261e-08 1.57923306e+01 0.00000000e+00] [ 1.34936569e-07 1.10475697e-07 1.57923303e+01]] Unrelaxed Cell: [[15.79994105 0. 0. ] [ 0. 15.79994105 0. ] [ 0. 0. 15.79994105]] Supercell Size: 6 Unrelaxed Cell: [[18.95992926 0. 0. ] [ 0. 18.95992926 0. ] [ 0. 0. 18.95992926]] Unrelaxed Cell Vector: [18.959929257631305, 0.0, 18.959929257631305, 0.0, 0.0, 18.959929257631305] Unrelaxed Cell Energy: -9679.381211224338 Energy of Unrelaxed Cell With Vacancy: -9679.381211224338 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:47:16 -9653.950846* 0.8256 FIRE: 1 13:47:16 -9654.038457* 0.7467 FIRE: 2 13:47:16 -9654.176282* 0.5938 FIRE: 3 13:47:16 -9654.306307* 0.3780 FIRE: 4 13:47:16 -9654.377264* 0.1391 FIRE: 5 13:47:17 -9654.376021* 0.3145 FIRE: 6 13:47:17 -9654.379059* 0.3031 FIRE: 7 13:47:17 -9654.384679* 0.2808 FIRE: 8 13:47:17 -9654.392045* 0.2484 FIRE: 9 13:47:17 -9654.400070* 0.2071 FIRE: 10 13:47:17 -9654.407598* 0.1586 FIRE: 11 13:47:17 -9654.413592* 0.1047 FIRE: 12 13:47:17 -9654.417330* 0.0481 FIRE: 13 13:47:17 -9654.418617* 0.0395 FIRE: 14 13:47:18 -9654.418655* 0.0392 FIRE: 15 13:47:18 -9654.418730* 0.0385 FIRE: 16 13:47:18 -9654.418839* 0.0376 FIRE: 17 13:47:18 -9654.418978* 0.0363 FIRE: 18 13:47:18 -9654.419141* 0.0347 FIRE: 19 13:47:18 -9654.419323* 0.0328 FIRE: 20 13:47:18 -9654.419516* 0.0307 FIRE: 21 13:47:18 -9654.419736* 0.0281 FIRE: 22 13:47:18 -9654.419977* 0.0250 FIRE: 23 13:47:19 -9654.420230* 0.0212 FIRE: 24 13:47:19 -9654.420480* 0.0168 FIRE: 25 13:47:19 -9654.420714* 0.0119 FIRE: 26 13:47:19 -9654.420921* 0.0109 FIRE: 27 13:47:19 -9654.421097* 0.0110 FIRE: 28 13:47:19 -9654.421246* 0.0111 FIRE: 29 13:47:19 -9654.421367* 0.0095 FIRE: 30 13:47:19 -9654.421445* 0.0096 FIRE: 31 13:47:19 -9654.421444* 0.0102 FIRE: 32 13:47:19 -9654.421447* 0.0100 FIRE: 33 13:47:20 -9654.421453* 0.0097 FIRE: 34 13:47:20 -9654.421461* 0.0092 FIRE: 35 13:47:20 -9654.421471* 0.0086 FIRE: 36 13:47:20 -9654.421482* 0.0078 FIRE: 37 13:47:20 -9654.421494* 0.0069 FIRE: 38 13:47:20 -9654.421506* 0.0060 FIRE: 39 13:47:20 -9654.421518* 0.0048 FIRE: 40 13:47:20 -9654.421529* 0.0035 FIRE: 41 13:47:20 -9654.421539* 0.0023 FIRE: 42 13:47:21 -9654.421546* 0.0024 FIRE: 43 13:47:21 -9654.421550* 0.0022 FIRE: 44 13:47:21 -9654.421551* 0.0020 FIRE: 45 13:47:21 -9654.421551* 0.0020 FIRE: 46 13:47:21 -9654.421552* 0.0019 FIRE: 47 13:47:21 -9654.421552* 0.0018 FIRE: 48 13:47:21 -9654.421553* 0.0016 FIRE: 49 13:47:21 -9654.421554* 0.0015 FIRE: 50 13:47:21 -9654.421554* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549846 Iterations: 388 Function evaluations: 703 Current VFE: 2.549846109075588 Energy of Supercell: -9679.381211224338 Unrelaxed Cell Volume: 6815.694844545 Current Relaxed Cell Volume: 6810.007998686219 Current Relaxation Volume: 5.6868458587805435 Current Cell: [[ 1.89546547e+01 0.00000000e+00 0.00000000e+00] [-1.07653951e-06 1.89546548e+01 0.00000000e+00] [-9.77710888e-06 -1.64562378e-05 1.89546542e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:28 -9654.425390* 0.0028 FIRE: 1 13:48:28 -9654.425391* 0.0024 FIRE: 2 13:48:28 -9654.425393* 0.0017 FIRE: 3 13:48:28 -9654.425394* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549842 Iterations: 227 Function evaluations: 434 Current VFE: 2.5498421634129045 Energy of Supercell: -9679.381211224338 Unrelaxed Cell Volume: 6815.694844545 Current Relaxed Cell Volume: 6810.006150578024 Current Relaxation Volume: 5.688693966975734 Current Cell: [[ 1.89546530e+01 0.00000000e+00 0.00000000e+00] [-2.15472725e-06 1.89546527e+01 0.00000000e+00] [-2.24076689e-07 -1.12951941e-07 1.89546528e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:55 -9654.425394* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549842 Iterations: 106 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:13 -9654.425394* 0.0008 FIRE: 1 13:49:13 -9654.425394* 0.0007 FIRE: 2 13:49:13 -9654.425394* 0.0006 FIRE: 3 13:49:13 -9654.425395* 0.0004 FIRE: 4 13:49:13 -9654.425395* 0.0002 FIRE: 5 13:49:13 -9654.425395* 0.0001 FIRE: 6 13:49:13 -9654.425395* 0.0002 FIRE: 7 13:49:13 -9654.425395* 0.0002 FIRE: 8 13:49:13 -9654.425395* 0.0002 FIRE: 9 13:49:13 -9654.425395* 0.0002 FIRE: 10 13:49:13 -9654.425395* 0.0002 FIRE: 11 13:49:13 -9654.425395* 0.0001 FIRE: 12 13:49:13 -9654.425395* 0.0001 FIRE: 13 13:49:13 -9654.425395* 0.0000 FIRE: 14 13:49:13 -9654.425395* 0.0000 FIRE: 15 13:49:14 -9654.425395* 0.0000 FIRE: 16 13:49:14 -9654.425395* 0.0000 FIRE: 17 13:49:14 -9654.425395* 0.0000 FIRE: 18 13:49:14 -9654.425395* 0.0000 FIRE: 19 13:49:14 -9654.425395* 0.0000 FIRE: 20 13:49:14 -9654.425395* 0.0000 Optimization terminated successfully. Current function value: 2.549841 Iterations: 161 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.5498412199449376 Vacancy Formation Energy (unrelaxed): 3.024390398784817 Unrelaxed Cell Volume: 6815.694844545 Relaxed Cell Volume: 6810.006150578024 Relaxation Volume: 5.688693966975734 Relaxed Cell Vector: [18.954651464795376, -2.203086340976856e-06, 18.954651629080363, -2.2507422842413542e-07, -1.1434158212501682e-07, 18.954651490081154] Unrelaxed Cell Vector: [18.959929257631305, 0.0, 18.959929257631305, 0.0, 0.0, 18.959929257631305] Relaxed Cell: [[ 1.89546515e+01 0.00000000e+00 0.00000000e+00] [-2.20308634e-06 1.89546516e+01 0.00000000e+00] [-2.25074228e-07 -1.14341582e-07 1.89546515e+01]] Unrelaxed Cell: [[18.95992926 0. 0. ] [ 0. 18.95992926 0. ] [ 0. 0. 18.95992926]] Supercell Size: 7 Unrelaxed Cell: [[22.11991747 0. 0. ] [ 0. 22.11991747 0. ] [ 0. 0. 22.11991747]] Unrelaxed Cell Vector: [22.119917467236522, 0.0, 22.119917467236522, 0.0, 0.0, 22.119917467236522] Unrelaxed Cell Energy: -15370.498867823795 Energy of Unrelaxed Cell With Vacancy: -15370.498867823795 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:38 -15345.068502* 0.8256 FIRE: 1 13:49:38 -15345.156114* 0.7467 FIRE: 2 13:49:38 -15345.293942* 0.5938 FIRE: 3 13:49:38 -15345.423992* 0.3780 FIRE: 4 13:49:38 -15345.495040* 0.1391 FIRE: 5 13:49:38 -15345.493965* 0.3144 FIRE: 6 13:49:38 -15345.497001* 0.3030 FIRE: 7 13:49:38 -15345.502615* 0.2807 FIRE: 8 13:49:38 -15345.509967* 0.2483 FIRE: 9 13:49:39 -15345.517970* 0.2070 FIRE: 10 13:49:39 -15345.525467* 0.1585 FIRE: 11 13:49:39 -15345.531425* 0.1046 FIRE: 12 13:49:39 -15345.535135* 0.0480 FIRE: 13 13:49:39 -15345.536437* 0.0393 FIRE: 14 13:49:39 -15345.536480* 0.0390 FIRE: 15 13:49:39 -15345.536563* 0.0383 FIRE: 16 13:49:39 -15345.536684* 0.0374 FIRE: 17 13:49:39 -15345.536838* 0.0361 FIRE: 18 13:49:39 -15345.537021* 0.0345 FIRE: 19 13:49:39 -15345.537226* 0.0327 FIRE: 20 13:49:39 -15345.537446* 0.0306 FIRE: 21 13:49:40 -15345.537699* 0.0280 FIRE: 22 13:49:40 -15345.537982* 0.0249 FIRE: 23 13:49:40 -15345.538283* 0.0212 FIRE: 24 13:49:40 -15345.538593* 0.0169 FIRE: 25 13:49:40 -15345.538896* 0.0121 FIRE: 26 13:49:40 -15345.539180* 0.0111 FIRE: 27 13:49:40 -15345.539441* 0.0109 FIRE: 28 13:49:40 -15345.539678* 0.0110 FIRE: 29 13:49:40 -15345.539890* 0.0104 FIRE: 30 13:49:40 -15345.540058* 0.0089 FIRE: 31 13:49:40 -15345.540138* 0.0093 FIRE: 32 13:49:41 -15345.540142* 0.0092 FIRE: 33 13:49:41 -15345.540149* 0.0088 FIRE: 34 13:49:41 -15345.540158* 0.0084 FIRE: 35 13:49:41 -15345.540170* 0.0078 FIRE: 36 13:49:41 -15345.540183* 0.0070 FIRE: 37 13:49:41 -15345.540197* 0.0062 FIRE: 38 13:49:41 -15345.540210* 0.0053 FIRE: 39 13:49:41 -15345.540224* 0.0042 FIRE: 40 13:49:41 -15345.540236* 0.0029 FIRE: 41 13:49:41 -15345.540247* 0.0027 FIRE: 42 13:49:41 -15345.540254* 0.0026 FIRE: 43 13:49:42 -15345.540258* 0.0022 FIRE: 44 13:49:42 -15345.540260* 0.0022 FIRE: 45 13:49:42 -15345.540260* 0.0021 FIRE: 46 13:49:42 -15345.540261* 0.0020 FIRE: 47 13:49:42 -15345.540262* 0.0019 FIRE: 48 13:49:42 -15345.540263* 0.0018 FIRE: 49 13:49:42 -15345.540264* 0.0016 FIRE: 50 13:49:42 -15345.540265* 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550214 Iterations: 435 Function evaluations: 778 Current VFE: 2.5502137587827747 Energy of Supercell: -15370.498867823795 Unrelaxed Cell Volume: 10823.070979995051 Current Relaxed Cell Volume: 10817.38543292834 Current Relaxation Volume: 5.685547066710569 Current Cell: [[ 2.21160440e+01 0.00000000e+00 0.00000000e+00] [ 1.28364347e-06 2.21160436e+01 0.00000000e+00] [ 3.08200623e-07 -7.57608961e-07 2.21160428e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:53 -15345.542679* 0.0020 FIRE: 1 13:50:53 -15345.542680* 0.0017 FIRE: 2 13:50:53 -15345.542682* 0.0012 FIRE: 3 13:50:54 -15345.542683* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550210 Iterations: 118 Function evaluations: 285 Current VFE: 2.550209583450851 Energy of Supercell: -15370.498867823795 Unrelaxed Cell Volume: 10823.070979995051 Current Relaxed Cell Volume: 10817.383808298 Current Relaxation Volume: 5.687171697050871 Current Cell: [[ 2.21160426e+01 0.00000000e+00 0.00000000e+00] [ 1.32108312e-06 2.21160425e+01 0.00000000e+00] [ 3.17189820e-07 -7.79705917e-07 2.21160419e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:20 -15345.542683* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550210 Iterations: 118 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:46 -15345.542683* 0.0005 FIRE: 1 13:51:46 -15345.542683* 0.0004 FIRE: 2 13:51:46 -15345.542684* 0.0003 FIRE: 3 13:51:46 -15345.542684* 0.0002 FIRE: 4 13:51:47 -15345.542684* 0.0001 FIRE: 5 13:51:47 -15345.542684* 0.0001 FIRE: 6 13:51:47 -15345.542684* 0.0002 FIRE: 7 13:51:47 -15345.542684* 0.0003 FIRE: 8 13:51:47 -15345.542684* 0.0002 FIRE: 9 13:51:47 -15345.542684* 0.0002 FIRE: 10 13:51:47 -15345.542684* 0.0002 FIRE: 11 13:51:47 -15345.542684* 0.0002 FIRE: 12 13:51:47 -15345.542684* 0.0002 FIRE: 13 13:51:47 -15345.542684* 0.0001 FIRE: 14 13:51:47 -15345.542684* 0.0001 FIRE: 15 13:51:48 -15345.542685* 0.0001 FIRE: 16 13:51:48 -15345.542685* 0.0000 FIRE: 17 13:51:48 -15345.542685* 0.0000 FIRE: 18 13:51:48 -15345.542685* 0.0000 FIRE: 19 13:51:48 -15345.542685* 0.0000 FIRE: 20 13:51:48 -15345.542685* 0.0000 Optimization terminated successfully. Current function value: 2.550208 Iterations: 161 Function evaluations: 400 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.550208283633765 Vacancy Formation Energy (unrelaxed): 3.024390398784817 Unrelaxed Cell Volume: 10823.070979995051 Relaxed Cell Volume: 10817.383808298 Relaxation Volume: 5.687171697050871 Relaxed Cell Vector: [22.116042239445676, 1.3594881027028344e-06, 22.11604177034361, 3.184844373965284e-07, -7.778221844433092e-07, 22.116041869830042] Unrelaxed Cell Vector: [22.119917467236522, 0.0, 22.119917467236522, 0.0, 0.0, 22.119917467236522] Relaxed Cell: [[ 2.21160422e+01 0.00000000e+00 0.00000000e+00] [ 1.35948810e-06 2.21160418e+01 0.00000000e+00] [ 3.18484437e-07 -7.77822184e-07 2.21160419e+01]] Unrelaxed Cell: [[22.11991747 0. 0. ] [ 0. 22.11991747 0. ] [ 0. 0. 22.11991747]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.024390398784817, 3.024390398784817, 3.024390398784817] Formation Energy By Size: [2.549715244782419, 2.5498412199449376, 2.550208283633765] Relaxation Volume By Size: [5.696018093171915, 5.688693966975734, 5.687171697050871] [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: [3.0243904 3.0243904] Fitting Results: (array([3.02439040e+00, 3.43510311e-18]), 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: [2.54971524 2.54984122] Fitting Results: (array([ 2.55001426, -0.03737725]), 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: [5.69601809 5.68869397] Fitting Results: (array([5.67863335, 2.17309239]), 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: [3.0243904 3.0243904] Fitting Results: (array([3.02439040e+00, 3.05631167e-18]), 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: [2.54984122 2.55020828] Fitting Results: (array([ 2.55083258, -0.21413397]), 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: [5.68869397 5.6871717 ] Fitting Results: (array([5.68458264, 0.88804673]), 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: [3.0243904 3.0243904 3.0243904] Fitting Results: (array([3.02439040e+00, 2.38316596e-18]), array([0.]), 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: [2.54971524 2.54984122 2.55020828] Fitting Results: (array([ 2.55038111, -0.08868336]), array([2.59733905e-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: [5.69601809 5.68869397 5.6871717 ] Fitting Results: (array([5.6813004, 1.8000899]), array([1.37282084e-06]), 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: [3.0243904 3.0243904 3.0243904] Fitting Results: (array([ 3.02439040e+00, -3.14477014e-18, -8.37441732e-19]), 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: [2.54971524 2.54984122 2.55020828] Fitting Results: (array([ 2.5516905 , -1.16212919, 4.57611446]), 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: [5.69601809 5.68869397 5.6871717 ] Fitting Results: (array([ 5.69081979, -6.00400858, 33.2689801 ]), 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: [3.0243904 3.0243904 3.0243904] Fitting Results: (array([ 3.02439040e+00, -2.22126936e-18, -7.55065495e-20]), 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: [2.54971524 2.54984122 2.55020828] Fitting Results: (array([ 2.55145509, -0.6465836 , 10.72758557]), 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: [5.69601809 5.68869397 5.6871717 ] Fitting Results: (array([ 5.68910834, -2.25592142, 77.99101924]), 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: [3.0243904 3.0243904 3.0243904] Fitting Results: (array([3.02439040e+00, 1.52184484e-17, 8.33871921e-20]), 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: [2.54971524 2.54984122 2.55020828] Fitting Results: (array([ 2.5513018 , -0.47642747, 34.76350767]), 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: [5.69601809 5.68869397 5.6871717 ] Fitting Results: (array([ 5.68799393, -1.01886301, 252.73547136]), 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: [[3.0243903987848175, 3.0243903987848175], [3.024390398784818], [3.0243903987848166], [3.024390398784817], [3.0243903987848184]] Formation Energy Fits By Size: [[2.5500142627505955, 2.5508325809312975], [2.550381112803959], [2.5516904951530033], [2.551455086209201], [2.5513018000716103]] Relaxation Volume Fits By Size: [[5.678633354068892, 5.68458263954087], [5.681300404299881], [5.690819793664718], [5.689108338337974], [5.687993927082145]] [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" 3.0243903987848175 "source-unit" "eV" "source-std-uncert-value" 1.2998170859646052e-06 } "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" 3.1599882096052174 "source-unit" "angstrom" } "host-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-c" { "source-value" 3.1599882096052174 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 22.405975025982386 "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" 3.1599882096052174 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1599882096052174 "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" [ "Mo" ] } } { "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" 2.5508325809312975 "source-unit" "eV" "source-std-uncert-value" 0.0008579152063750189 } "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" 3.1599882096052174 "source-unit" "angstrom" } "host-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-c" { "source-value" 3.1599882096052174 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 22.405975025982386 "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" 3.1599882096052174 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1599882096052174 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.68458263954087 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006264190131730064 } "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" 3.1599882096052174 "source-unit" "angstrom" } "host-b" { "source-value" 3.1599882096052174 "source-unit" "angstrom" } "host-c" { "source-value" 3.1599882096052174 "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" [ "Mo" ] } } ]