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 Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_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 13:44:29 -5576.063391* 0.8256 FIRE: 1 13:44:29 -5576.150996* 0.7467 FIRE: 2 13:44:29 -5576.288750* 0.5939 FIRE: 3 13:44:29 -5576.418491* 0.3781 FIRE: 4 13:44:29 -5576.488846* 0.1384 FIRE: 5 13:44:29 -5576.487144* 0.3155 FIRE: 6 13:44:29 -5576.490249* 0.3041 FIRE: 7 13:44:29 -5576.495991* 0.2817 FIRE: 8 13:44:29 -5576.503511* 0.2491 FIRE: 9 13:44:29 -5576.511689* 0.2076 FIRE: 10 13:44:29 -5576.519320* 0.1588 FIRE: 11 13:44:29 -5576.525310* 0.1045 FIRE: 12 13:44:30 -5576.528865* 0.0471 FIRE: 13 13:44:30 -5576.529655* 0.0404 FIRE: 14 13:44:30 -5576.529683* 0.0401 FIRE: 15 13:44:30 -5576.529736* 0.0394 FIRE: 16 13:44:30 -5576.529813* 0.0383 FIRE: 17 13:44:30 -5576.529911* 0.0370 FIRE: 18 13:44:30 -5576.530026* 0.0353 FIRE: 19 13:44:30 -5576.530154* 0.0333 FIRE: 20 13:44:30 -5576.530290* 0.0310 FIRE: 21 13:44:30 -5576.530444* 0.0283 FIRE: 22 13:44:30 -5576.530611* 0.0249 FIRE: 23 13:44:30 -5576.530782* 0.0209 FIRE: 24 13:44:30 -5576.530946* 0.0162 FIRE: 25 13:44:30 -5576.531088* 0.0109 FIRE: 26 13:44:30 -5576.531196* 0.0104 FIRE: 27 13:44:31 -5576.531264* 0.0124 FIRE: 28 13:44:31 -5576.531296* 0.0129 FIRE: 29 13:44:31 -5576.531301* 0.0114 FIRE: 30 13:44:31 -5576.531305* 0.0112 FIRE: 31 13:44:31 -5576.531313* 0.0108 FIRE: 32 13:44:31 -5576.531324* 0.0101 FIRE: 33 13:44:31 -5576.531338* 0.0093 FIRE: 34 13:44:31 -5576.531353* 0.0083 FIRE: 35 13:44:31 -5576.531368* 0.0071 FIRE: 36 13:44:31 -5576.531383* 0.0058 FIRE: 37 13:44:31 -5576.531397* 0.0042 FIRE: 38 13:44:31 -5576.531408* 0.0028 FIRE: 39 13:44:31 -5576.531415* 0.0012 FIRE: 40 13:44:31 -5576.531415* 0.0019 FIRE: 41 13:44:31 -5576.531415* 0.0019 FIRE: 42 13:44:31 -5576.531415* 0.0019 FIRE: 43 13:44:31 -5576.531415* 0.0018 FIRE: 44 13:44:31 -5576.531416* 0.0018 FIRE: 45 13:44:31 -5576.531416* 0.0017 FIRE: 46 13:44:31 -5576.531416* 0.0016 FIRE: 47 13:44:31 -5576.531416* 0.0015 FIRE: 48 13:44:32 -5576.531416* 0.0013 FIRE: 49 13:44:32 -5576.531417* 0.0012 FIRE: 50 13:44:32 -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: 406 Function evaluations: 736 Current VFE: 2.5497225050321504 Energy of Supercell: -5601.493756495593 Unrelaxed Cell Volume: 3944.2678498524274 Current Relaxed Cell Volume: 3938.576488488481 Current Relaxation Volume: 5.691361363946271 Current Cell: [[1.57923381e+01 0.00000000e+00 0.00000000e+00] [3.05325601e-05 1.57923378e+01 0.00000000e+00] [2.90493682e-05 2.56068036e-05 1.57923379e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:06 -5576.538059* 0.0035 FIRE: 1 13:45:06 -5576.538060* 0.0031 FIRE: 2 13:45:06 -5576.538062* 0.0023 FIRE: 3 13:45:06 -5576.538064* 0.0012 FIRE: 4 13:45:07 -5576.538065* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549716 Iterations: 369 Function evaluations: 672 Current VFE: 2.549716011683813 Energy of Supercell: -5601.493756495593 Unrelaxed Cell Volume: 3944.2678498524274 Current Relaxed Cell Volume: 3938.571854009638 Current Relaxation Volume: 5.695995842789216 Current Cell: [[ 1.57923317e+01 0.00000000e+00 0.00000000e+00] [ 4.65554445e-09 1.57923317e+01 0.00000000e+00] [ 2.16980915e-07 -1.17566869e-07 1.57923318e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:45:51 -5576.538065* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549716 Iterations: 133 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:46:15 -5576.538065* 0.0006 FIRE: 1 13:46:15 -5576.538066* 0.0006 FIRE: 2 13:46:15 -5576.538066* 0.0004 FIRE: 3 13:46:15 -5576.538066* 0.0003 FIRE: 4 13:46:15 -5576.538066* 0.0003 FIRE: 5 13:46:15 -5576.538066* 0.0003 FIRE: 6 13:46:16 -5576.538066* 0.0002 FIRE: 7 13:46:16 -5576.538066* 0.0002 FIRE: 8 13:46:16 -5576.538066* 0.0002 FIRE: 9 13:46:16 -5576.538066* 0.0001 FIRE: 10 13:46:16 -5576.538066* 0.0001 FIRE: 11 13:46:16 -5576.538066* 0.0001 FIRE: 12 13:46:16 -5576.538066* 0.0000 FIRE: 13 13:46:16 -5576.538066* 0.0000 FIRE: 14 13:46:16 -5576.538066* 0.0000 FIRE: 15 13:46:16 -5576.538066* 0.0000 FIRE: 16 13:46:16 -5576.538066* 0.0000 FIRE: 17 13:46:16 -5576.538066* 0.0000 FIRE: 18 13:46:17 -5576.538066* 0.0000 FIRE: 19 13:46:17 -5576.538066* 0.0000 FIRE: 20 13:46:17 -5576.538066* 0.0000 Optimization terminated successfully. Current function value: 2.549715 Iterations: 161 Function evaluations: 405 --------------- 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: 3938.571854009638 Relaxation Volume: 5.695995842789216 Relaxed Cell Vector: [15.792330189491507, 4.740941451034741e-09, 15.792330404879927, 2.2170226520631615e-07, -1.1570643661690796e-07, 15.792330536559156] Unrelaxed Cell Vector: [15.799941048026087, 0.0, 15.799941048026087, 0.0, 0.0, 15.799941048026087] Relaxed Cell: [[ 1.57923302e+01 0.00000000e+00 0.00000000e+00] [ 4.74094145e-09 1.57923304e+01 0.00000000e+00] [ 2.21702265e-07 -1.15706437e-07 1.57923305e+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 13:46:52 -9653.950846* 0.8256 FIRE: 1 13:46:52 -9654.038457* 0.7467 FIRE: 2 13:46:52 -9654.176282* 0.5938 FIRE: 3 13:46:53 -9654.306307* 0.3780 FIRE: 4 13:46:53 -9654.377264* 0.1391 FIRE: 5 13:46:53 -9654.376021* 0.3145 FIRE: 6 13:46:53 -9654.379059* 0.3031 FIRE: 7 13:46:53 -9654.384679* 0.2808 FIRE: 8 13:46:53 -9654.392045* 0.2484 FIRE: 9 13:46:54 -9654.400070* 0.2071 FIRE: 10 13:46:54 -9654.407598* 0.1586 FIRE: 11 13:46:54 -9654.413592* 0.1047 FIRE: 12 13:46:54 -9654.417330* 0.0481 FIRE: 13 13:46:54 -9654.418617* 0.0395 FIRE: 14 13:46:54 -9654.418655* 0.0392 FIRE: 15 13:46:55 -9654.418730* 0.0385 FIRE: 16 13:46:55 -9654.418839* 0.0376 FIRE: 17 13:46:55 -9654.418978* 0.0363 FIRE: 18 13:46:55 -9654.419141* 0.0347 FIRE: 19 13:46:55 -9654.419323* 0.0328 FIRE: 20 13:46:55 -9654.419516* 0.0307 FIRE: 21 13:46:56 -9654.419736* 0.0281 FIRE: 22 13:46:56 -9654.419977* 0.0250 FIRE: 23 13:46:56 -9654.420230* 0.0212 FIRE: 24 13:46:56 -9654.420480* 0.0168 FIRE: 25 13:46:56 -9654.420714* 0.0119 FIRE: 26 13:46:56 -9654.420921* 0.0109 FIRE: 27 13:46:57 -9654.421097* 0.0110 FIRE: 28 13:46:57 -9654.421246* 0.0111 FIRE: 29 13:46:57 -9654.421367* 0.0095 FIRE: 30 13:46:57 -9654.421445* 0.0096 FIRE: 31 13:46:57 -9654.421444* 0.0102 FIRE: 32 13:46:57 -9654.421447* 0.0100 FIRE: 33 13:46:58 -9654.421453* 0.0097 FIRE: 34 13:46:58 -9654.421461* 0.0092 FIRE: 35 13:46:58 -9654.421471* 0.0086 FIRE: 36 13:46:58 -9654.421482* 0.0078 FIRE: 37 13:46:58 -9654.421494* 0.0069 FIRE: 38 13:46:58 -9654.421506* 0.0060 FIRE: 39 13:46:59 -9654.421518* 0.0048 FIRE: 40 13:46:59 -9654.421529* 0.0035 FIRE: 41 13:46:59 -9654.421539* 0.0023 FIRE: 42 13:46:59 -9654.421546* 0.0024 FIRE: 43 13:46:59 -9654.421550* 0.0022 FIRE: 44 13:47:00 -9654.421551* 0.0020 FIRE: 45 13:47:00 -9654.421551* 0.0020 FIRE: 46 13:47:00 -9654.421552* 0.0019 FIRE: 47 13:47:00 -9654.421552* 0.0018 FIRE: 48 13:47:00 -9654.421553* 0.0016 FIRE: 49 13:47:00 -9654.421554* 0.0015 FIRE: 50 13:47:01 -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: 362 Function evaluations: 668 Current VFE: 2.5498461342431256 Energy of Supercell: -9679.381211224338 Unrelaxed Cell Volume: 6815.694844545 Current Relaxed Cell Volume: 6810.008289149996 Current Relaxation Volume: 5.686555395003779 Current Cell: [[1.89546558e+01 0.00000000e+00 0.00000000e+00] [4.67006427e-05 1.89546543e+01 0.00000000e+00] [2.35731963e-05 4.01730548e-05 1.89546544e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:17 -9654.425390* 0.0028 FIRE: 1 13:48:17 -9654.425391* 0.0024 FIRE: 2 13:48:17 -9654.425393* 0.0017 FIRE: 3 13:48:17 -9654.425394* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549842 Iterations: 228 Function evaluations: 443 Current VFE: 2.5498421634492843 Energy of Supercell: -9679.381211224338 Unrelaxed Cell Volume: 6815.694844545 Current Relaxed Cell Volume: 6810.006218053644 Current Relaxation Volume: 5.688626491355535 Current Cell: [[ 1.89546530e+01 0.00000000e+00 0.00000000e+00] [ 8.09152278e-07 1.89546528e+01 0.00000000e+00] [ 2.61204662e-08 -1.60678682e-07 1.89546530e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:15 -9654.425394* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.549842 Iterations: 102 Function evaluations: 250 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:49:43 -9654.425394* 0.0008 FIRE: 1 13:49:43 -9654.425394* 0.0007 FIRE: 2 13:49:44 -9654.425394* 0.0006 FIRE: 3 13:49:44 -9654.425395* 0.0004 FIRE: 4 13:49:44 -9654.425395* 0.0002 FIRE: 5 13:49:44 -9654.425395* 0.0001 FIRE: 6 13:49:44 -9654.425395* 0.0002 FIRE: 7 13:49:45 -9654.425395* 0.0002 FIRE: 8 13:49:45 -9654.425395* 0.0002 FIRE: 9 13:49:45 -9654.425395* 0.0002 FIRE: 10 13:49:45 -9654.425395* 0.0002 FIRE: 11 13:49:45 -9654.425395* 0.0001 FIRE: 12 13:49:45 -9654.425395* 0.0001 FIRE: 13 13:49:46 -9654.425395* 0.0000 FIRE: 14 13:49:46 -9654.425395* 0.0000 FIRE: 15 13:49:46 -9654.425395* 0.0000 FIRE: 16 13:49:46 -9654.425395* 0.0000 FIRE: 17 13:49:46 -9654.425395* 0.0000 FIRE: 18 13:49:46 -9654.425395* 0.0000 FIRE: 19 13:49:47 -9654.425395* 0.0000 FIRE: 20 13:49:47 -9654.425395* 0.0000 Optimization terminated successfully. Current function value: 2.549841 Iterations: 156 Function evaluations: 407 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.5498412199212908 Vacancy Formation Energy (unrelaxed): 3.024390398784817 Unrelaxed Cell Volume: 6815.694844545 Relaxed Cell Volume: 6810.006218053644 Relaxation Volume: 5.688626491355535 Relaxed Cell Vector: [18.95465157860219, 8.272390530925771e-07, 18.95465167698763, 2.6513308788992955e-08, -1.5933750246072347e-07, 18.954651414373807] Unrelaxed Cell Vector: [18.959929257631305, 0.0, 18.959929257631305, 0.0, 0.0, 18.959929257631305] Relaxed Cell: [[ 1.89546516e+01 0.00000000e+00 0.00000000e+00] [ 8.27239053e-07 1.89546517e+01 0.00000000e+00] [ 2.65133088e-08 -1.59337502e-07 1.89546514e+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 13:50:32 -15345.068502* 0.8256 FIRE: 1 13:50:32 -15345.156114* 0.7467 FIRE: 2 13:50:32 -15345.293942* 0.5938 FIRE: 3 13:50:33 -15345.423992* 0.3780 FIRE: 4 13:50:33 -15345.495040* 0.1391 FIRE: 5 13:50:33 -15345.493965* 0.3144 FIRE: 6 13:50:33 -15345.497001* 0.3030 FIRE: 7 13:50:33 -15345.502615* 0.2807 FIRE: 8 13:50:33 -15345.509967* 0.2483 FIRE: 9 13:50:33 -15345.517970* 0.2070 FIRE: 10 13:50:33 -15345.525467* 0.1585 FIRE: 11 13:50:34 -15345.531425* 0.1046 FIRE: 12 13:50:34 -15345.535135* 0.0480 FIRE: 13 13:50:34 -15345.536437* 0.0393 FIRE: 14 13:50:34 -15345.536480* 0.0390 FIRE: 15 13:50:34 -15345.536563* 0.0383 FIRE: 16 13:50:34 -15345.536684* 0.0374 FIRE: 17 13:50:34 -15345.536838* 0.0361 FIRE: 18 13:50:34 -15345.537021* 0.0345 FIRE: 19 13:50:35 -15345.537226* 0.0327 FIRE: 20 13:50:35 -15345.537446* 0.0306 FIRE: 21 13:50:35 -15345.537699* 0.0280 FIRE: 22 13:50:35 -15345.537982* 0.0249 FIRE: 23 13:50:35 -15345.538283* 0.0212 FIRE: 24 13:50:35 -15345.538593* 0.0169 FIRE: 25 13:50:35 -15345.538896* 0.0121 FIRE: 26 13:50:35 -15345.539180* 0.0111 FIRE: 27 13:50:36 -15345.539441* 0.0109 FIRE: 28 13:50:36 -15345.539678* 0.0110 FIRE: 29 13:50:36 -15345.539890* 0.0104 FIRE: 30 13:50:36 -15345.540058* 0.0089 FIRE: 31 13:50:36 -15345.540138* 0.0093 FIRE: 32 13:50:36 -15345.540142* 0.0092 FIRE: 33 13:50:36 -15345.540149* 0.0088 FIRE: 34 13:50:36 -15345.540158* 0.0084 FIRE: 35 13:50:36 -15345.540170* 0.0078 FIRE: 36 13:50:37 -15345.540183* 0.0070 FIRE: 37 13:50:37 -15345.540197* 0.0062 FIRE: 38 13:50:37 -15345.540210* 0.0053 FIRE: 39 13:50:37 -15345.540224* 0.0042 FIRE: 40 13:50:37 -15345.540236* 0.0029 FIRE: 41 13:50:37 -15345.540247* 0.0027 FIRE: 42 13:50:37 -15345.540254* 0.0026 FIRE: 43 13:50:37 -15345.540258* 0.0022 FIRE: 44 13:50:38 -15345.540260* 0.0022 FIRE: 45 13:50:38 -15345.540260* 0.0021 FIRE: 46 13:50:38 -15345.540261* 0.0020 FIRE: 47 13:50:38 -15345.540262* 0.0019 FIRE: 48 13:50:38 -15345.540263* 0.0018 FIRE: 49 13:50:38 -15345.540264* 0.0016 FIRE: 50 13:50:38 -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: 416 Function evaluations: 743 Current VFE: 2.5502137587718607 Energy of Supercell: -15370.498867823795 Unrelaxed Cell Volume: 10823.070979995051 Current Relaxed Cell Volume: 10817.384744118897 Current Relaxation Volume: 5.68623587615366 Current Cell: [[2.21160424e+01 0.00000000e+00 0.00000000e+00] [2.02909487e-08 2.21160430e+01 0.00000000e+00] [6.42299721e-07 9.97197415e-08 2.21160436e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:12 -15345.542679* 0.0020 FIRE: 1 13:52:12 -15345.542680* 0.0017 FIRE: 2 13:52:12 -15345.542682* 0.0012 FIRE: 3 13:52:12 -15345.542683* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550210 Iterations: 125 Function evaluations: 290 Current VFE: 2.5502095833817293 Energy of Supercell: -15370.498867823795 Unrelaxed Cell Volume: 10823.070979995051 Current Relaxed Cell Volume: 10817.3837049059 Current Relaxation Volume: 5.687275089150717 Current Cell: [[2.21160425e+01 0.00000000e+00 0.00000000e+00] [2.07532262e-08 2.21160422e+01 0.00000000e+00] [6.53190086e-07 9.98860558e-08 2.21160422e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:50 -15345.542683* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.550210 Iterations: 100 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:23 -15345.542683* 0.0005 FIRE: 1 13:53:23 -15345.542683* 0.0004 FIRE: 2 13:53:24 -15345.542684* 0.0003 FIRE: 3 13:53:24 -15345.542684* 0.0002 FIRE: 4 13:53:24 -15345.542684* 0.0001 FIRE: 5 13:53:24 -15345.542684* 0.0001 FIRE: 6 13:53:24 -15345.542684* 0.0002 FIRE: 7 13:53:24 -15345.542684* 0.0003 FIRE: 8 13:53:24 -15345.542684* 0.0002 FIRE: 9 13:53:24 -15345.542684* 0.0002 FIRE: 10 13:53:25 -15345.542684* 0.0002 FIRE: 11 13:53:25 -15345.542684* 0.0002 FIRE: 12 13:53:25 -15345.542684* 0.0002 FIRE: 13 13:53:25 -15345.542684* 0.0001 FIRE: 14 13:53:25 -15345.542684* 0.0001 FIRE: 15 13:53:25 -15345.542685* 0.0001 FIRE: 16 13:53:25 -15345.542685* 0.0000 FIRE: 17 13:53:26 -15345.542685* 0.0000 FIRE: 18 13:53:26 -15345.542685* 0.0000 FIRE: 19 13:53:26 -15345.542685* 0.0000 FIRE: 20 13:53:26 -15345.542685* 0.0000 Optimization terminated successfully. Current function value: 2.550208 Iterations: 158 Function evaluations: 396 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.550208283619213 Vacancy Formation Energy (unrelaxed): 3.024390398784817 Unrelaxed Cell Volume: 10823.070979995051 Relaxed Cell Volume: 10817.3837049059 Relaxation Volume: 5.687275089150717 Relaxed Cell Vector: [22.116041777035427, 2.1495815485494768e-08, 22.116041662859942, 6.689904038157898e-07, 9.908677200383124e-08, 22.116041959222578] Unrelaxed Cell Vector: [22.119917467236522, 0.0, 22.119917467236522, 0.0, 0.0, 22.119917467236522] Relaxed Cell: [[2.21160418e+01 0.00000000e+00 0.00000000e+00] [2.14958155e-08 2.21160417e+01 0.00000000e+00] [6.68990404e-07 9.90867720e-08 2.21160420e+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, 2.5498412199212908, 2.550208283619213] Relaxation Volume By Size: [5.695995842789216, 5.688626491355535, 5.687275089150717] [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, -0.03737724]), 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: [5.69599584 5.68862649] Fitting Results: (array([5.67850376, 2.18651086]), 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, -0.21413398]), 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: [5.68862649 5.68727509] Fitting Results: (array([5.68497664, 0.78836761]), 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([2.59733941e-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: [5.69599584 5.68862649 5.68727509] Fitting Results: (array([5.68140553, 1.78068022]), array([1.62509998e-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 , -1.16212926, 4.57611478]), 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: [5.69599584 5.68862649 5.68727509] Fitting Results: (array([ 5.69176273, -6.71026136, 36.19700177]), 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, -0.64658364, 10.72758632]), 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: [5.69599584 5.68862649 5.68727509] Fitting Results: (array([ 5.68990065, -2.63230294, 84.85505276]), 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 , -0.4764275 , 34.76351009]), 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: [5.69599584 5.68862649 5.68727509] Fitting Results: (array([ 5.68868816, -1.28637032, 274.97886252]), 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: [[2.5500142626944657, 2.550832580932215], [2.5503811127734024], [2.5516904952137254], [2.551455086253512], [2.5513018001052377]] Relaxation Volume Fits By Size: [[5.678503755869709, 5.684976641306302], [5.681405534693425], [5.6917627308769205], [5.689900649403096], [5.688688158185082]] [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" 1.2997625162824988e-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" 2.550832580932215 "source-unit" "eV" "source-std-uncert-value" 0.0008579152660968798 } "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" 5.684976641306302 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006823443086706712 } "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" ] } } ]