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 EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 [3.150153368711472] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.75076684 0. 0. ] [ 0. 15.75076684 0. ] [ 0. 0. 15.75076684]] Unrelaxed Cell Vector: [15.75076684355736, 0.0, 15.75076684355736, 0.0, 0.0, 15.75076684355736] Unrelaxed Cell Energy: -1702.5009566818821 Energy of Unrelaxed Cell With Vacancy: -1702.5009566818821 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -1692.526317* 0.5328 FIRE: 1 13:40:26 -1692.562993* 0.4851 FIRE: 2 13:40:26 -1692.622233* 0.3939 FIRE: 3 13:40:26 -1692.681961* 0.2657 FIRE: 4 13:40:26 -1692.721693* 0.1147 FIRE: 5 13:40:26 -1692.731284* 0.0841 FIRE: 6 13:40:26 -1692.731764* 0.0810 FIRE: 7 13:40:26 -1692.732641* 0.0748 FIRE: 8 13:40:26 -1692.733761* 0.0658 FIRE: 9 13:40:26 -1692.734934* 0.0543 FIRE: 10 13:40:26 -1692.735966* 0.0408 FIRE: 11 13:40:26 -1692.736703* 0.0257 FIRE: 12 13:40:26 -1692.737066* 0.0125 FIRE: 13 13:40:26 -1692.737076* 0.0187 FIRE: 14 13:40:26 -1692.737086* 0.0184 FIRE: 15 13:40:26 -1692.737105* 0.0178 FIRE: 16 13:40:26 -1692.737132* 0.0170 FIRE: 17 13:40:26 -1692.737166* 0.0159 FIRE: 18 13:40:26 -1692.737203* 0.0146 FIRE: 19 13:40:26 -1692.737243* 0.0131 FIRE: 20 13:40:26 -1692.737282* 0.0114 FIRE: 21 13:40:26 -1692.737321* 0.0093 FIRE: 22 13:40:26 -1692.737357* 0.0069 FIRE: 23 13:40:26 -1692.737385* 0.0041 FIRE: 24 13:40:26 -1692.737399* 0.0047 FIRE: 25 13:40:26 -1692.737397* 0.0075 FIRE: 26 13:40:26 -1692.737398* 0.0075 FIRE: 27 13:40:26 -1692.737398* 0.0073 FIRE: 28 13:40:26 -1692.737399* 0.0071 FIRE: 29 13:40:26 -1692.737401* 0.0067 FIRE: 30 13:40:26 -1692.737403* 0.0064 FIRE: 31 13:40:26 -1692.737405* 0.0059 FIRE: 32 13:40:26 -1692.737407* 0.0054 FIRE: 33 13:40:26 -1692.737409* 0.0048 FIRE: 34 13:40:26 -1692.737411* 0.0040 FIRE: 35 13:40:26 -1692.737414* 0.0031 FIRE: 36 13:40:26 -1692.737416* 0.0021 FIRE: 37 13:40:26 -1692.737418* 0.0015 FIRE: 38 13:40:26 -1692.737419* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953059 Iterations: 344 Function evaluations: 633 Current VFE: 2.953059463586442 Energy of Supercell: -1702.5009566818821 Unrelaxed Cell Volume: 3907.555078175607 Current Relaxed Cell Volume: 3906.046858728418 Current Relaxation Volume: 1.5082194471888215 Current Cell: [[1.57487404e+01 0.00000000e+00 0.00000000e+00] [1.05719694e-05 1.57487400e+01 0.00000000e+00] [1.93136307e-06 1.21793851e-05 1.57487399e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:30 -1692.737893* 0.0016 FIRE: 1 13:40:30 -1692.737894* 0.0014 FIRE: 2 13:40:30 -1692.737896* 0.0011 FIRE: 3 13:40:30 -1692.737897* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953056 Iterations: 139 Function evaluations: 311 Current VFE: 2.953055601125243 Energy of Supercell: -1702.5009566818821 Unrelaxed Cell Volume: 3907.555078175607 Current Relaxed Cell Volume: 3906.0432519604688 Current Relaxation Volume: 1.5118262151381714 Current Cell: [[1.57487352e+01 0.00000000e+00 0.00000000e+00] [1.08996659e-05 1.57487353e+01 0.00000000e+00] [1.98094962e-06 1.18387199e-05 1.57487353e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:32 -1692.737897* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953056 Iterations: 189 Function evaluations: 387 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:33 -1692.737897* 0.0009 FIRE: 1 13:40:33 -1692.737897* 0.0008 FIRE: 2 13:40:33 -1692.737898* 0.0007 FIRE: 3 13:40:33 -1692.737898* 0.0005 FIRE: 4 13:40:33 -1692.737899* 0.0003 FIRE: 5 13:40:33 -1692.737899* 0.0001 FIRE: 6 13:40:33 -1692.737899* 0.0002 FIRE: 7 13:40:33 -1692.737899* 0.0002 FIRE: 8 13:40:33 -1692.737899* 0.0002 FIRE: 9 13:40:33 -1692.737899* 0.0001 FIRE: 10 13:40:33 -1692.737899* 0.0001 FIRE: 11 13:40:33 -1692.737899* 0.0001 FIRE: 12 13:40:33 -1692.737899* 0.0001 FIRE: 13 13:40:33 -1692.737899* 0.0001 FIRE: 14 13:40:33 -1692.737899* 0.0000 FIRE: 15 13:40:33 -1692.737899* 0.0000 FIRE: 16 13:40:33 -1692.737899* 0.0000 FIRE: 17 13:40:33 -1692.737899* 0.0000 FIRE: 18 13:40:33 -1692.737899* 0.0000 FIRE: 19 13:40:33 -1692.737899* 0.0000 FIRE: 20 13:40:33 -1692.737899* 0.0000 Optimization terminated successfully. Current function value: 2.953054 Iterations: 188 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.9530537415041636 Vacancy Formation Energy (unrelaxed): 3.1646356823430324 Unrelaxed Cell Volume: 3907.555078175607 Relaxed Cell Volume: 3906.0432519604688 Relaxation Volume: 1.5118262151381714 Relaxed Cell Vector: [15.748730988895867, 1.0748357486470794e-05, 15.748730904102898, 2.0406769182160613e-06, 1.1881024089367782e-05, 15.748731766426902] Unrelaxed Cell Vector: [15.75076684355736, 0.0, 15.75076684355736, 0.0, 0.0, 15.75076684355736] Relaxed Cell: [[1.57487310e+01 0.00000000e+00 0.00000000e+00] [1.07483575e-05 1.57487309e+01 0.00000000e+00] [2.04067692e-06 1.18810241e-05 1.57487318e+01]] Unrelaxed Cell: [[15.75076684 0. 0. ] [ 0. 15.75076684 0. ] [ 0. 0. 15.75076684]] Supercell Size: 6 Unrelaxed Cell: [[18.90092021 0. 0. ] [ 0. 18.90092021 0. ] [ 0. 0. 18.90092021]] Unrelaxed Cell Vector: [18.900920212268833, 0.0, 18.900920212268833, 0.0, 0.0, 18.900920212268833] Unrelaxed Cell Energy: -2941.9216531463308 Energy of Unrelaxed Cell With Vacancy: -2941.9216531463308 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:36 -2931.947014* 0.5328 FIRE: 1 13:40:36 -2931.983690* 0.4851 FIRE: 2 13:40:36 -2932.042929* 0.3939 FIRE: 3 13:40:36 -2932.102664* 0.2657 FIRE: 4 13:40:36 -2932.142467* 0.1148 FIRE: 5 13:40:36 -2932.152391* 0.0871 FIRE: 6 13:40:36 -2932.152903* 0.0832 FIRE: 7 13:40:36 -2932.153839* 0.0754 FIRE: 8 13:40:36 -2932.155038* 0.0656 FIRE: 9 13:40:36 -2932.156301* 0.0542 FIRE: 10 13:40:36 -2932.157423* 0.0406 FIRE: 11 13:40:36 -2932.158239* 0.0254 FIRE: 12 13:40:36 -2932.158665* 0.0136 FIRE: 13 13:40:36 -2932.158722* 0.0201 FIRE: 14 13:40:36 -2932.158733* 0.0198 FIRE: 15 13:40:36 -2932.158754* 0.0193 FIRE: 16 13:40:36 -2932.158785* 0.0184 FIRE: 17 13:40:36 -2932.158823* 0.0173 FIRE: 18 13:40:36 -2932.158866* 0.0160 FIRE: 19 13:40:36 -2932.158913* 0.0144 FIRE: 20 13:40:36 -2932.158959* 0.0126 FIRE: 21 13:40:36 -2932.159008* 0.0105 FIRE: 22 13:40:36 -2932.159056* 0.0080 FIRE: 23 13:40:36 -2932.159097* 0.0052 FIRE: 24 13:40:36 -2932.159127* 0.0050 FIRE: 25 13:40:36 -2932.159143* 0.0075 FIRE: 26 13:40:36 -2932.159146* 0.0092 FIRE: 27 13:40:36 -2932.159147* 0.0091 FIRE: 28 13:40:36 -2932.159149* 0.0089 FIRE: 29 13:40:36 -2932.159152* 0.0086 FIRE: 30 13:40:36 -2932.159156* 0.0082 FIRE: 31 13:40:36 -2932.159160* 0.0077 FIRE: 32 13:40:36 -2932.159165* 0.0072 FIRE: 33 13:40:36 -2932.159170* 0.0065 FIRE: 34 13:40:36 -2932.159175* 0.0057 FIRE: 35 13:40:36 -2932.159181* 0.0048 FIRE: 36 13:40:36 -2932.159187* 0.0037 FIRE: 37 13:40:36 -2932.159193* 0.0025 FIRE: 38 13:40:36 -2932.159197* 0.0017 FIRE: 39 13:40:36 -2932.159200* 0.0017 FIRE: 40 13:40:36 -2932.159201* 0.0023 FIRE: 41 13:40:36 -2932.159203* 0.0026 FIRE: 42 13:40:36 -2932.159204* 0.0030 FIRE: 43 13:40:36 -2932.159207* 0.0031 FIRE: 44 13:40:36 -2932.159209* 0.0026 FIRE: 45 13:40:36 -2932.159210* 0.0016 FIRE: 46 13:40:36 -2932.159210* 0.0015 FIRE: 47 13:40:36 -2932.159210* 0.0015 FIRE: 48 13:40:36 -2932.159211* 0.0014 FIRE: 49 13:40:36 -2932.159211* 0.0013 FIRE: 50 13:40:36 -2932.159211* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952167 Iterations: 402 Function evaluations: 712 Current VFE: 2.9521665009424396 Energy of Supercell: -2941.9216531463308 Unrelaxed Cell Volume: 6752.2551750874545 Current Relaxed Cell Volume: 6750.757485968916 Current Relaxation Volume: 1.4976891185388013 Current Cell: [[1.88995223e+01 0.00000000e+00 0.00000000e+00] [1.08368533e-06 1.88995227e+01 0.00000000e+00] [1.81478103e-07 1.29734537e-07 1.88995229e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:42 -2932.159483* 0.0014 FIRE: 1 13:40:42 -2932.159483* 0.0011 FIRE: 2 13:40:42 -2932.159484* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952165 Iterations: 135 Function evaluations: 307 Current VFE: 2.9521653074211827 Energy of Supercell: -2941.9216531463308 Unrelaxed Cell Volume: 6752.2551750874545 Current Relaxed Cell Volume: 6750.756207116202 Current Relaxation Volume: 1.4989679712525685 Current Cell: [[1.88995214e+01 0.00000000e+00 0.00000000e+00] [1.09677563e-06 1.88995218e+01 0.00000000e+00] [1.79195915e-07 1.32805136e-07 1.88995213e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:44 -2932.159484* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952165 Iterations: 111 Function evaluations: 270 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:46 -2932.159484* 0.0009 FIRE: 1 13:40:46 -2932.159484* 0.0008 FIRE: 2 13:40:46 -2932.159485* 0.0007 FIRE: 3 13:40:46 -2932.159485* 0.0005 FIRE: 4 13:40:46 -2932.159485* 0.0003 FIRE: 5 13:40:46 -2932.159485* 0.0003 FIRE: 6 13:40:46 -2932.159485* 0.0004 FIRE: 7 13:40:46 -2932.159485* 0.0004 FIRE: 8 13:40:46 -2932.159485* 0.0003 FIRE: 9 13:40:46 -2932.159485* 0.0003 FIRE: 10 13:40:46 -2932.159485* 0.0002 FIRE: 11 13:40:46 -2932.159485* 0.0002 FIRE: 12 13:40:46 -2932.159485* 0.0001 FIRE: 13 13:40:46 -2932.159485* 0.0000 FIRE: 14 13:40:46 -2932.159485* 0.0000 FIRE: 15 13:40:46 -2932.159485* 0.0000 FIRE: 16 13:40:46 -2932.159485* 0.0000 FIRE: 17 13:40:46 -2932.159485* 0.0000 FIRE: 18 13:40:46 -2932.159485* 0.0000 FIRE: 19 13:40:46 -2932.159485* 0.0000 FIRE: 20 13:40:46 -2932.159485* 0.0000 Optimization terminated successfully. Current function value: 2.952164 Iterations: 183 Function evaluations: 428 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.952163883383946 Vacancy Formation Energy (unrelaxed): 3.1646356823407586 Unrelaxed Cell Volume: 6752.2551750874545 Relaxed Cell Volume: 6750.756207116202 Relaxation Volume: 1.4989679712525685 Relaxed Cell Vector: [18.899518646611376, 1.1171480240365825e-06, 18.899519093982303, 1.850747398220098e-07, 1.3060238985147987e-07, 18.89951953213725] Unrelaxed Cell Vector: [18.900920212268833, 0.0, 18.900920212268833, 0.0, 0.0, 18.900920212268833] Relaxed Cell: [[1.88995186e+01 0.00000000e+00 0.00000000e+00] [1.11714802e-06 1.88995191e+01 0.00000000e+00] [1.85074740e-07 1.30602390e-07 1.88995195e+01]] Unrelaxed Cell: [[18.90092021 0. 0. ] [ 0. 18.90092021 0. ] [ 0. 0. 18.90092021]] Supercell Size: 7 Unrelaxed Cell: [[22.05107358 0. 0. ] [ 0. 22.05107358 0. ] [ 0. 0. 22.05107358]] Unrelaxed Cell Vector: [22.051073580980304, 0.0, 22.051073580980304, 0.0, 0.0, 22.051073580980304] Unrelaxed Cell Energy: -4671.662625135183 Energy of Unrelaxed Cell With Vacancy: -4671.662625135183 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:49 -4661.687986* 0.5328 FIRE: 1 13:40:49 -4661.724662* 0.4851 FIRE: 2 13:40:49 -4661.783901* 0.3939 FIRE: 3 13:40:49 -4661.843637* 0.2657 FIRE: 4 13:40:49 -4661.883441* 0.1148 FIRE: 5 13:40:49 -4661.893386* 0.0877 FIRE: 6 13:40:49 -4661.893902* 0.0838 FIRE: 7 13:40:49 -4661.894846* 0.0762 FIRE: 8 13:40:49 -4661.896059* 0.0656 FIRE: 9 13:40:49 -4661.897340* 0.0542 FIRE: 10 13:40:49 -4661.898485* 0.0406 FIRE: 11 13:40:49 -4661.899328* 0.0254 FIRE: 12 13:40:49 -4661.899783* 0.0137 FIRE: 13 13:40:49 -4661.899872* 0.0203 FIRE: 14 13:40:49 -4661.899883* 0.0200 FIRE: 15 13:40:49 -4661.899905* 0.0194 FIRE: 16 13:40:49 -4661.899936* 0.0186 FIRE: 17 13:40:49 -4661.899976* 0.0175 FIRE: 18 13:40:49 -4661.900020* 0.0162 FIRE: 19 13:40:49 -4661.900068* 0.0146 FIRE: 20 13:40:49 -4661.900117* 0.0129 FIRE: 21 13:40:49 -4661.900169* 0.0108 FIRE: 22 13:40:49 -4661.900221* 0.0083 FIRE: 23 13:40:49 -4661.900268* 0.0055 FIRE: 24 13:40:49 -4661.900306* 0.0059 FIRE: 25 13:40:49 -4661.900331* 0.0081 FIRE: 26 13:40:49 -4661.900345* 0.0095 FIRE: 27 13:40:49 -4661.900355* 0.0098 FIRE: 28 13:40:49 -4661.900367* 0.0089 FIRE: 29 13:40:49 -4661.900385* 0.0072 FIRE: 30 13:40:49 -4661.900406* 0.0062 FIRE: 31 13:40:49 -4661.900420* 0.0041 FIRE: 32 13:40:49 -4661.900421* 0.0040 FIRE: 33 13:40:49 -4661.900424* 0.0038 FIRE: 34 13:40:49 -4661.900427* 0.0035 FIRE: 35 13:40:49 -4661.900430* 0.0032 FIRE: 36 13:40:49 -4661.900434* 0.0028 FIRE: 37 13:40:49 -4661.900438* 0.0023 FIRE: 38 13:40:49 -4661.900442* 0.0018 FIRE: 39 13:40:49 -4661.900445* 0.0015 FIRE: 40 13:40:49 -4661.900448* 0.0015 FIRE: 41 13:40:49 -4661.900449* 0.0013 FIRE: 42 13:40:49 -4661.900450* 0.0014 FIRE: 43 13:40:49 -4661.900450* 0.0014 FIRE: 44 13:40:49 -4661.900450* 0.0014 FIRE: 45 13:40:49 -4661.900450* 0.0013 FIRE: 46 13:40:49 -4661.900450* 0.0012 FIRE: 47 13:40:49 -4661.900451* 0.0011 FIRE: 48 13:40:49 -4661.900451* 0.0010 FIRE: 49 13:40:49 -4661.900451* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952000 Iterations: 283 Function evaluations: 566 Current VFE: 2.9519999401582027 Energy of Supercell: -4671.662625135183 Unrelaxed Cell Volume: 10722.331134513875 Current Relaxed Cell Volume: 10720.83848491187 Current Relaxation Volume: 1.4926496020052582 Current Cell: [[2.20500502e+01 0.00000000e+00 0.00000000e+00] [1.75868517e-05 2.20500504e+01 0.00000000e+00] [7.23800556e-05 5.29463004e-05 2.20500503e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:54 -4661.900621* 0.0011 FIRE: 1 13:40:54 -4661.900622* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952000 Iterations: 195 Function evaluations: 407 Current VFE: 2.951999507033179 Energy of Supercell: -4671.662625135183 Unrelaxed Cell Volume: 10722.331134513875 Current Relaxed Cell Volume: 10720.83803401859 Current Relaxation Volume: 1.4931004952850344 Current Cell: [[2.20500504e+01 0.00000000e+00 0.00000000e+00] [3.02275194e-05 2.20500509e+01 0.00000000e+00] [3.20769275e-06 1.03619857e-06 2.20500486e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:58 -4661.900622* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951999 Iterations: 166 Function evaluations: 363 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:05 -4661.900622* 0.0009 FIRE: 1 13:41:05 -4661.900622* 0.0008 FIRE: 2 13:41:05 -4661.900622* 0.0006 FIRE: 3 13:41:05 -4661.900623* 0.0004 FIRE: 4 13:41:05 -4661.900623* 0.0003 FIRE: 5 13:41:05 -4661.900623* 0.0005 FIRE: 6 13:41:05 -4661.900623* 0.0005 FIRE: 7 13:41:05 -4661.900623* 0.0004 FIRE: 8 13:41:05 -4661.900623* 0.0004 FIRE: 9 13:41:05 -4661.900623* 0.0003 FIRE: 10 13:41:05 -4661.900623* 0.0002 FIRE: 11 13:41:05 -4661.900623* 0.0001 FIRE: 12 13:41:05 -4661.900623* 0.0001 FIRE: 13 13:41:05 -4661.900623* 0.0001 FIRE: 14 13:41:05 -4661.900623* 0.0002 FIRE: 15 13:41:05 -4661.900623* 0.0002 FIRE: 16 13:41:05 -4661.900623* 0.0002 FIRE: 17 13:41:05 -4661.900623* 0.0002 FIRE: 18 13:41:05 -4661.900623* 0.0002 FIRE: 19 13:41:05 -4661.900623* 0.0001 FIRE: 20 13:41:05 -4661.900623* 0.0001 Optimization terminated successfully. Current function value: 2.951998 Iterations: 237 Function evaluations: 512 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.9519979571759905 Vacancy Formation Energy (unrelaxed): 3.1646356823503083 Unrelaxed Cell Volume: 10722.331134513875 Relaxed Cell Volume: 10720.83803401859 Relaxation Volume: 1.4931004952850344 Relaxed Cell Vector: [22.050047963343562, 1.1849492064718417e-06, 22.050048409105543, 2.6750091095557135e-06, 1.4003907320995929e-06, 22.05004846345321] Unrelaxed Cell Vector: [22.051073580980304, 0.0, 22.051073580980304, 0.0, 0.0, 22.051073580980304] Relaxed Cell: [[2.20500480e+01 0.00000000e+00 0.00000000e+00] [1.18494921e-06 2.20500484e+01 0.00000000e+00] [2.67500911e-06 1.40039073e-06 2.20500485e+01]] Unrelaxed Cell: [[22.05107358 0. 0. ] [ 0. 22.05107358 0. ] [ 0. 0. 22.05107358]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.1646356823430324, 3.1646356823407586, 3.1646356823503083] Formation Energy By Size: [2.9530537415041636, 2.952163883383946, 2.9519979571759905] Relaxation Volume By Size: [1.5118262151381714, 1.4989679712525685, 1.4931004952850344] [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: [3.16463568 3.16463568] Fitting Results: (array([3.16463568e+00, 6.74553134e-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: [2.95305374 2.95216388] Fitting Results: (array([2.95094155, 0.26402384]), 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: [1.51182622 1.49896797] Fitting Results: (array([1.48130555, 3.81508335]), 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: [3.16463568 3.16463568] Fitting Results: (array([ 3.16463568e+00, -5.57114363e-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: [2.95216388 2.95199796] Fitting Results: (array([2.95171575, 0.09679639]), 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: [1.49896797 1.4931005 ] Fitting Results: (array([1.48312117, 3.42290992]), 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: [3.16463568 3.16463568 3.16463568] Fitting Results: (array([ 3.16463568e+00, -1.13815351e-09]), array([3.24301991e-23]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([2.95128862, 0.21548373]), array([2.3248337e-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: [1.51182622 1.49896797 1.4931005 ] Fitting Results: (array([1.48211949, 3.70124952]), array([1.27859524e-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: [3.16463568 3.16463568 3.16463568] Fitting Results: (array([ 3.16463568e+00, -3.90688326e-08, 1.61699011e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([ 2.95252741, -0.8000907 , 4.32940787]), 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: [1.51182622 1.49896797 1.4931005 ] Fitting Results: (array([ 1.48502464, 1.31957532, 10.15311015]), 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: [3.16463568 3.16463568 3.16463568] Fitting Results: (array([ 3.16463568e+00, -2.08518032e-08, 3.79063940e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([ 2.9523047 , -0.3123391 , 10.14924207]), 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: [1.51182622 1.49896797 1.4931005 ] Fitting Results: (array([ 1.48450233, 2.46342589, 23.80149336]), 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: [3.16463568 3.16463568 3.16463568] Fitting Results: (array([ 3.16463568e+00, -1.48392618e-08, 1.22838379e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.95305374 2.95216388 2.95199796] Fitting Results: (array([ 2.95215967, -0.1513564 , 32.88934423]), 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: [1.51182622 1.49896797 1.4931005 ] Fitting Results: (array([ 1.48416223, 2.84095446, 77.13044019]), 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: [[3.1646356823376363, 3.1646356823665514], [3.1646356823505988], [3.1646356823968644], [3.164635682388547], [3.164635682383132]] Formation Energy Fits By Size: [[2.9509415508012298, 2.9517157519719093], [2.951288623306125], [2.952527414489555], [2.95230469686678], [2.952159674661519]] Relaxation Volume Fits By Size: [[1.4813055483327848, 1.4831211660804093], [1.4821194853603488], [1.485024636299695], [1.4845023301034057], [1.4841622313026732]] [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" 3.1646356823665514 "source-unit" "eV" "source-std-uncert-value" 1.5498571886618634e-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" 3.150153368711472 "source-unit" "angstrom" } "host-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "host-c" { "source-value" 3.150153368711472 "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" 6.810003826726895 "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" 3.150153368711472 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150153368711472 "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" 2.9517157519719093 "source-unit" "eV" "source-std-uncert-value" 0.0008116639973587238 } "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" 3.150153368711472 "source-unit" "angstrom" } "host-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "host-c" { "source-value" 3.150153368711472 "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" 6.810003826726895 "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" 3.150153368711472 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150153368711472 "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" 1.4831211660804093 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003133647501501061 } "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" 3.150153368711472 "source-unit" "angstrom" } "host-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "host-c" { "source-value" 3.150153368711472 "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" ] } } ]