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: Fe bcc EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 [2.84364253282547] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.21821266 0. 0. ] [ 0. 14.21821266 0. ] [ 0. 0. 14.21821266]] Unrelaxed Cell Vector: [14.21821266412735, 0.0, 14.21821266412735, 0.0, 0.0, 14.21821266412735] Unrelaxed Cell Energy: -1005.4106205438163 Energy of Unrelaxed Cell With Vacancy: -1005.4106205438163 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:57:57 -999.858957* 0.9200 FIRE: 1 15:57:57 -999.960533* 0.8394 FIRE: 2 15:57:57 -1000.130281* 0.6880 FIRE: 3 15:57:57 -1000.313670* 0.4836 FIRE: 4 15:57:57 -1000.453333* 0.2549 FIRE: 5 15:57:57 -1000.507326* 0.1179 FIRE: 6 15:57:57 -1000.474218* 0.3414 FIRE: 7 15:57:57 -1000.477452* 0.3309 FIRE: 8 15:57:57 -1000.483563* 0.3103 FIRE: 9 15:57:57 -1000.491885* 0.2805 FIRE: 10 15:57:57 -1000.501524* 0.2427 FIRE: 11 15:57:57 -1000.511471* 0.1984 FIRE: 12 15:57:57 -1000.520723* 0.1495 FIRE: 13 15:57:57 -1000.528402* 0.0978 FIRE: 14 15:57:57 -1000.534285* 0.0402 FIRE: 15 15:57:57 -1000.537184* 0.0239 FIRE: 16 15:57:57 -1000.536656* 0.0743 FIRE: 17 15:57:57 -1000.536737* 0.0734 FIRE: 18 15:57:57 -1000.536895* 0.0717 FIRE: 19 15:57:57 -1000.537124* 0.0691 FIRE: 20 15:57:57 -1000.537416* 0.0656 FIRE: 21 15:57:57 -1000.537760* 0.0614 FIRE: 22 15:57:57 -1000.538142* 0.0565 FIRE: 23 15:57:57 -1000.538549* 0.0508 FIRE: 24 15:57:57 -1000.539010* 0.0439 FIRE: 25 15:57:57 -1000.539510* 0.0356 FIRE: 26 15:57:57 -1000.540025* 0.0262 FIRE: 27 15:57:57 -1000.540517* 0.0205 FIRE: 28 15:57:57 -1000.540944* 0.0170 FIRE: 29 15:57:57 -1000.541275* 0.0146 FIRE: 30 15:57:57 -1000.541507* 0.0233 FIRE: 31 15:57:57 -1000.541681* 0.0328 FIRE: 32 15:57:57 -1000.541860* 0.0382 FIRE: 33 15:57:57 -1000.542090* 0.0385 FIRE: 34 15:57:57 -1000.542360* 0.0328 FIRE: 35 15:57:57 -1000.542565* 0.0208 FIRE: 36 15:57:57 -1000.542542* 0.0098 FIRE: 37 15:57:57 -1000.542549* 0.0096 FIRE: 38 15:57:57 -1000.542562* 0.0092 FIRE: 39 15:57:57 -1000.542581* 0.0086 FIRE: 40 15:57:57 -1000.542605* 0.0079 FIRE: 41 15:57:57 -1000.542632* 0.0069 FIRE: 42 15:57:57 -1000.542660* 0.0059 FIRE: 43 15:57:57 -1000.542688* 0.0048 FIRE: 44 15:57:57 -1000.542717* 0.0035 FIRE: 45 15:57:57 -1000.542746* 0.0027 FIRE: 46 15:57:57 -1000.542773* 0.0020 FIRE: 47 15:57:57 -1000.542794* 0.0014 FIRE: 48 15:57:57 -1000.542807* 0.0015 FIRE: 49 15:57:57 -1000.542810* 0.0020 FIRE: 50 15:57:57 -1000.542811* 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845558 Iterations: 501 Function evaluations: 865 Current VFE: 0.8455577720416159 Energy of Supercell: -1005.4106205438163 Unrelaxed Cell Volume: 2874.3193412934106 Current Relaxed Cell Volume: 2872.5418385997827 Current Relaxation Volume: 1.7775026936278664 Current Cell: [[ 1.42152811e+01 0.00000000e+00 0.00000000e+00] [-1.86403440e-07 1.42152810e+01 0.00000000e+00] [-8.68301130e-08 1.87442261e-08 1.42152814e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:02 -1000.543420* 0.0021 FIRE: 1 15:58:02 -1000.543422* 0.0021 FIRE: 2 15:58:02 -1000.543424* 0.0019 FIRE: 3 15:58:02 -1000.543427* 0.0017 FIRE: 4 15:58:02 -1000.543430* 0.0015 FIRE: 5 15:58:02 -1000.543432* 0.0012 FIRE: 6 15:58:02 -1000.543435* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845543 Iterations: 146 Function evaluations: 340 Current VFE: 0.8455430792232619 Energy of Supercell: -1005.4106205438163 Unrelaxed Cell Volume: 2874.3193412934106 Current Relaxed Cell Volume: 2872.522683679434 Current Relaxation Volume: 1.7966576139765493 Current Cell: [[ 1.42152507e+01 0.00000000e+00 0.00000000e+00] [-1.89104601e-07 1.42152484e+01 0.00000000e+00] [-8.87739182e-08 1.93049994e-08 1.42152497e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:04 -1000.543435* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845543 Iterations: 119 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:06 -1000.543435* 0.0009 FIRE: 1 15:58:06 -1000.543435* 0.0009 FIRE: 2 15:58:06 -1000.543436* 0.0009 FIRE: 3 15:58:06 -1000.543437* 0.0008 FIRE: 4 15:58:06 -1000.543437* 0.0008 FIRE: 5 15:58:06 -1000.543438* 0.0007 FIRE: 6 15:58:06 -1000.543439* 0.0006 FIRE: 7 15:58:06 -1000.543440* 0.0005 FIRE: 8 15:58:06 -1000.543441* 0.0004 FIRE: 9 15:58:06 -1000.543441* 0.0003 FIRE: 10 15:58:06 -1000.543442* 0.0001 FIRE: 11 15:58:06 -1000.543442* 0.0002 FIRE: 12 15:58:06 -1000.543442* 0.0002 FIRE: 13 15:58:06 -1000.543442* 0.0001 FIRE: 14 15:58:06 -1000.543442* 0.0001 FIRE: 15 15:58:06 -1000.543442* 0.0001 FIRE: 16 15:58:06 -1000.543442* 0.0001 FIRE: 17 15:58:06 -1000.543442* 0.0001 FIRE: 18 15:58:06 -1000.543442* 0.0001 FIRE: 19 15:58:06 -1000.543442* 0.0001 FIRE: 20 15:58:06 -1000.543442* 0.0001 Optimization terminated successfully. Current function value: 0.845536 Iterations: 199 Function evaluations: 454 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.8455360755316406 Vacancy Formation Energy (unrelaxed): 1.5300212955494317 Unrelaxed Cell Volume: 2874.3193412934106 Relaxed Cell Volume: 2872.522683679434 Relaxation Volume: 1.7966576139765493 Relaxed Cell Vector: [14.215198994719408, -1.892661213118191e-07, 14.215198512036727, -8.872533125649678e-08, 1.9780582291748613e-08, 14.215198638948184] Unrelaxed Cell Vector: [14.21821266412735, 0.0, 14.21821266412735, 0.0, 0.0, 14.21821266412735] Relaxed Cell: [[ 1.42151990e+01 0.00000000e+00 0.00000000e+00] [-1.89266121e-07 1.42151985e+01 0.00000000e+00] [-8.87253313e-08 1.97805823e-08 1.42151986e+01]] Unrelaxed Cell: [[14.21821266 0. 0. ] [ 0. 14.21821266 0. ] [ 0. 0. 14.21821266]] Supercell Size: 6 Unrelaxed Cell: [[17.0618552 0. 0. ] [ 0. 17.0618552 0. ] [ 0. 0. 17.0618552]] Unrelaxed Cell Vector: [17.06185519695282, 0.0, 17.06185519695282, 0.0, 0.0, 17.06185519695282] Unrelaxed Cell Energy: -1737.3495522995493 Energy of Unrelaxed Cell With Vacancy: -1737.3495522995493 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:09 -1731.797889* 0.9200 FIRE: 1 15:58:09 -1731.899465* 0.8394 FIRE: 2 15:58:09 -1732.069223* 0.6881 FIRE: 3 15:58:09 -1732.252660* 0.4836 FIRE: 4 15:58:09 -1732.392404* 0.2551 FIRE: 5 15:58:09 -1732.446266* 0.1071 FIRE: 6 15:58:09 -1732.412378* 0.3460 FIRE: 7 15:58:09 -1732.415587* 0.3355 FIRE: 8 15:58:09 -1732.421652* 0.3149 FIRE: 9 15:58:09 -1732.429914* 0.2849 FIRE: 10 15:58:09 -1732.439492* 0.2470 FIRE: 11 15:58:09 -1732.449387* 0.2025 FIRE: 12 15:58:09 -1732.458607* 0.1532 FIRE: 13 15:58:09 -1732.466283* 0.1011 FIRE: 14 15:58:09 -1732.472204* 0.0429 FIRE: 15 15:58:09 -1732.475198* 0.0240 FIRE: 16 15:58:09 -1732.474825* 0.0742 FIRE: 17 15:58:09 -1732.474906* 0.0733 FIRE: 18 15:58:09 -1732.475066* 0.0717 FIRE: 19 15:58:09 -1732.475297* 0.0691 FIRE: 20 15:58:09 -1732.475593* 0.0658 FIRE: 21 15:58:09 -1732.475943* 0.0617 FIRE: 22 15:58:09 -1732.476334* 0.0569 FIRE: 23 15:58:09 -1732.476754* 0.0515 FIRE: 24 15:58:09 -1732.477235* 0.0448 FIRE: 25 15:58:09 -1732.477766* 0.0366 FIRE: 26 15:58:09 -1732.478322* 0.0270 FIRE: 27 15:58:09 -1732.478872* 0.0209 FIRE: 28 15:58:09 -1732.479376* 0.0177 FIRE: 29 15:58:09 -1732.479799* 0.0154 FIRE: 30 15:58:09 -1732.480132* 0.0215 FIRE: 31 15:58:09 -1732.480405* 0.0314 FIRE: 32 15:58:09 -1732.480676* 0.0374 FIRE: 33 15:58:09 -1732.480994* 0.0384 FIRE: 34 15:58:09 -1732.481352* 0.0332 FIRE: 35 15:58:09 -1732.481646* 0.0216 FIRE: 36 15:58:09 -1732.481692* 0.0060 FIRE: 37 15:58:09 -1732.481698* 0.0059 FIRE: 38 15:58:09 -1732.481708* 0.0057 FIRE: 39 15:58:09 -1732.481723* 0.0055 FIRE: 40 15:58:09 -1732.481741* 0.0052 FIRE: 41 15:58:09 -1732.481762* 0.0048 FIRE: 42 15:58:09 -1732.481784* 0.0044 FIRE: 43 15:58:09 -1732.481807* 0.0039 FIRE: 44 15:58:09 -1732.481831* 0.0033 FIRE: 45 15:58:09 -1732.481855* 0.0026 FIRE: 46 15:58:09 -1732.481877* 0.0018 FIRE: 47 15:58:09 -1732.481893* 0.0011 FIRE: 48 15:58:09 -1732.481900* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845660 Iterations: 304 Function evaluations: 573 Current VFE: 0.8456600592182895 Energy of Supercell: -1737.3495522995493 Unrelaxed Cell Volume: 4966.823821755017 Current Relaxed Cell Volume: 4965.051914669649 Current Relaxation Volume: 1.7719070853681842 Current Cell: [[ 1.70598261e+01 0.00000000e+00 0.00000000e+00] [-8.02814628e-07 1.70598257e+01 0.00000000e+00] [-6.83264989e-07 -1.36454087e-06 1.70598262e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:13 -1732.482250* 0.0014 FIRE: 1 15:58:14 -1732.482251* 0.0014 FIRE: 2 15:58:14 -1732.482252* 0.0013 FIRE: 3 15:58:14 -1732.482255* 0.0012 FIRE: 4 15:58:14 -1732.482257* 0.0011 FIRE: 5 15:58:14 -1732.482260* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845650 Iterations: 149 Function evaluations: 331 Current VFE: 0.8456501748573828 Energy of Supercell: -1737.3495522995493 Unrelaxed Cell Volume: 4966.823821755017 Current Relaxed Cell Volume: 4965.040361495285 Current Relaxation Volume: 1.7834602597322373 Current Cell: [[ 1.70598128e+01 0.00000000e+00 0.00000000e+00] [-8.08961005e-07 1.70598123e+01 0.00000000e+00] [-7.01853782e-07 -1.35833584e-06 1.70598132e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:16 -1732.482260* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845650 Iterations: 118 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:18 -1732.482260* 0.0010 FIRE: 1 15:58:18 -1732.482260* 0.0010 FIRE: 2 15:58:18 -1732.482261* 0.0009 FIRE: 3 15:58:18 -1732.482262* 0.0009 FIRE: 4 15:58:18 -1732.482263* 0.0008 FIRE: 5 15:58:18 -1732.482264* 0.0007 FIRE: 6 15:58:18 -1732.482265* 0.0006 FIRE: 7 15:58:18 -1732.482266* 0.0004 FIRE: 8 15:58:18 -1732.482267* 0.0003 FIRE: 9 15:58:18 -1732.482268* 0.0002 FIRE: 10 15:58:18 -1732.482268* 0.0001 FIRE: 11 15:58:18 -1732.482268* 0.0001 FIRE: 12 15:58:18 -1732.482268* 0.0001 FIRE: 13 15:58:18 -1732.482268* 0.0001 FIRE: 14 15:58:18 -1732.482268* 0.0001 FIRE: 15 15:58:19 -1732.482268* 0.0001 FIRE: 16 15:58:19 -1732.482268* 0.0001 FIRE: 17 15:58:19 -1732.482268* 0.0001 FIRE: 18 15:58:19 -1732.482268* 0.0001 FIRE: 19 15:58:19 -1732.482268* 0.0001 FIRE: 20 15:58:19 -1732.482268* 0.0001 Optimization terminated successfully. Current function value: 0.845641 Iterations: 224 Function evaluations: 493 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.8456413840428922 Vacancy Formation Energy (unrelaxed): 1.5300212955230563 Unrelaxed Cell Volume: 4966.823821755017 Relaxed Cell Volume: 4965.040361495285 Relaxation Volume: 1.7834602597322373 Relaxed Cell Vector: [17.05977635904312, -7.924308090518347e-07, 17.059776128752805, -7.168561796167523e-07, -1.3802324585045861e-06, 17.05977694050349] Unrelaxed Cell Vector: [17.06185519695282, 0.0, 17.06185519695282, 0.0, 0.0, 17.06185519695282] Relaxed Cell: [[ 1.70597764e+01 0.00000000e+00 0.00000000e+00] [-7.92430809e-07 1.70597761e+01 0.00000000e+00] [-7.16856180e-07 -1.38023246e-06 1.70597769e+01]] Unrelaxed Cell: [[17.0618552 0. 0. ] [ 0. 17.0618552 0. ] [ 0. 0. 17.0618552]] Supercell Size: 7 Unrelaxed Cell: [[19.90549773 0. 0. ] [ 0. 19.90549773 0. ] [ 0. 0. 19.90549773]] Unrelaxed Cell Vector: [19.90549772977829, 0.0, 19.90549772977829, 0.0, 0.0, 19.90549772977829] Unrelaxed Cell Energy: -2758.8467427716114 Energy of Unrelaxed Cell With Vacancy: -2758.8467427716114 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:22 -2753.295079* 0.9200 FIRE: 1 15:58:22 -2753.396655* 0.8394 FIRE: 2 15:58:22 -2753.566413* 0.6881 FIRE: 3 15:58:22 -2753.749849* 0.4836 FIRE: 4 15:58:22 -2753.889600* 0.2551 FIRE: 5 15:58:22 -2753.943510* 0.1067 FIRE: 6 15:58:22 -2753.909720* 0.3459 FIRE: 7 15:58:22 -2753.912927* 0.3354 FIRE: 8 15:58:23 -2753.918989* 0.3147 FIRE: 9 15:58:23 -2753.927247* 0.2849 FIRE: 10 15:58:23 -2753.936817* 0.2470 FIRE: 11 15:58:23 -2753.946701* 0.2025 FIRE: 12 15:58:23 -2753.955906* 0.1533 FIRE: 13 15:58:23 -2753.963563* 0.1013 FIRE: 14 15:58:23 -2753.969460* 0.0431 FIRE: 15 15:58:23 -2753.972429* 0.0239 FIRE: 16 15:58:23 -2753.972045* 0.0738 FIRE: 17 15:58:23 -2753.972127* 0.0729 FIRE: 18 15:58:23 -2753.972288* 0.0713 FIRE: 19 15:58:23 -2753.972523* 0.0687 FIRE: 20 15:58:23 -2753.972824* 0.0654 FIRE: 21 15:58:23 -2753.973179* 0.0613 FIRE: 22 15:58:23 -2753.973577* 0.0566 FIRE: 23 15:58:23 -2753.974004* 0.0511 FIRE: 24 15:58:23 -2753.974493* 0.0444 FIRE: 25 15:58:23 -2753.975033* 0.0363 FIRE: 26 15:58:23 -2753.975603* 0.0267 FIRE: 27 15:58:23 -2753.976169* 0.0209 FIRE: 28 15:58:23 -2753.976694* 0.0178 FIRE: 29 15:58:23 -2753.977145* 0.0156 FIRE: 30 15:58:23 -2753.977513* 0.0213 FIRE: 31 15:58:23 -2753.977830* 0.0310 FIRE: 32 15:58:23 -2753.978150* 0.0369 FIRE: 33 15:58:23 -2753.978519* 0.0377 FIRE: 34 15:58:23 -2753.978924* 0.0325 FIRE: 35 15:58:23 -2753.979254* 0.0207 FIRE: 36 15:58:23 -2753.979325* 0.0075 FIRE: 37 15:58:23 -2753.979331* 0.0074 FIRE: 38 15:58:23 -2753.979343* 0.0071 FIRE: 39 15:58:23 -2753.979360* 0.0066 FIRE: 40 15:58:23 -2753.979380* 0.0061 FIRE: 41 15:58:23 -2753.979403* 0.0054 FIRE: 42 15:58:23 -2753.979427* 0.0047 FIRE: 43 15:58:23 -2753.979451* 0.0039 FIRE: 44 15:58:23 -2753.979476* 0.0029 FIRE: 45 15:58:23 -2753.979501* 0.0022 FIRE: 46 15:58:23 -2753.979523* 0.0017 FIRE: 47 15:58:23 -2753.979540* 0.0013 FIRE: 48 15:58:23 -2753.979549* 0.0013 FIRE: 49 15:58:23 -2753.979549* 0.0015 FIRE: 50 15:58:23 -2753.979550* 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: 0.845328 Iterations: 392 Function evaluations: 708 Current VFE: 0.8453277367743794 Energy of Supercell: -2758.8467427716114 Unrelaxed Cell Volume: 7887.132272509126 Current Relaxed Cell Volume: 7885.346874796849 Current Relaxation Volume: 1.7853977122767901 Current Cell: [[ 1.99039957e+01 0.00000000e+00 0.00000000e+00] [ 1.04466275e-06 1.99039952e+01 0.00000000e+00] [-2.02364403e-07 3.96045925e-07 1.99039959e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:31 -2753.979773* 0.0014 FIRE: 1 15:58:31 -2753.979773* 0.0013 FIRE: 2 15:58:31 -2753.979775* 0.0011 FIRE: 3 15:58:31 -2753.979776* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845324 Iterations: 128 Function evaluations: 300 Current VFE: 0.8453241294996587 Energy of Supercell: -2758.8467427716114 Unrelaxed Cell Volume: 7887.132272509126 Current Relaxed Cell Volume: 7885.345295680939 Current Relaxation Volume: 1.7869768281871075 Current Cell: [[ 1.99039946e+01 0.00000000e+00 0.00000000e+00] [ 1.02137531e-06 1.99039940e+01 0.00000000e+00] [-2.07271134e-07 4.03450169e-07 1.99039943e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:35 -2753.979776* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.845324 Iterations: 129 Function evaluations: 306 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:58:38 -2753.979776* 0.0008 FIRE: 1 15:58:38 -2753.979777* 0.0008 FIRE: 2 15:58:38 -2753.979777* 0.0007 FIRE: 3 15:58:38 -2753.979778* 0.0006 FIRE: 4 15:58:38 -2753.979779* 0.0006 FIRE: 5 15:58:38 -2753.979780* 0.0005 FIRE: 6 15:58:38 -2753.979781* 0.0004 FIRE: 7 15:58:38 -2753.979782* 0.0003 FIRE: 8 15:58:38 -2753.979782* 0.0003 FIRE: 9 15:58:38 -2753.979783* 0.0003 FIRE: 10 15:58:38 -2753.979783* 0.0003 FIRE: 11 15:58:38 -2753.979783* 0.0003 FIRE: 12 15:58:38 -2753.979783* 0.0003 FIRE: 13 15:58:38 -2753.979783* 0.0003 FIRE: 14 15:58:38 -2753.979783* 0.0003 FIRE: 15 15:58:38 -2753.979783* 0.0002 FIRE: 16 15:58:38 -2753.979783* 0.0002 FIRE: 17 15:58:38 -2753.979783* 0.0002 FIRE: 18 15:58:38 -2753.979783* 0.0002 FIRE: 19 15:58:38 -2753.979783* 0.0001 FIRE: 20 15:58:38 -2753.979783* 0.0001 Optimization terminated successfully. Current function value: 0.845317 Iterations: 188 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.8453168164496674 Vacancy Formation Energy (unrelaxed): 1.5300212955412462 Unrelaxed Cell Volume: 7887.132272509126 Relaxed Cell Volume: 7885.345295680939 Relaxation Volume: 1.7869768281871075 Relaxed Cell Vector: [19.90397793804764, 1.0257731991078903e-06, 19.903978513494984, -2.100325255607463e-07, 4.06263256546826e-07, 19.903977586088637] Unrelaxed Cell Vector: [19.90549772977829, 0.0, 19.90549772977829, 0.0, 0.0, 19.90549772977829] Relaxed Cell: [[ 1.99039779e+01 0.00000000e+00 0.00000000e+00] [ 1.02577320e-06 1.99039785e+01 0.00000000e+00] [-2.10032526e-07 4.06263257e-07 1.99039776e+01]] Unrelaxed Cell: [[19.90549773 0. 0. ] [ 0. 19.90549773 0. ] [ 0. 0. 19.90549773]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.5300212955494317, 1.5300212955230563, 1.5300212955412462] Formation Energy By Size: [0.8455360755316406, 0.8456413840428922, 0.8453168164496674] Relaxation Volume By Size: [1.7966576139765493, 1.7834602597322373, 1.7869768281871075] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5300213 1.5300213] Fitting Results: (array([1.53002130e+00, 7.82565483e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.84553608 0.84564138] Fitting Results: (array([ 0.84578604, -0.03124538]), 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: [1.79665761 1.78346026] Fitting Results: (array([1.76533203, 3.91569851]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.5300213 1.5300213] Fitting Results: (array([ 1.53002130e+00, -1.06114056e-08]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.84564138 0.84531682] Fitting Results: (array([0.8447648 , 0.18934302]), 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: [1.78346026 1.78697683] Fitting Results: (array([ 1.79295776, -2.05146082]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.5300213 1.5300213 1.5300213] Fitting Results: (array([1.53002130e+00, 2.47413293e-09]), array([2.82597648e-22]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.84553608 0.84564138 0.84531682] Fitting Results: (array([0.84532822, 0.03278349]), array([4.0452196e-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: [1.79665761 1.78346026 1.78697683] Fitting Results: (array([1.77771658, 2.18364702]), array([2.96013836e-05]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.5300213 1.5300213 1.5300213] Fitting Results: (array([ 1.53002130e+00, -1.09495456e-07, 4.77327909e-07]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.84553608 0.84564138 0.84531682] Fitting Results: (array([ 0.84369414, 1.37241965, -5.71088753]), 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: [1.79665761 1.78346026 1.78697683] Fitting Results: (array([ 1.82192023, -34.05498671, 154.4857983 ]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.5300213 1.5300213 1.5300213] Fitting Results: (array([ 1.53002130e+00, -5.57196378e-08, 1.11897900e-06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.84553608 0.84564138 0.84531682] Fitting Results: (array([ 0.84398792, 0.7290304 , -13.3877846 ]), 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: [1.79665761 1.78346026 1.78697683] Fitting Results: (array([ 1.81397302, -16.65059871, 362.15432009]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.5300213 1.5300213 1.5300213] Fitting Results: (array([ 1.53002130e+00, -3.79708971e-08, 3.62613142e-06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.84553608 0.84564138 0.84531682] Fitting Results: (array([ 0.84417922, 0.51667939, -43.38407275]), 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: [1.79665761 1.78346026 1.78697683] Fitting Results: (array([ 1.80879821, -10.90627007, 1173.58695508]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.5300212954868264, 1.5300212955721832], [1.5300212955250918], [1.530021295661671], [1.530021295637116], [1.5300212956211274]] Formation Energy Fits By Size: [[0.8457860385913147, 0.8447647959761512], [0.845328218006726], [0.8436941383957374], [0.8439879234430095], [0.8441792210821354]] Relaxation Volume Fits By Size: [[1.7653320258801606, 1.7929577635119263], [1.7777165769794627], [1.8219202303839381], [1.8139730212530507], [1.8087982094017006]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.5300212955721832 "source-unit" "eV" "source-std-uncert-value" 7.313049991900701e-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" 2.84364253282547 "source-unit" "angstrom" } "host-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-c" { "source-value" 2.84364253282547 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.021642482175027 "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" 2.84364253282547 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.84364253282547 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.8447647959761512 "source-unit" "eV" "source-std-uncert-value" 0.0010706825557548396 } "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" 2.84364253282547 "source-unit" "angstrom" } "host-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-c" { "source-value" 2.84364253282547 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.021642482175027 "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" 2.84364253282547 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.84364253282547 "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" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.7929577635119263 "source-unit" "angstrom^3" "source-std-uncert-value" 0.03483316625606187 } "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" 2.84364253282547 "source-unit" "angstrom" } "host-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-c" { "source-value" 2.84364253282547 "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" [ "Fe" ] } } ]