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 Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 [2.859877958893776] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.29938979 0. 0. ] [ 0. 14.29938979 0. ] [ 0. 0. 14.29938979]] Unrelaxed Cell Vector: [14.29938979446888, 0.0, 14.29938979446888, 0.0, 0.0, 14.29938979446888] Unrelaxed Cell Energy: -1087.1678754855336 Energy of Unrelaxed Cell With Vacancy: -1087.1678754855336 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:06:41 -1080.946897* 0.4425 FIRE: 1 16:06:41 -1080.963445* 0.4025 FIRE: 2 16:06:42 -1080.991747* 0.3264 FIRE: 3 16:06:42 -1081.024121* 0.2222 FIRE: 4 16:06:42 -1081.053145* 0.1746 FIRE: 5 16:06:42 -1081.074782* 0.1420 FIRE: 6 16:06:42 -1081.089410* 0.1001 FIRE: 7 16:06:42 -1081.099295* 0.1466 FIRE: 8 16:06:42 -1081.105734* 0.1489 FIRE: 9 16:06:42 -1081.106023* 0.1053 FIRE: 10 16:06:42 -1081.106625* 0.1024 FIRE: 11 16:06:42 -1081.107766* 0.0968 FIRE: 12 16:06:42 -1081.109326* 0.0885 FIRE: 13 16:06:42 -1081.111147* 0.0779 FIRE: 14 16:06:42 -1081.113046* 0.0652 FIRE: 15 16:06:42 -1081.114845* 0.0509 FIRE: 16 16:06:42 -1081.116387* 0.0356 FIRE: 17 16:06:42 -1081.117654* 0.0221 FIRE: 18 16:06:42 -1081.118441* 0.0129 FIRE: 19 16:06:42 -1081.118619* 0.0173 FIRE: 20 16:06:42 -1081.118634* 0.0170 FIRE: 21 16:06:42 -1081.118661* 0.0164 FIRE: 22 16:06:42 -1081.118700* 0.0155 FIRE: 23 16:06:42 -1081.118748* 0.0144 FIRE: 24 16:06:42 -1081.118803* 0.0130 FIRE: 25 16:06:42 -1081.118860* 0.0113 FIRE: 26 16:06:42 -1081.118916* 0.0095 FIRE: 27 16:06:42 -1081.118973* 0.0072 FIRE: 28 16:06:42 -1081.119026* 0.0047 FIRE: 29 16:06:42 -1081.119067* 0.0041 FIRE: 30 16:06:42 -1081.119091* 0.0041 FIRE: 31 16:06:42 -1081.119094* 0.0049 FIRE: 32 16:06:42 -1081.119094* 0.0049 FIRE: 33 16:06:42 -1081.119095* 0.0048 FIRE: 34 16:06:42 -1081.119097* 0.0047 FIRE: 35 16:06:42 -1081.119099* 0.0045 FIRE: 36 16:06:42 -1081.119101* 0.0043 FIRE: 37 16:06:42 -1081.119104* 0.0040 FIRE: 38 16:06:42 -1081.119107* 0.0037 FIRE: 39 16:06:42 -1081.119110* 0.0034 FIRE: 40 16:06:42 -1081.119113* 0.0030 FIRE: 41 16:06:42 -1081.119117* 0.0024 FIRE: 42 16:06:42 -1081.119119* 0.0018 FIRE: 43 16:06:42 -1081.119122* 0.0011 FIRE: 44 16:06:42 -1081.119123* 0.0011 FIRE: 45 16:06:42 -1081.119124* 0.0013 FIRE: 46 16:06:42 -1081.119125* 0.0013 FIRE: 47 16:06:42 -1081.119126* 0.0016 FIRE: 48 16:06:42 -1081.119127* 0.0019 FIRE: 49 16:06:42 -1081.119128* 0.0019 FIRE: 50 16:06:42 -1081.119128* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697052 Iterations: 571 Function evaluations: 968 Current VFE: 1.6970515703774254 Energy of Supercell: -1087.1678754855336 Unrelaxed Cell Volume: 2923.8326731864436 Current Relaxed Cell Volume: 2919.75301630721 Current Relaxation Volume: 4.079656879233426 Current Cell: [[ 1.42927360e+01 0.00000000e+00 0.00000000e+00] [-2.15395367e-08 1.42927364e+01 0.00000000e+00] [ 1.74133076e-07 1.29693726e-07 1.42927356e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:15 -1081.122152* 0.0039 FIRE: 1 16:07:15 -1081.122154* 0.0036 FIRE: 2 16:07:15 -1081.122156* 0.0031 FIRE: 3 16:07:15 -1081.122159* 0.0024 FIRE: 4 16:07:15 -1081.122161* 0.0016 FIRE: 5 16:07:15 -1081.122163* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697041 Iterations: 148 Function evaluations: 331 Current VFE: 1.6970411834113293 Energy of Supercell: -1087.1678754855336 Unrelaxed Cell Volume: 2923.8326731864436 Current Relaxed Cell Volume: 2919.743228423756 Current Relaxation Volume: 4.089444762687435 Current Cell: [[ 1.42927205e+01 0.00000000e+00 0.00000000e+00] [-2.15363710e-08 1.42927196e+01 0.00000000e+00] [ 1.72248895e-07 1.33659356e-07 1.42927200e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:31 -1081.122163* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697041 Iterations: 119 Function evaluations: 292 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:07:45 -1081.122163* 0.0008 FIRE: 1 16:07:45 -1081.122163* 0.0008 FIRE: 2 16:07:45 -1081.122163* 0.0007 FIRE: 3 16:07:45 -1081.122164* 0.0007 FIRE: 4 16:07:45 -1081.122164* 0.0007 FIRE: 5 16:07:45 -1081.122165* 0.0006 FIRE: 6 16:07:45 -1081.122165* 0.0005 FIRE: 7 16:07:45 -1081.122165* 0.0003 FIRE: 8 16:07:45 -1081.122165* 0.0001 FIRE: 9 16:07:45 -1081.122165* 0.0002 FIRE: 10 16:07:45 -1081.122165* 0.0002 FIRE: 11 16:07:45 -1081.122165* 0.0002 FIRE: 12 16:07:45 -1081.122165* 0.0001 FIRE: 13 16:07:45 -1081.122165* 0.0001 FIRE: 14 16:07:46 -1081.122165* 0.0001 FIRE: 15 16:07:46 -1081.122165* 0.0001 FIRE: 16 16:07:46 -1081.122165* 0.0001 FIRE: 17 16:07:46 -1081.122165* 0.0001 FIRE: 18 16:07:46 -1081.122165* 0.0001 FIRE: 19 16:07:46 -1081.122165* 0.0000 FIRE: 20 16:07:46 -1081.122165* 0.0000 Optimization terminated successfully. Current function value: 1.697039 Iterations: 174 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.6970385003835418 Vacancy Formation Energy (unrelaxed): 1.8723066769844081 Unrelaxed Cell Volume: 2923.8326731864436 Relaxed Cell Volume: 2919.743228423756 Relaxation Volume: 4.089444762687435 Relaxed Cell Vector: [14.292712366898508, -2.1701850431318623e-08, 14.292712330472394, 1.767716914772857e-07, 1.3205154340257746e-07, 14.292713353180137] Unrelaxed Cell Vector: [14.29938979446888, 0.0, 14.29938979446888, 0.0, 0.0, 14.29938979446888] Relaxed Cell: [[ 1.42927124e+01 0.00000000e+00 0.00000000e+00] [-2.17018504e-08 1.42927123e+01 0.00000000e+00] [ 1.76771691e-07 1.32051543e-07 1.42927134e+01]] Unrelaxed Cell: [[14.29938979 0. 0. ] [ 0. 14.29938979 0. ] [ 0. 0. 14.29938979]] Supercell Size: 6 Unrelaxed Cell: [[17.15926775 0. 0. ] [ 0. 17.15926775 0. ] [ 0. 0. 17.15926775]] Unrelaxed Cell Vector: [17.159267753362656, 0.0, 17.159267753362656, 0.0, 0.0, 17.159267753362656] Unrelaxed Cell Energy: -1878.6260888388567 Energy of Unrelaxed Cell With Vacancy: -1878.6260888388567 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:02 -1872.405111* 0.4425 FIRE: 1 16:08:02 -1872.421658* 0.4025 FIRE: 2 16:08:02 -1872.449961* 0.3264 FIRE: 3 16:08:02 -1872.482336* 0.2222 FIRE: 4 16:08:02 -1872.511363* 0.1746 FIRE: 5 16:08:02 -1872.533006* 0.1420 FIRE: 6 16:08:02 -1872.547644* 0.1001 FIRE: 7 16:08:02 -1872.557545* 0.1467 FIRE: 8 16:08:02 -1872.564020* 0.1490 FIRE: 9 16:08:02 -1872.564395* 0.1055 FIRE: 10 16:08:02 -1872.565005* 0.1026 FIRE: 11 16:08:02 -1872.566160* 0.0969 FIRE: 12 16:08:02 -1872.567743* 0.0886 FIRE: 13 16:08:02 -1872.569594* 0.0780 FIRE: 14 16:08:03 -1872.571531* 0.0653 FIRE: 15 16:08:03 -1872.573378* 0.0511 FIRE: 16 16:08:03 -1872.574979* 0.0357 FIRE: 17 16:08:03 -1872.576331* 0.0220 FIRE: 18 16:08:03 -1872.577243* 0.0128 FIRE: 19 16:08:03 -1872.577601* 0.0170 FIRE: 20 16:08:03 -1872.577620* 0.0167 FIRE: 21 16:08:03 -1872.577655* 0.0161 FIRE: 22 16:08:03 -1872.577706* 0.0152 FIRE: 23 16:08:03 -1872.577770* 0.0141 FIRE: 24 16:08:03 -1872.577843* 0.0127 FIRE: 25 16:08:03 -1872.577921* 0.0110 FIRE: 26 16:08:03 -1872.578000* 0.0094 FIRE: 27 16:08:03 -1872.578084* 0.0078 FIRE: 28 16:08:03 -1872.578167* 0.0060 FIRE: 29 16:08:03 -1872.578243* 0.0039 FIRE: 30 16:08:03 -1872.578304* 0.0037 FIRE: 31 16:08:03 -1872.578346* 0.0050 FIRE: 32 16:08:03 -1872.578370* 0.0076 FIRE: 33 16:08:03 -1872.578385* 0.0093 FIRE: 34 16:08:03 -1872.578400* 0.0098 FIRE: 35 16:08:04 -1872.578422* 0.0088 FIRE: 36 16:08:04 -1872.578448* 0.0061 FIRE: 37 16:08:04 -1872.578465* 0.0025 FIRE: 38 16:08:04 -1872.578468* 0.0024 FIRE: 39 16:08:04 -1872.578473* 0.0023 FIRE: 40 16:08:04 -1872.578480* 0.0021 FIRE: 41 16:08:04 -1872.578488* 0.0018 FIRE: 42 16:08:04 -1872.578496* 0.0017 FIRE: 43 16:08:04 -1872.578505* 0.0015 FIRE: 44 16:08:04 -1872.578512* 0.0014 FIRE: 45 16:08:04 -1872.578519* 0.0012 FIRE: 46 16:08:04 -1872.578523* 0.0011 FIRE: 47 16:08:04 -1872.578526* 0.0013 FIRE: 48 16:08:04 -1872.578527* 0.0014 FIRE: 49 16:08:04 -1872.578527* 0.0014 FIRE: 50 16:08:04 -1872.578527* 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: 1.697132 Iterations: 361 Function evaluations: 660 Current VFE: 1.6971323380707872 Energy of Supercell: -1878.6260888388567 Unrelaxed Cell Volume: 5052.3828592661785 Current Relaxed Cell Volume: 5048.299232587895 Current Relaxation Volume: 4.083626678283508 Current Cell: [[ 1.71546430e+01 0.00000000e+00 0.00000000e+00] [-1.06697947e-05 1.71546433e+01 0.00000000e+00] [ 4.19529314e-06 -8.65000932e-06 1.71546441e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:35 -1872.580285* 0.0028 FIRE: 1 16:08:35 -1872.580286* 0.0026 FIRE: 2 16:08:36 -1872.580288* 0.0022 FIRE: 3 16:08:36 -1872.580290* 0.0017 FIRE: 4 16:08:36 -1872.580291* 0.0010 FIRE: 5 16:08:36 -1872.580292* 0.0005 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697125 Iterations: 140 Function evaluations: 327 Current VFE: 1.697125174617895 Energy of Supercell: -1878.6260888388567 Unrelaxed Cell Volume: 5052.3828592661785 Current Relaxed Cell Volume: 5048.2922727663745 Current Relaxation Volume: 4.090586499803976 Current Cell: [[ 1.71546352e+01 0.00000000e+00 0.00000000e+00] [-1.05289254e-05 1.71546358e+01 0.00000000e+00] [ 4.30947922e-06 -8.72889513e-06 1.71546357e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:08:58 -1872.580292* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697125 Iterations: 195 Function evaluations: 392 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:19 -1872.580292* 0.0005 FIRE: 1 16:09:19 -1872.580292* 0.0005 FIRE: 2 16:09:19 -1872.580292* 0.0004 FIRE: 3 16:09:19 -1872.580293* 0.0004 FIRE: 4 16:09:19 -1872.580293* 0.0004 FIRE: 5 16:09:19 -1872.580293* 0.0003 FIRE: 6 16:09:19 -1872.580293* 0.0003 FIRE: 7 16:09:19 -1872.580293* 0.0002 FIRE: 8 16:09:19 -1872.580293* 0.0001 FIRE: 9 16:09:19 -1872.580293* 0.0001 FIRE: 10 16:09:19 -1872.580293* 0.0001 FIRE: 11 16:09:19 -1872.580293* 0.0001 FIRE: 12 16:09:19 -1872.580293* 0.0001 FIRE: 13 16:09:19 -1872.580293* 0.0001 FIRE: 14 16:09:19 -1872.580293* 0.0001 FIRE: 15 16:09:20 -1872.580293* 0.0001 FIRE: 16 16:09:20 -1872.580293* 0.0001 FIRE: 17 16:09:20 -1872.580293* 0.0001 FIRE: 18 16:09:20 -1872.580293* 0.0000 FIRE: 19 16:09:20 -1872.580293* 0.0000 FIRE: 20 16:09:20 -1872.580293* 0.0000 Optimization terminated successfully. Current function value: 1.697124 Iterations: 233 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.697124261236013 Vacancy Formation Energy (unrelaxed): 1.8723066769871366 Unrelaxed Cell Volume: 5052.3828592661785 Relaxed Cell Volume: 5048.2922727663745 Relaxation Volume: 4.090586499803976 Relaxed Cell Vector: [17.154633140826135, -2.5351541367362465e-07, 17.15463341241338, 7.568555543256412e-06, -4.170913848616536e-06, 17.1546333845955] Unrelaxed Cell Vector: [17.159267753362656, 0.0, 17.159267753362656, 0.0, 0.0, 17.159267753362656] Relaxed Cell: [[ 1.71546331e+01 0.00000000e+00 0.00000000e+00] [-2.53515414e-07 1.71546334e+01 0.00000000e+00] [ 7.56855554e-06 -4.17091385e-06 1.71546334e+01]] Unrelaxed Cell: [[17.15926775 0. 0. ] [ 0. 17.15926775 0. ] [ 0. 0. 17.15926775]] Supercell Size: 7 Unrelaxed Cell: [[20.01914571 0. 0. ] [ 0. 20.01914571 0. ] [ 0. 0. 20.01914571]] Unrelaxed Cell Vector: [20.01914571225643, 0.0, 20.01914571225643, 0.0, 0.0, 20.01914571225643] Unrelaxed Cell Energy: -2983.188650332615 Energy of Unrelaxed Cell With Vacancy: -2983.188650332615 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:09:45 -2976.967672* 0.4425 FIRE: 1 16:09:45 -2976.984220* 0.4025 FIRE: 2 16:09:45 -2977.012523* 0.3264 FIRE: 3 16:09:45 -2977.044898* 0.2222 FIRE: 4 16:09:46 -2977.073925* 0.1746 FIRE: 5 16:09:46 -2977.095569* 0.1420 FIRE: 6 16:09:46 -2977.110209* 0.1001 FIRE: 7 16:09:46 -2977.120113* 0.1467 FIRE: 8 16:09:46 -2977.126595* 0.1490 FIRE: 9 16:09:46 -2977.126982* 0.1055 FIRE: 10 16:09:46 -2977.127593* 0.1026 FIRE: 11 16:09:46 -2977.128750* 0.0970 FIRE: 12 16:09:46 -2977.130336* 0.0887 FIRE: 13 16:09:46 -2977.132190* 0.0780 FIRE: 14 16:09:46 -2977.134134* 0.0654 FIRE: 15 16:09:46 -2977.135988* 0.0511 FIRE: 16 16:09:46 -2977.137600* 0.0358 FIRE: 17 16:09:47 -2977.138970* 0.0220 FIRE: 18 16:09:47 -2977.139908* 0.0129 FIRE: 19 16:09:47 -2977.140310* 0.0170 FIRE: 20 16:09:47 -2977.140225* 0.0302 FIRE: 21 16:09:47 -2977.140257* 0.0297 FIRE: 22 16:09:47 -2977.140321* 0.0286 FIRE: 23 16:09:47 -2977.140411* 0.0270 FIRE: 24 16:09:47 -2977.140522* 0.0249 FIRE: 25 16:09:47 -2977.140646* 0.0224 FIRE: 26 16:09:47 -2977.140777* 0.0195 FIRE: 27 16:09:47 -2977.140907* 0.0163 FIRE: 28 16:09:47 -2977.141040* 0.0124 FIRE: 29 16:09:47 -2977.141164* 0.0079 FIRE: 30 16:09:48 -2977.141266* 0.0049 FIRE: 31 16:09:48 -2977.141333* 0.0035 FIRE: 32 16:09:48 -2977.141363* 0.0072 FIRE: 33 16:09:48 -2977.141366* 0.0110 FIRE: 34 16:09:48 -2977.141370* 0.0108 FIRE: 35 16:09:48 -2977.141377* 0.0105 FIRE: 36 16:09:48 -2977.141387* 0.0100 FIRE: 37 16:09:48 -2977.141400* 0.0094 FIRE: 38 16:09:48 -2977.141414* 0.0086 FIRE: 39 16:09:48 -2977.141430* 0.0077 FIRE: 40 16:09:48 -2977.141447* 0.0068 FIRE: 41 16:09:49 -2977.141465* 0.0056 FIRE: 42 16:09:49 -2977.141484* 0.0042 FIRE: 43 16:09:49 -2977.141503* 0.0026 FIRE: 44 16:09:49 -2977.141520* 0.0020 FIRE: 45 16:09:49 -2977.141534* 0.0016 FIRE: 46 16:09:49 -2977.141545* 0.0026 FIRE: 47 16:09:49 -2977.141555* 0.0039 FIRE: 48 16:09:49 -2977.141566* 0.0046 FIRE: 49 16:09:49 -2977.141580* 0.0046 FIRE: 50 16:09:49 -2977.141597* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697276 Iterations: 318 Function evaluations: 575 Current VFE: 1.6972757447911135 Energy of Supercell: -2983.188650332615 Unrelaxed Cell Volume: 8022.996855223609 Current Relaxed Cell Volume: 8018.917362996842 Current Relaxation Volume: 4.079492226766888 Current Cell: [[2.00157557e+01 0.00000000e+00 0.00000000e+00] [4.10351817e-05 2.00157505e+01 0.00000000e+00] [3.98558802e-05 3.76171556e-05 2.00157499e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:25 -2977.142703* 0.0031 FIRE: 1 16:10:25 -2977.142706* 0.0029 FIRE: 2 16:10:25 -2977.142712* 0.0024 FIRE: 3 16:10:25 -2977.142718* 0.0019 FIRE: 4 16:10:25 -2977.142723* 0.0013 FIRE: 5 16:10:25 -2977.142726* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697252 Iterations: 216 Function evaluations: 435 Current VFE: 1.6972523741092118 Energy of Supercell: -2983.188650332615 Unrelaxed Cell Volume: 8022.996855223609 Current Relaxed Cell Volume: 8018.911977142178 Current Relaxation Volume: 4.084878081430361 Current Cell: [[ 2.00157472e+01 0.00000000e+00 0.00000000e+00] [ 8.37668942e-07 2.00157481e+01 0.00000000e+00] [-6.28243714e-07 2.75806914e-07 2.00157475e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:59 -2977.142726* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.697252 Iterations: 124 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:19 -2977.142726* 0.0007 FIRE: 1 16:11:19 -2977.142727* 0.0007 FIRE: 2 16:11:19 -2977.142727* 0.0007 FIRE: 3 16:11:20 -2977.142728* 0.0006 FIRE: 4 16:11:20 -2977.142729* 0.0006 FIRE: 5 16:11:20 -2977.142731* 0.0005 FIRE: 6 16:11:20 -2977.142732* 0.0004 FIRE: 7 16:11:20 -2977.142733* 0.0003 FIRE: 8 16:11:20 -2977.142734* 0.0003 FIRE: 9 16:11:20 -2977.142735* 0.0002 FIRE: 10 16:11:20 -2977.142736* 0.0001 FIRE: 11 16:11:20 -2977.142736* 0.0002 FIRE: 12 16:11:20 -2977.142736* 0.0001 FIRE: 13 16:11:20 -2977.142736* 0.0001 FIRE: 14 16:11:21 -2977.142736* 0.0001 FIRE: 15 16:11:21 -2977.142736* 0.0001 FIRE: 16 16:11:21 -2977.142736* 0.0001 FIRE: 17 16:11:21 -2977.142736* 0.0001 FIRE: 18 16:11:21 -2977.142736* 0.0001 FIRE: 19 16:11:21 -2977.142736* 0.0001 FIRE: 20 16:11:21 -2977.142736* 0.0001 Optimization terminated successfully. Current function value: 1.697242 Iterations: 180 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.697242451909915 Vacancy Formation Energy (unrelaxed): 1.8723066770076002 Unrelaxed Cell Volume: 8022.996855223609 Relaxed Cell Volume: 8018.911977142178 Relaxation Volume: 4.084878081430361 Relaxed Cell Vector: [20.015741976192942, 8.434077289266161e-07, 20.015741647990726, -6.445277148590029e-07, 2.7446947690688684e-07, 20.01574177550674] Unrelaxed Cell Vector: [20.01914571225643, 0.0, 20.01914571225643, 0.0, 0.0, 20.01914571225643] Relaxed Cell: [[ 2.00157420e+01 0.00000000e+00 0.00000000e+00] [ 8.43407729e-07 2.00157416e+01 0.00000000e+00] [-6.44527715e-07 2.74469477e-07 2.00157418e+01]] Unrelaxed Cell: [[20.01914571 0. 0. ] [ 0. 20.01914571 0. ] [ 0. 0. 20.01914571]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.8723066769844081, 1.8723066769871366, 1.8723066770076002] Formation Energy By Size: [1.6970385003835418, 1.697124261236013, 1.697242451909915] Relaxation Volume By Size: [4.089444762687435, 4.090586499803976, 4.084878081430361] [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: [1.87230668 1.87230668] Fitting Results: (array([ 1.87230668e+00, -8.09650096e-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: [1.6970385 1.69712426] Fitting Results: (array([ 1.69724206, -0.02544553]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.08944476 4.0905865 ] Fitting Results: (array([ 4.09215482, -0.33875717]), 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: [1.87230668 1.87230668] Fitting Results: (array([ 1.87230668e+00, -1.19380602e-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: [1.69712426 1.69724245] Fitting Results: (array([ 1.69744347, -0.0689489 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.0905865 4.08487808] Fitting Results: (array([4.07516928, 3.33012048]), 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: [1.87230668 1.87230668 1.87230668] Fitting Results: (array([ 1.87230668e+00, -4.03971850e-09]), array([1.02951807e-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: [1.6970385 1.69712426 1.69724245] Fitting Results: (array([ 1.69733235, -0.03807299]), array([1.57334022e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [4.08944476 4.0905865 4.08487808] Fitting Results: (array([4.08454024, 0.72618591]), array([1.11903379e-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: [1.87230668 1.87230668 1.87230668] Fitting Results: (array([ 1.87230668e+00, -7.16219919e-08, 2.88104169e-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: [1.6970385 1.69712426 1.69724245] Fitting Results: (array([ 1.69765462, -0.30226954, 1.12627353]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [4.08944476 4.0905865 4.08487808] Fitting Results: (array([ 4.05736185, 23.00732602, -94.9848094 ]), 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: [1.87230668 1.87230668 1.87230668] Fitting Results: (array([ 1.87230668e+00, -3.91641427e-08, 6.75390040e-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: [1.6970385 1.69712426 1.69724245] Fitting Results: (array([ 1.69759668, -0.17538343, 2.64027393]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [4.08944476 4.0905865 4.08487808] Fitting Results: (array([ 4.06224815, 12.30632635, -222.66874655]), 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: [1.87230668 1.87230668 1.87230668] Fitting Results: (array([ 1.87230668e+00, -2.84514102e-08, 2.18864969e-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: [1.6970385 1.69712426 1.69724245] Fitting Results: (array([ 1.69755895, -0.13350459, 8.55599636]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [4.08944476 4.0905865 4.08487808] Fitting Results: (array([ 4.06542986, 8.77445503, -721.57398589]), 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: [[1.872306676990885, 1.8723066770424046], [1.8723066770139813], [1.8723066770964172], [1.8723066770815961], [1.8723066770719463]] Formation Energy Fits By Size: [[1.6972420646047925, 1.6974434691190714], [1.697332353759492], [1.6976546190130737], [1.6975966801512696], [1.6975589533589108]] Relaxation Volume Fits By Size: [[4.0921548200190045, 4.075169275377598], [4.084540241600686], [4.057361849543864], [4.062248150762915], [4.065429857578628]] [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" 1.8723066770424046 "source-unit" "eV" "source-std-uncert-value" 9.922199296999354e-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" 2.859877958893776 "source-unit" "angstrom" } "host-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "host-c" { "source-value" 2.859877958893776 "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" 4.348671501942444 "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" 2.859877958893776 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.859877958893776 "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" 1.6974434691190714 "source-unit" "eV" "source-std-uncert-value" 0.00021138289376404533 } "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" 2.859877958893776 "source-unit" "angstrom" } "host-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "host-c" { "source-value" 2.859877958893776 "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" 4.348671501942444 "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" 2.859877958893776 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.859877958893776 "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" 4.075169275377598 "source-unit" "angstrom^3" "source-std-uncert-value" 0.019113842052125827 } "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" 2.859877958893776 "source-unit" "angstrom" } "host-b" { "source-value" 2.859877958893776 "source-unit" "angstrom" } "host-c" { "source-value" 2.859877958893776 "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" ] } } ]