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: Cr bcc MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 [2.8809780031442638] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.40489002 0. 0. ] [ 0. 14.40489002 0. ] [ 0. 0. 14.40489002]] Unrelaxed Cell Vector: [14.40489001572132, 0.0, 14.40489001572132, 0.0, 0.0, 14.40489001572132] Unrelaxed Cell Energy: -1025.0000007537021 Energy of Unrelaxed Cell With Vacancy: -1025.0000007537021 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:50 -1018.726907* 0.4279 FIRE: 1 16:55:50 -1018.760386* 0.3888 FIRE: 2 16:55:50 -1018.815566* 0.3137 FIRE: 3 16:55:50 -1018.873340* 0.2097 FIRE: 4 16:55:50 -1018.914912* 0.1277 FIRE: 5 16:55:50 -1018.930319* 0.0902 FIRE: 6 16:55:50 -1018.930919* 0.0878 FIRE: 7 16:55:50 -1018.932052* 0.0830 FIRE: 8 16:55:50 -1018.933598* 0.0759 FIRE: 9 16:55:50 -1018.935394* 0.0669 FIRE: 10 16:55:50 -1018.937255* 0.0562 FIRE: 11 16:55:50 -1018.939003* 0.0441 FIRE: 12 16:55:50 -1018.940487* 0.0313 FIRE: 13 16:55:50 -1018.941705* 0.0214 FIRE: 14 16:55:50 -1018.942504* 0.0267 FIRE: 15 16:55:50 -1018.942856* 0.0311 FIRE: 16 16:55:50 -1018.942888* 0.0313 FIRE: 17 16:55:50 -1018.942931* 0.0308 FIRE: 18 16:55:50 -1018.943014* 0.0297 FIRE: 19 16:55:50 -1018.943131* 0.0281 FIRE: 20 16:55:50 -1018.943273* 0.0261 FIRE: 21 16:55:50 -1018.943432* 0.0236 FIRE: 22 16:55:50 -1018.943594* 0.0207 FIRE: 23 16:55:50 -1018.943750* 0.0174 FIRE: 24 16:55:50 -1018.943901* 0.0135 FIRE: 25 16:55:50 -1018.944029* 0.0090 FIRE: 26 16:55:50 -1018.944111* 0.0058 FIRE: 27 16:55:50 -1018.944127* 0.0051 FIRE: 28 16:55:50 -1018.944128* 0.0051 FIRE: 29 16:55:50 -1018.944129* 0.0050 FIRE: 30 16:55:50 -1018.944132* 0.0049 FIRE: 31 16:55:50 -1018.944135* 0.0047 FIRE: 32 16:55:50 -1018.944138* 0.0045 FIRE: 33 16:55:50 -1018.944142* 0.0043 FIRE: 34 16:55:50 -1018.944146* 0.0040 FIRE: 35 16:55:50 -1018.944152* 0.0037 FIRE: 36 16:55:50 -1018.944157* 0.0034 FIRE: 37 16:55:50 -1018.944164* 0.0031 FIRE: 38 16:55:50 -1018.944170* 0.0027 FIRE: 39 16:55:50 -1018.944177* 0.0022 FIRE: 40 16:55:50 -1018.944183* 0.0017 FIRE: 41 16:55:50 -1018.944188* 0.0017 FIRE: 42 16:55:50 -1018.944193* 0.0020 FIRE: 43 16:55:50 -1018.944197* 0.0021 FIRE: 44 16:55:50 -1018.944200* 0.0020 FIRE: 45 16:55:50 -1018.944202* 0.0019 FIRE: 46 16:55:50 -1018.944203* 0.0013 FIRE: 47 16:55:50 -1018.944203* 0.0013 FIRE: 48 16:55:50 -1018.944203* 0.0013 FIRE: 49 16:55:50 -1018.944204* 0.0012 FIRE: 50 16:55:50 -1018.944204* 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: 1.953823 Iterations: 504 Function evaluations: 862 Current VFE: 1.9538228476947097 Energy of Supercell: -1025.0000007537021 Unrelaxed Cell Volume: 2989.0270141062088 Current Relaxed Cell Volume: 2985.8667799563837 Current Relaxation Volume: 3.1602341498251008 Current Cell: [[ 1.43998115e+01 0.00000000e+00 0.00000000e+00] [ 1.48632886e-07 1.43998115e+01 0.00000000e+00] [ 3.94789552e-08 -4.47903796e-08 1.43998117e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:57 -1018.946178* 0.0027 FIRE: 1 16:55:57 -1018.946179* 0.0024 FIRE: 2 16:55:57 -1018.946180* 0.0019 FIRE: 3 16:55:57 -1018.946182* 0.0011 FIRE: 4 16:55:57 -1018.946183* 0.0006 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953818 Iterations: 150 Function evaluations: 329 Current VFE: 1.953818235349786 Energy of Supercell: -1025.0000007537021 Unrelaxed Cell Volume: 2989.0270141062088 Current Relaxed Cell Volume: 2985.8623899172308 Current Relaxation Volume: 3.164624188977996 Current Cell: [[ 1.43998045e+01 0.00000000e+00 0.00000000e+00] [ 1.49362184e-07 1.43998045e+01 0.00000000e+00] [ 4.06117886e-08 -4.59127349e-08 1.43998046e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:02 -1018.946183* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953818 Iterations: 123 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:05 -1018.946183* 0.0006 FIRE: 1 16:56:05 -1018.946183* 0.0005 FIRE: 2 16:56:05 -1018.946183* 0.0004 FIRE: 3 16:56:05 -1018.946183* 0.0003 FIRE: 4 16:56:05 -1018.946183* 0.0001 FIRE: 5 16:56:05 -1018.946183* 0.0001 FIRE: 6 16:56:05 -1018.946183* 0.0001 FIRE: 7 16:56:05 -1018.946183* 0.0001 FIRE: 8 16:56:05 -1018.946183* 0.0001 FIRE: 9 16:56:05 -1018.946183* 0.0001 FIRE: 10 16:56:05 -1018.946183* 0.0001 FIRE: 11 16:56:05 -1018.946183* 0.0001 FIRE: 12 16:56:05 -1018.946183* 0.0001 FIRE: 13 16:56:06 -1018.946183* 0.0000 FIRE: 14 16:56:06 -1018.946183* 0.0000 FIRE: 15 16:56:06 -1018.946183* 0.0000 FIRE: 16 16:56:06 -1018.946183* 0.0000 FIRE: 17 16:56:06 -1018.946183* 0.0000 FIRE: 18 16:56:06 -1018.946183* 0.0000 FIRE: 19 16:56:06 -1018.946183* 0.0000 FIRE: 20 16:56:06 -1018.946183* 0.0000 Optimization terminated successfully. Current function value: 1.953818 Iterations: 177 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.953817821295047 Vacancy Formation Energy (unrelaxed): 2.173093617311224 Unrelaxed Cell Volume: 2989.0270141062088 Relaxed Cell Volume: 2985.8623899172308 Relaxation Volume: 3.164624188977996 Relaxed Cell Vector: [14.399802357557505, 1.5334896388787225e-07, 14.399802236113283, 4.176473554599937e-08, -4.618640409030186e-08, 14.399802249234344] Unrelaxed Cell Vector: [14.40489001572132, 0.0, 14.40489001572132, 0.0, 0.0, 14.40489001572132] Relaxed Cell: [[ 1.43998024e+01 0.00000000e+00 0.00000000e+00] [ 1.53348964e-07 1.43998022e+01 0.00000000e+00] [ 4.17647355e-08 -4.61864041e-08 1.43998022e+01]] Unrelaxed Cell: [[14.40489002 0. 0. ] [ 0. 14.40489002 0. ] [ 0. 0. 14.40489002]] Supercell Size: 6 Unrelaxed Cell: [[17.28586802 0. 0. ] [ 0. 17.28586802 0. ] [ 0. 0. 17.28586802]] Unrelaxed Cell Vector: [17.28586801886558, 0.0, 17.28586801886558, 0.0, 0.0, 17.28586801886558] Unrelaxed Cell Energy: -1771.200001302338 Energy of Unrelaxed Cell With Vacancy: -1771.200001302338 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:11 -1764.926908* 0.4279 FIRE: 1 16:56:11 -1764.960385* 0.3888 FIRE: 2 16:56:11 -1765.015559* 0.3137 FIRE: 3 16:56:11 -1765.073321* 0.2097 FIRE: 4 16:56:11 -1765.114900* 0.1278 FIRE: 5 16:56:11 -1765.130386* 0.0900 FIRE: 6 16:56:11 -1765.124763* 0.1388 FIRE: 7 16:56:11 -1765.125881* 0.1345 FIRE: 8 16:56:11 -1765.127985* 0.1259 FIRE: 9 16:56:11 -1765.130826* 0.1135 FIRE: 10 16:56:11 -1765.134071* 0.0976 FIRE: 11 16:56:11 -1765.137345* 0.0788 FIRE: 12 16:56:11 -1765.140277* 0.0578 FIRE: 13 16:56:11 -1765.142553* 0.0354 FIRE: 14 16:56:11 -1765.144056* 0.0127 FIRE: 15 16:56:11 -1765.144441* 0.0154 FIRE: 16 16:56:11 -1765.144458* 0.0152 FIRE: 17 16:56:11 -1765.144489* 0.0148 FIRE: 18 16:56:11 -1765.144535* 0.0142 FIRE: 19 16:56:11 -1765.144593* 0.0135 FIRE: 20 16:56:11 -1765.144661* 0.0125 FIRE: 21 16:56:11 -1765.144737* 0.0115 FIRE: 22 16:56:11 -1765.144816* 0.0103 FIRE: 23 16:56:11 -1765.144906* 0.0088 FIRE: 24 16:56:12 -1765.145002* 0.0071 FIRE: 25 16:56:12 -1765.145099* 0.0056 FIRE: 26 16:56:12 -1765.145191* 0.0049 FIRE: 27 16:56:12 -1765.145269* 0.0042 FIRE: 28 16:56:12 -1765.145330* 0.0050 FIRE: 29 16:56:12 -1765.145373* 0.0069 FIRE: 30 16:56:12 -1765.145406* 0.0081 FIRE: 31 16:56:12 -1765.145439* 0.0082 FIRE: 32 16:56:12 -1765.145474* 0.0069 FIRE: 33 16:56:12 -1765.145504* 0.0046 FIRE: 34 16:56:12 -1765.145511* 0.0034 FIRE: 35 16:56:12 -1765.145513* 0.0033 FIRE: 36 16:56:12 -1765.145517* 0.0032 FIRE: 37 16:56:12 -1765.145522* 0.0030 FIRE: 38 16:56:12 -1765.145528* 0.0028 FIRE: 39 16:56:12 -1765.145535* 0.0026 FIRE: 40 16:56:12 -1765.145542* 0.0022 FIRE: 41 16:56:12 -1765.145549* 0.0019 FIRE: 42 16:56:12 -1765.145556* 0.0015 FIRE: 43 16:56:12 -1765.145562* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953294 Iterations: 467 Function evaluations: 820 Current VFE: 1.9532942888633897 Energy of Supercell: -1771.200001302338 Unrelaxed Cell Volume: 5165.038680375533 Current Relaxed Cell Volume: 5161.8778650342765 Current Relaxation Volume: 3.1608153412562388 Current Cell: [[ 1.72823414e+01 0.00000000e+00 0.00000000e+00] [-1.36840176e-07 1.72823417e+01 0.00000000e+00] [ 5.71821405e-07 -1.96296509e-06 1.72823405e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:28 -1765.146707* 0.0017 FIRE: 1 16:56:28 -1765.146708* 0.0016 FIRE: 2 16:56:29 -1765.146711* 0.0012 FIRE: 3 16:56:29 -1765.146713* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953288 Iterations: 127 Function evaluations: 300 Current VFE: 1.953287861542094 Energy of Supercell: -1771.200001302338 Unrelaxed Cell Volume: 5165.038680375533 Current Relaxed Cell Volume: 5161.876011864525 Current Relaxation Volume: 3.1626685110077233 Current Cell: [[ 1.72823391e+01 0.00000000e+00 0.00000000e+00] [-1.38149205e-07 1.72823391e+01 0.00000000e+00] [ 5.86295678e-07 -1.94341259e-06 1.72823392e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:34 -1765.146713* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953288 Iterations: 114 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:40 -1765.146713* 0.0008 FIRE: 1 16:56:40 -1765.146714* 0.0007 FIRE: 2 16:56:40 -1765.146715* 0.0006 FIRE: 3 16:56:40 -1765.146716* 0.0005 FIRE: 4 16:56:40 -1765.146718* 0.0004 FIRE: 5 16:56:40 -1765.146719* 0.0003 FIRE: 6 16:56:40 -1765.146719* 0.0003 FIRE: 7 16:56:40 -1765.146719* 0.0004 FIRE: 8 16:56:40 -1765.146719* 0.0004 FIRE: 9 16:56:40 -1765.146719* 0.0004 FIRE: 10 16:56:40 -1765.146719* 0.0004 FIRE: 11 16:56:40 -1765.146719* 0.0004 FIRE: 12 16:56:40 -1765.146719* 0.0003 FIRE: 13 16:56:40 -1765.146719* 0.0003 FIRE: 14 16:56:40 -1765.146719* 0.0002 FIRE: 15 16:56:40 -1765.146719* 0.0001 FIRE: 16 16:56:40 -1765.146719* 0.0001 FIRE: 17 16:56:40 -1765.146719* 0.0000 FIRE: 18 16:56:40 -1765.146719* 0.0001 FIRE: 19 16:56:40 -1765.146719* 0.0001 FIRE: 20 16:56:40 -1765.146719* 0.0001 Optimization terminated successfully. Current function value: 1.953282 Iterations: 188 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.9532819479341015 Vacancy Formation Energy (unrelaxed): 2.1730936173107693 Unrelaxed Cell Volume: 5165.038680375533 Relaxed Cell Volume: 5161.876011864525 Relaxation Volume: 3.1626685110077233 Relaxed Cell Vector: [17.28233761508388, -1.4239841870385718e-07, 17.282337258825656, 5.874333219907437e-07, -1.922570436069643e-06, 17.282337641055406] Unrelaxed Cell Vector: [17.28586801886558, 0.0, 17.28586801886558, 0.0, 0.0, 17.28586801886558] Relaxed Cell: [[ 1.72823376e+01 0.00000000e+00 0.00000000e+00] [-1.42398419e-07 1.72823373e+01 0.00000000e+00] [ 5.87433322e-07 -1.92257044e-06 1.72823376e+01]] Unrelaxed Cell: [[17.28586802 0. 0. ] [ 0. 17.28586802 0. ] [ 0. 0. 17.28586802]] Supercell Size: 7 Unrelaxed Cell: [[20.16684602 0. 0. ] [ 0. 20.16684602 0. ] [ 0. 0. 20.16684602]] Unrelaxed Cell Vector: [20.166846022009846, 0.0, 20.166846022009846, 0.0, 0.0, 20.166846022009846] Unrelaxed Cell Energy: -2812.60000206805 Energy of Unrelaxed Cell With Vacancy: -2812.60000206805 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:47 -2806.326908* 0.4279 FIRE: 1 16:56:47 -2806.360386* 0.3888 FIRE: 2 16:56:47 -2806.415562* 0.3137 FIRE: 3 16:56:48 -2806.473330* 0.2097 FIRE: 4 16:56:48 -2806.514912* 0.1278 FIRE: 5 16:56:48 -2806.530400* 0.0900 FIRE: 6 16:56:48 -2806.524795* 0.1389 FIRE: 7 16:56:48 -2806.525916* 0.1345 FIRE: 8 16:56:48 -2806.528027* 0.1260 FIRE: 9 16:56:48 -2806.530877* 0.1136 FIRE: 10 16:56:48 -2806.534134* 0.0976 FIRE: 11 16:56:48 -2806.537421* 0.0788 FIRE: 12 16:56:48 -2806.540369* 0.0578 FIRE: 13 16:56:48 -2806.542662* 0.0354 FIRE: 14 16:56:48 -2806.544186* 0.0128 FIRE: 15 16:56:48 -2806.544600* 0.0154 FIRE: 16 16:56:48 -2806.544617* 0.0152 FIRE: 17 16:56:48 -2806.544650* 0.0148 FIRE: 18 16:56:48 -2806.544698* 0.0142 FIRE: 19 16:56:48 -2806.544760* 0.0135 FIRE: 20 16:56:48 -2806.544831* 0.0125 FIRE: 21 16:56:48 -2806.544912* 0.0115 FIRE: 22 16:56:48 -2806.544997* 0.0103 FIRE: 23 16:56:48 -2806.545093* 0.0088 FIRE: 24 16:56:48 -2806.545199* 0.0071 FIRE: 25 16:56:48 -2806.545308* 0.0059 FIRE: 26 16:56:48 -2806.545415* 0.0052 FIRE: 27 16:56:48 -2806.545514* 0.0044 FIRE: 28 16:56:48 -2806.545599* 0.0051 FIRE: 29 16:56:48 -2806.545672* 0.0069 FIRE: 30 16:56:48 -2806.545739* 0.0081 FIRE: 31 16:56:48 -2806.545807* 0.0082 FIRE: 32 16:56:48 -2806.545880* 0.0071 FIRE: 33 16:56:48 -2806.545946* 0.0048 FIRE: 34 16:56:48 -2806.545977* 0.0020 FIRE: 35 16:56:48 -2806.545978* 0.0020 FIRE: 36 16:56:48 -2806.545981* 0.0018 FIRE: 37 16:56:48 -2806.545984* 0.0017 FIRE: 38 16:56:48 -2806.545989* 0.0015 FIRE: 39 16:56:48 -2806.545994* 0.0015 FIRE: 40 16:56:48 -2806.545999* 0.0014 FIRE: 41 16:56:48 -2806.546004* 0.0013 FIRE: 42 16:56:48 -2806.546009* 0.0012 FIRE: 43 16:56:48 -2806.546013* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953268 Iterations: 452 Function evaluations: 795 Current VFE: 1.9532680721622455 Energy of Supercell: -2812.60000206805 Unrelaxed Cell Volume: 8201.890126707443 Current Relaxed Cell Volume: 8198.73143835614 Current Relaxation Volume: 3.1586883513027715 Current Cell: [[ 2.01642567e+01 0.00000000e+00 0.00000000e+00] [-8.23771949e-08 2.01642569e+01 0.00000000e+00] [-1.58917935e-07 -6.17108114e-07 2.01642569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:09 -2806.546734* 0.0014 FIRE: 1 16:57:09 -2806.546735* 0.0013 FIRE: 2 16:57:09 -2806.546737* 0.0010 FIRE: 3 16:57:10 -2806.546739* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953263 Iterations: 135 Function evaluations: 316 Current VFE: 1.9532626941263516 Energy of Supercell: -2812.60000206805 Unrelaxed Cell Volume: 8201.890126707443 Current Relaxed Cell Volume: 8198.729920212601 Current Relaxation Volume: 3.1602064948419866 Current Cell: [[ 2.01642557e+01 0.00000000e+00 0.00000000e+00] [-8.27440567e-08 2.01642558e+01 0.00000000e+00] [-1.55291467e-07 -6.35016924e-07 2.01642553e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:15 -2806.546739* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953263 Iterations: 111 Function evaluations: 262 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:21 -2806.546739* 0.0007 FIRE: 1 16:57:21 -2806.546740* 0.0007 FIRE: 2 16:57:21 -2806.546741* 0.0006 FIRE: 3 16:57:21 -2806.546742* 0.0005 FIRE: 4 16:57:21 -2806.546744* 0.0004 FIRE: 5 16:57:21 -2806.546745* 0.0003 FIRE: 6 16:57:21 -2806.546746* 0.0002 FIRE: 7 16:57:21 -2806.546747* 0.0003 FIRE: 8 16:57:21 -2806.546747* 0.0003 FIRE: 9 16:57:21 -2806.546747* 0.0002 FIRE: 10 16:57:21 -2806.546747* 0.0002 FIRE: 11 16:57:21 -2806.546747* 0.0002 FIRE: 12 16:57:21 -2806.546747* 0.0002 FIRE: 13 16:57:21 -2806.546747* 0.0002 FIRE: 14 16:57:21 -2806.546747* 0.0001 FIRE: 15 16:57:21 -2806.546747* 0.0001 FIRE: 16 16:57:21 -2806.546747* 0.0001 FIRE: 17 16:57:21 -2806.546747* 0.0001 FIRE: 18 16:57:21 -2806.546747* 0.0001 FIRE: 19 16:57:21 -2806.546747* 0.0001 FIRE: 20 16:57:21 -2806.546747* 0.0001 Optimization terminated successfully. Current function value: 1.953255 Iterations: 177 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.953254816104618 Vacancy Formation Energy (unrelaxed): 2.1730936173121336 Unrelaxed Cell Volume: 8201.890126707443 Relaxed Cell Volume: 8198.729920212601 Relaxation Volume: 3.1602064948419866 Relaxed Cell Vector: [20.16425373019497, -8.545603589748743e-08, 20.164254641188094, -1.5964246384722502e-07, -6.248997236375449e-07, 20.16425410217761] Unrelaxed Cell Vector: [20.166846022009846, 0.0, 20.166846022009846, 0.0, 0.0, 20.166846022009846] Relaxed Cell: [[ 2.01642537e+01 0.00000000e+00 0.00000000e+00] [-8.54560359e-08 2.01642546e+01 0.00000000e+00] [-1.59642464e-07 -6.24899724e-07 2.01642541e+01]] Unrelaxed Cell: [[20.16684602 0. 0. ] [ 0. 20.16684602 0. ] [ 0. 0. 20.16684602]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.173093617311224, 2.1730936173107693, 2.1730936173121336] Formation Energy By Size: [1.953817821295047, 1.9532819479341015, 1.953254816104618] Relaxation Volume By Size: [3.164624188977996, 3.1626685110077233, 3.1602064948419866] [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: [2.17309362 2.17309362] Fitting Results: (array([2.17309362e+00, 1.34910627e-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: [1.95381782 1.95328195] Fitting Results: (array([1.95254586, 0.15899539]), 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: [3.16462419 3.16266851] Fitting Results: (array([3.15998214, 0.5802561 ]), 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: [2.17309362 2.17309362] Fitting Results: (array([ 2.17309362e+00, -7.96139359e-10]), 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: [1.95328195 1.95325482] Fitting Results: (array([1.95320867, 0.0158279 ]), 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: [3.16266851 3.16020649] Fitting Results: (array([3.15601913, 1.43626656]), 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: [2.17309362 2.17309362 2.17309362] Fitting Results: (array([ 2.17309362e+00, -1.35312009e-10]), array([7.20093973e-25]), 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: [1.95381782 1.95328195 1.95325482] Fitting Results: (array([1.952843 , 0.11743902]), array([1.70398433e-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: [3.16462419 3.16266851 3.16020649] Fitting Results: (array([3.15820553, 0.82872512]), array([6.09164925e-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: [2.17309362 2.17309362 2.17309362] Fitting Results: (array([ 2.17309362e+00, -5.78741932e-09, 2.40950118e-08]), 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: [1.95381782 1.95328195 1.95325482] Fitting Results: (array([ 1.95390355, -0.75201898, 3.70651152]), 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: [3.16462419 3.16266851 3.16020649] Fitting Results: (array([ 3.15186436, 6.02728744, -22.16154329]), 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: [2.17309362 2.17309362 2.17309362] Fitting Results: (array([ 2.17309362e+00, -3.07287248e-09, 5.64848855e-08]), 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: [1.95381782 1.95328195 1.95325482] Fitting Results: (array([ 1.95371288, -0.33444296, 8.68901333]), 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: [3.16462419 3.16266851 3.16020649] Fitting Results: (array([ 3.15300441, 3.53056539, -51.95233951]), 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: [2.17309362 2.17309362 2.17309362] Fitting Results: (array([ 2.17309362e+00, -2.17693467e-09, 1.83043308e-07]), 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: [1.95381782 1.95328195 1.95325482] Fitting Results: (array([ 1.95358872, -0.19662174, 28.15736863]), 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: [3.16462419 3.16266851 3.16020649] Fitting Results: (array([ 3.15374676, 2.70652079, -168.35526889]), 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: [[2.173093617310145, 2.173093617314455], [2.173093617312077], [2.1730936173189708], [2.1730936173177313], [2.1730936173169253]] Formation Energy Fits By Size: [[1.9525458581525834, 1.9532086706308505], [1.952842995377145], [1.9539035546806476], [1.9537128806993926], [1.9535887236573812]] Relaxation Volume Fits By Size: [[3.159982140169437, 3.1560191287648283], [3.158205531779765], [3.1518643587438677], [3.153004414471622], [3.153746759840169]] [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" 2.173093617314455 "source-unit" "eV" "source-std-uncert-value" 7.878021733632907e-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" 2.8809780031442638 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780031442638 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.1000000030147525 "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" 2.8809780031442638 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809780031442638 "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" [ "Cr" ] } } { "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" 1.9532086706308505 "source-unit" "eV" "source-std-uncert-value" 0.0006949287056158196 } "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" 2.8809780031442638 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780031442638 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.1000000030147525 "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" 2.8809780031442638 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809780031442638 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.1560191287648283 "source-unit" "angstrom^3" "source-std-uncert-value" 0.004501943172524012 } "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" 2.8809780031442638 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780031442638 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780031442638 "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" [ "Cr" ] } } ]