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_ChoiKimSeol_2017_CrMn__MO_671124822359_002 [2.8809780403971668] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.4048902 0. 0. ] [ 0. 14.4048902 0. ] [ 0. 0. 14.4048902]] Unrelaxed Cell Vector: [14.404890201985834, 0.0, 14.404890201985834, 0.0, 0.0, 14.404890201985834] Unrelaxed Cell Energy: -1025.0000007675426 Energy of Unrelaxed Cell With Vacancy: -1025.0000007675426 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:55:47 -1018.726907* 0.4279 FIRE: 1 16:55:47 -1018.760386* 0.3888 FIRE: 2 16:55:47 -1018.815566* 0.3137 FIRE: 3 16:55:47 -1018.873340* 0.2097 FIRE: 4 16:55:47 -1018.914911* 0.1277 FIRE: 5 16:55:47 -1018.930319* 0.0902 FIRE: 6 16:55:47 -1018.930919* 0.0878 FIRE: 7 16:55:47 -1018.932052* 0.0830 FIRE: 8 16:55:47 -1018.933598* 0.0759 FIRE: 9 16:55:47 -1018.935394* 0.0669 FIRE: 10 16:55:47 -1018.937255* 0.0562 FIRE: 11 16:55:47 -1018.939003* 0.0441 FIRE: 12 16:55:47 -1018.940487* 0.0313 FIRE: 13 16:55:47 -1018.941705* 0.0214 FIRE: 14 16:55:47 -1018.942504* 0.0267 FIRE: 15 16:55:47 -1018.942856* 0.0311 FIRE: 16 16:55:47 -1018.942888* 0.0313 FIRE: 17 16:55:47 -1018.942931* 0.0308 FIRE: 18 16:55:47 -1018.943014* 0.0297 FIRE: 19 16:55:47 -1018.943131* 0.0281 FIRE: 20 16:55:47 -1018.943273* 0.0261 FIRE: 21 16:55:47 -1018.943432* 0.0236 FIRE: 22 16:55:47 -1018.943594* 0.0207 FIRE: 23 16:55:47 -1018.943750* 0.0174 FIRE: 24 16:55:47 -1018.943901* 0.0135 FIRE: 25 16:55:47 -1018.944029* 0.0090 FIRE: 26 16:55:47 -1018.944111* 0.0058 FIRE: 27 16:55:47 -1018.944127* 0.0051 FIRE: 28 16:55:47 -1018.944128* 0.0051 FIRE: 29 16:55:47 -1018.944129* 0.0050 FIRE: 30 16:55:47 -1018.944132* 0.0049 FIRE: 31 16:55:47 -1018.944135* 0.0047 FIRE: 32 16:55:47 -1018.944138* 0.0045 FIRE: 33 16:55:47 -1018.944142* 0.0043 FIRE: 34 16:55:47 -1018.944146* 0.0040 FIRE: 35 16:55:47 -1018.944152* 0.0037 FIRE: 36 16:55:47 -1018.944157* 0.0034 FIRE: 37 16:55:47 -1018.944164* 0.0031 FIRE: 38 16:55:47 -1018.944170* 0.0027 FIRE: 39 16:55:47 -1018.944177* 0.0022 FIRE: 40 16:55:47 -1018.944183* 0.0017 FIRE: 41 16:55:47 -1018.944188* 0.0017 FIRE: 42 16:55:47 -1018.944193* 0.0020 FIRE: 43 16:55:47 -1018.944197* 0.0021 FIRE: 44 16:55:47 -1018.944200* 0.0020 FIRE: 45 16:55:47 -1018.944202* 0.0019 FIRE: 46 16:55:47 -1018.944203* 0.0013 FIRE: 47 16:55:47 -1018.944203* 0.0013 FIRE: 48 16:55:47 -1018.944203* 0.0013 FIRE: 49 16:55:47 -1018.944204* 0.0012 FIRE: 50 16:55:47 -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: 351 Function evaluations: 638 Current VFE: 1.9538227974891242 Energy of Supercell: -1025.0000007675426 Unrelaxed Cell Volume: 2989.0271300563522 Current Relaxed Cell Volume: 2985.8668066866217 Current Relaxation Volume: 3.160323369730577 Current Cell: [[1.43998108e+01 0.00000000e+00 0.00000000e+00] [2.72314905e-05 1.43998118e+01 0.00000000e+00] [3.64148987e-05 3.50471381e-05 1.43998122e+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: 371 Function evaluations: 672 Current VFE: 1.9538181645558552 Energy of Supercell: -1025.0000007675426 Unrelaxed Cell Volume: 2989.0271300563522 Current Relaxed Cell Volume: 2985.8623751011255 Current Relaxation Volume: 3.1647549552267265 Current Cell: [[1.43998043e+01 0.00000000e+00 0.00000000e+00] [3.52036579e-07 1.43998046e+01 0.00000000e+00] [1.75738760e-07 7.34284728e-09 1.43998045e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:08 -1018.946183* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953818 Iterations: 104 Function evaluations: 259 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:11 -1018.946183* 0.0006 FIRE: 1 16:56:11 -1018.946183* 0.0005 FIRE: 2 16:56:11 -1018.946183* 0.0004 FIRE: 3 16:56:11 -1018.946183* 0.0003 FIRE: 4 16:56:11 -1018.946183* 0.0001 FIRE: 5 16:56:11 -1018.946183* 0.0001 FIRE: 6 16:56:11 -1018.946183* 0.0001 FIRE: 7 16:56:11 -1018.946183* 0.0001 FIRE: 8 16:56:11 -1018.946183* 0.0001 FIRE: 9 16:56:11 -1018.946183* 0.0001 FIRE: 10 16:56:11 -1018.946183* 0.0001 FIRE: 11 16:56:11 -1018.946183* 0.0001 FIRE: 12 16:56:11 -1018.946183* 0.0001 FIRE: 13 16:56:11 -1018.946183* 0.0000 FIRE: 14 16:56:11 -1018.946183* 0.0000 FIRE: 15 16:56:11 -1018.946183* 0.0000 FIRE: 16 16:56:11 -1018.946183* 0.0000 FIRE: 17 16:56:11 -1018.946183* 0.0000 FIRE: 18 16:56:11 -1018.946183* 0.0000 FIRE: 19 16:56:11 -1018.946183* 0.0000 FIRE: 20 16:56:11 -1018.946183* 0.0000 Optimization terminated successfully. Current function value: 1.953818 Iterations: 164 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.9538177502167855 Vacancy Formation Energy (unrelaxed): 2.173093725055196 Unrelaxed Cell Volume: 2989.0271300563522 Relaxed Cell Volume: 2985.8623751011255 Relaxation Volume: 3.1647549552267265 Relaxed Cell Vector: [14.3998025303215, 3.609049258669837e-07, 14.399802325316813, 1.7376820568911e-07, 7.543642421979687e-09, 14.399802442565568] Unrelaxed Cell Vector: [14.404890201985834, 0.0, 14.404890201985834, 0.0, 0.0, 14.404890201985834] Relaxed Cell: [[1.43998025e+01 0.00000000e+00 0.00000000e+00] [3.60904926e-07 1.43998023e+01 0.00000000e+00] [1.73768206e-07 7.54364242e-09 1.43998024e+01]] Unrelaxed Cell: [[14.4048902 0. 0. ] [ 0. 14.4048902 0. ] [ 0. 0. 14.4048902]] Supercell Size: 6 Unrelaxed Cell: [[17.28586824 0. 0. ] [ 0. 17.28586824 0. ] [ 0. 0. 17.28586824]] Unrelaxed Cell Vector: [17.285868242383, 0.0, 17.285868242383, 0.0, 0.0, 17.285868242383] Unrelaxed Cell Energy: -1771.2000013262982 Energy of Unrelaxed Cell With Vacancy: -1771.2000013262982 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:16 -1764.926908* 0.4279 FIRE: 1 16:56:16 -1764.960385* 0.3888 FIRE: 2 16:56:16 -1765.015559* 0.3137 FIRE: 3 16:56:16 -1765.073321* 0.2097 FIRE: 4 16:56:16 -1765.114900* 0.1278 FIRE: 5 16:56:16 -1765.130386* 0.0900 FIRE: 6 16:56:16 -1765.124763* 0.1388 FIRE: 7 16:56:16 -1765.125881* 0.1345 FIRE: 8 16:56:16 -1765.127985* 0.1259 FIRE: 9 16:56:16 -1765.130826* 0.1135 FIRE: 10 16:56:16 -1765.134071* 0.0976 FIRE: 11 16:56:16 -1765.137345* 0.0788 FIRE: 12 16:56:16 -1765.140277* 0.0578 FIRE: 13 16:56:16 -1765.142553* 0.0354 FIRE: 14 16:56:16 -1765.144056* 0.0127 FIRE: 15 16:56:16 -1765.144442* 0.0154 FIRE: 16 16:56:16 -1765.144458* 0.0152 FIRE: 17 16:56:17 -1765.144489* 0.0148 FIRE: 18 16:56:17 -1765.144535* 0.0142 FIRE: 19 16:56:17 -1765.144593* 0.0135 FIRE: 20 16:56:17 -1765.144661* 0.0125 FIRE: 21 16:56:17 -1765.144737* 0.0115 FIRE: 22 16:56:17 -1765.144816* 0.0103 FIRE: 23 16:56:17 -1765.144906* 0.0088 FIRE: 24 16:56:17 -1765.145002* 0.0071 FIRE: 25 16:56:17 -1765.145099* 0.0056 FIRE: 26 16:56:17 -1765.145191* 0.0049 FIRE: 27 16:56:17 -1765.145269* 0.0042 FIRE: 28 16:56:17 -1765.145330* 0.0050 FIRE: 29 16:56:17 -1765.145373* 0.0069 FIRE: 30 16:56:17 -1765.145407* 0.0081 FIRE: 31 16:56:17 -1765.145439* 0.0082 FIRE: 32 16:56:17 -1765.145474* 0.0069 FIRE: 33 16:56:17 -1765.145504* 0.0046 FIRE: 34 16:56:17 -1765.145511* 0.0034 FIRE: 35 16:56:17 -1765.145513* 0.0033 FIRE: 36 16:56:17 -1765.145517* 0.0032 FIRE: 37 16:56:17 -1765.145522* 0.0030 FIRE: 38 16:56:17 -1765.145528* 0.0028 FIRE: 39 16:56:17 -1765.145535* 0.0026 FIRE: 40 16:56:17 -1765.145542* 0.0022 FIRE: 41 16:56:17 -1765.145549* 0.0019 FIRE: 42 16:56:17 -1765.145556* 0.0015 FIRE: 43 16:56:17 -1765.145562* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953294 Iterations: 538 Function evaluations: 915 Current VFE: 1.953294213831441 Energy of Supercell: -1771.2000013262982 Unrelaxed Cell Volume: 5165.038880737372 Current Relaxed Cell Volume: 5161.877935088543 Current Relaxation Volume: 3.1609456488286014 Current Cell: [[ 1.72823412e+01 0.00000000e+00 0.00000000e+00] [ 5.97953690e-07 1.72823412e+01 0.00000000e+00] [-2.19757292e-07 -3.91266048e-07 1.72823414e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:36 -1765.146707* 0.0017 FIRE: 1 16:56:36 -1765.146708* 0.0016 FIRE: 2 16:56:36 -1765.146711* 0.0012 FIRE: 3 16:56:36 -1765.146714* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953288 Iterations: 131 Function evaluations: 306 Current VFE: 1.9532877864594411 Energy of Supercell: -1771.2000013262982 Unrelaxed Cell Volume: 5165.038880737372 Current Relaxed Cell Volume: 5161.876145463141 Current Relaxation Volume: 3.1627352742307266 Current Cell: [[ 1.72823393e+01 0.00000000e+00 0.00000000e+00] [ 6.19633153e-07 1.72823393e+01 0.00000000e+00] [-2.14177773e-07 -4.01257233e-07 1.72823393e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:41 -1765.146714* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953288 Iterations: 110 Function evaluations: 279 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:47 -1765.146714* 0.0008 FIRE: 1 16:56:47 -1765.146714* 0.0007 FIRE: 2 16:56:47 -1765.146715* 0.0006 FIRE: 3 16:56:47 -1765.146716* 0.0005 FIRE: 4 16:56:47 -1765.146718* 0.0004 FIRE: 5 16:56:47 -1765.146719* 0.0003 FIRE: 6 16:56:47 -1765.146719* 0.0003 FIRE: 7 16:56:47 -1765.146719* 0.0004 FIRE: 8 16:56:47 -1765.146719* 0.0004 FIRE: 9 16:56:47 -1765.146719* 0.0004 FIRE: 10 16:56:47 -1765.146719* 0.0004 FIRE: 11 16:56:47 -1765.146719* 0.0004 FIRE: 12 16:56:47 -1765.146719* 0.0003 FIRE: 13 16:56:47 -1765.146719* 0.0003 FIRE: 14 16:56:47 -1765.146719* 0.0002 FIRE: 15 16:56:47 -1765.146719* 0.0001 FIRE: 16 16:56:47 -1765.146719* 0.0001 FIRE: 17 16:56:47 -1765.146719* 0.0000 FIRE: 18 16:56:47 -1765.146719* 0.0001 FIRE: 19 16:56:47 -1765.146719* 0.0001 FIRE: 20 16:56:47 -1765.146719* 0.0001 Optimization terminated successfully. Current function value: 1.953282 Iterations: 163 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.9532818733757722 Vacancy Formation Energy (unrelaxed): 2.1730937250536044 Unrelaxed Cell Volume: 5165.038880737372 Relaxed Cell Volume: 5161.876145463141 Relaxation Volume: 3.1627352742307266 Relaxed Cell Vector: [17.282337483314336, 6.135888060904544e-07, 17.282337691952733, -2.197301933651876e-07, -4.05048023032304e-07, 17.282337721101214] Unrelaxed Cell Vector: [17.285868242383, 0.0, 17.285868242383, 0.0, 0.0, 17.285868242383] Relaxed Cell: [[ 1.72823375e+01 0.00000000e+00 0.00000000e+00] [ 6.13588806e-07 1.72823377e+01 0.00000000e+00] [-2.19730193e-07 -4.05048023e-07 1.72823377e+01]] Unrelaxed Cell: [[17.28586824 0. 0. ] [ 0. 17.28586824 0. ] [ 0. 0. 17.28586824]] Supercell Size: 7 Unrelaxed Cell: [[20.16684628 0. 0. ] [ 0. 20.16684628 0. ] [ 0. 0. 20.16684628]] Unrelaxed Cell Vector: [20.166846282780167, 0.0, 20.166846282780167, 0.0, 0.0, 20.166846282780167] Unrelaxed Cell Energy: -2812.6000021061514 Energy of Unrelaxed Cell With Vacancy: -2812.6000021061514 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:56:56 -2806.326908* 0.4279 FIRE: 1 16:56:56 -2806.360386* 0.3888 FIRE: 2 16:56:56 -2806.415562* 0.3137 FIRE: 3 16:56:56 -2806.473330* 0.2097 FIRE: 4 16:56:56 -2806.514912* 0.1278 FIRE: 5 16:56:56 -2806.530400* 0.0900 FIRE: 6 16:56:56 -2806.524795* 0.1389 FIRE: 7 16:56:56 -2806.525916* 0.1345 FIRE: 8 16:56:56 -2806.528027* 0.1260 FIRE: 9 16:56:56 -2806.530877* 0.1136 FIRE: 10 16:56:56 -2806.534134* 0.0976 FIRE: 11 16:56:57 -2806.537421* 0.0788 FIRE: 12 16:56:57 -2806.540369* 0.0578 FIRE: 13 16:56:57 -2806.542662* 0.0354 FIRE: 14 16:56:57 -2806.544186* 0.0128 FIRE: 15 16:56:57 -2806.544600* 0.0154 FIRE: 16 16:56:57 -2806.544617* 0.0152 FIRE: 17 16:56:57 -2806.544650* 0.0148 FIRE: 18 16:56:57 -2806.544698* 0.0142 FIRE: 19 16:56:57 -2806.544760* 0.0135 FIRE: 20 16:56:57 -2806.544832* 0.0125 FIRE: 21 16:56:57 -2806.544912* 0.0115 FIRE: 22 16:56:57 -2806.544997* 0.0103 FIRE: 23 16:56:57 -2806.545093* 0.0088 FIRE: 24 16:56:57 -2806.545199* 0.0071 FIRE: 25 16:56:57 -2806.545308* 0.0059 FIRE: 26 16:56:57 -2806.545415* 0.0052 FIRE: 27 16:56:57 -2806.545514* 0.0044 FIRE: 28 16:56:57 -2806.545599* 0.0051 FIRE: 29 16:56:57 -2806.545672* 0.0069 FIRE: 30 16:56:57 -2806.545739* 0.0081 FIRE: 31 16:56:57 -2806.545807* 0.0082 FIRE: 32 16:56:57 -2806.545880* 0.0071 FIRE: 33 16:56:57 -2806.545946* 0.0048 FIRE: 34 16:56:57 -2806.545977* 0.0020 FIRE: 35 16:56:57 -2806.545978* 0.0020 FIRE: 36 16:56:57 -2806.545981* 0.0018 FIRE: 37 16:56:57 -2806.545984* 0.0017 FIRE: 38 16:56:57 -2806.545989* 0.0015 FIRE: 39 16:56:57 -2806.545994* 0.0015 FIRE: 40 16:56:57 -2806.545999* 0.0014 FIRE: 41 16:56:57 -2806.546004* 0.0013 FIRE: 42 16:56:57 -2806.546009* 0.0012 FIRE: 43 16:56:57 -2806.546013* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953268 Iterations: 472 Function evaluations: 820 Current VFE: 1.9532679909179933 Energy of Supercell: -2812.6000021061514 Unrelaxed Cell Volume: 8201.890444874623 Current Relaxed Cell Volume: 8198.73154700671 Current Relaxation Volume: 3.1588978679137654 Current Cell: [[ 2.01642565e+01 0.00000000e+00 0.00000000e+00] [-2.08854635e-07 2.01642573e+01 0.00000000e+00] [ 1.42595023e-07 6.33685513e-08 2.01642569e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:22 -2806.546734* 0.0014 FIRE: 1 16:57:22 -2806.546735* 0.0013 FIRE: 2 16:57:23 -2806.546737* 0.0010 FIRE: 3 16:57:23 -2806.546739* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953263 Iterations: 115 Function evaluations: 293 Current VFE: 1.9532626129093842 Energy of Supercell: -2812.6000021061514 Unrelaxed Cell Volume: 8201.890444874623 Current Relaxed Cell Volume: 8198.729980369628 Current Relaxation Volume: 3.160464504995616 Current Cell: [[ 2.01642558e+01 0.00000000e+00 0.00000000e+00] [-2.14828886e-07 2.01642554e+01 0.00000000e+00] [ 1.38412007e-07 6.55997693e-08 2.01642558e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:31 -2806.546739* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.953263 Iterations: 121 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:57:36 -2806.546739* 0.0007 FIRE: 1 16:57:36 -2806.546740* 0.0007 FIRE: 2 16:57:36 -2806.546741* 0.0006 FIRE: 3 16:57:36 -2806.546742* 0.0005 FIRE: 4 16:57:36 -2806.546744* 0.0004 FIRE: 5 16:57:36 -2806.546745* 0.0003 FIRE: 6 16:57:36 -2806.546746* 0.0002 FIRE: 7 16:57:37 -2806.546747* 0.0003 FIRE: 8 16:57:37 -2806.546747* 0.0003 FIRE: 9 16:57:37 -2806.546747* 0.0002 FIRE: 10 16:57:37 -2806.546747* 0.0002 FIRE: 11 16:57:37 -2806.546747* 0.0002 FIRE: 12 16:57:37 -2806.546747* 0.0002 FIRE: 13 16:57:37 -2806.546747* 0.0002 FIRE: 14 16:57:37 -2806.546747* 0.0001 FIRE: 15 16:57:37 -2806.546747* 0.0001 FIRE: 16 16:57:37 -2806.546747* 0.0001 FIRE: 17 16:57:37 -2806.546747* 0.0001 FIRE: 18 16:57:37 -2806.546747* 0.0001 FIRE: 19 16:57:37 -2806.546747* 0.0001 FIRE: 20 16:57:37 -2806.546747* 0.0001 Optimization terminated successfully. Current function value: 1.953255 Iterations: 197 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.9532547354874623 Vacancy Formation Energy (unrelaxed): 2.1730937250567877 Unrelaxed Cell Volume: 8201.890444874623 Relaxed Cell Volume: 8198.729980369628 Relaxation Volume: 3.160464504995616 Relaxed Cell Vector: [20.164254247629756, -2.183907193811242e-07, 20.164253968754544, 1.4134830753359564e-07, 6.411792087734446e-08, 20.164254545194098] Unrelaxed Cell Vector: [20.166846282780167, 0.0, 20.166846282780167, 0.0, 0.0, 20.166846282780167] Relaxed Cell: [[ 2.01642542e+01 0.00000000e+00 0.00000000e+00] [-2.18390719e-07 2.01642540e+01 0.00000000e+00] [ 1.41348308e-07 6.41179209e-08 2.01642545e+01]] Unrelaxed Cell: [[20.16684628 0. 0. ] [ 0. 20.16684628 0. ] [ 0. 0. 20.16684628]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.173093725055196, 2.1730937250536044, 2.1730937250567877] Formation Energy By Size: [1.9538177502167855, 1.9532818733757722, 1.9532547354874623] Relaxation Volume By Size: [3.1647549552267265, 3.1627352742307266, 3.160464504995616] [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: [2.17309373 2.17309373] Fitting Results: (array([2.17309373e+00, 4.72187190e-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: [1.95381775 1.95328187] Fitting Results: (array([1.95254578, 0.15899643]), 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: [3.16475496 3.16273527] Fitting Results: (array([3.15996099, 0.59924601]), 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: [2.17309373 2.17309373] Fitting Results: (array([ 2.17309373e+00, -1.85680362e-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: [1.95328187 1.95325474] Fitting Results: (array([1.95320858, 0.01583143]), 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: [3.16273527 3.1604645 ] Fitting Results: (array([3.15660241, 1.32469883]), 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: [2.17309373 2.17309373 2.17309373] Fitting Results: (array([ 2.17309373e+00, -2.03856758e-10]), array([4.51029636e-24]), 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: [1.95381775 1.95328187 1.95325474] Fitting Results: (array([1.95284291, 0.11744078]), array([1.70392477e-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: [3.16475496 3.16273527 3.1604645 ] Fitting Results: (array([3.15845534, 0.80981884]), array([4.37517155e-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: [2.17309373 2.17309373 2.17309373] Fitting Results: (array([ 2.17309373e+00, -1.43493583e-08, 6.03024693e-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: [1.95381775 1.95328187 1.95325474] Fitting Results: (array([ 1.95390345, -0.75200202, 3.70644675]), 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: [3.16475496 3.16273527 3.1604645 ] Fitting Results: (array([ 3.15308132, 5.21550294, -18.78149241]), 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: [2.17309373 2.17309373 2.17309373] Fitting Results: (array([ 2.17309373e+00, -7.55567509e-09, 1.41364449e-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: [1.95381775 1.95328187 1.95325474] Fitting Results: (array([ 1.95371278, -0.3344333 , 8.68886148]), 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: [3.16475496 3.16273527 3.1604645 ] Fitting Results: (array([ 3.1540475 , 3.09957782, -44.02863364]), 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: [2.17309373 2.17309373 2.17309373] Fitting Results: (array([ 2.17309373e+00, -5.31341589e-09, 4.58101599e-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: [1.95381775 1.95328187 1.95325474] Fitting Results: (array([ 1.95358863, -0.1966145 , 28.15687655]), 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: [3.16475496 3.16273527 3.1604645 ] Fitting Results: (array([ 3.15467662, 2.40121547, -142.67793375]), 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: [[2.173093725051418, 2.173093725062201], [2.1730937250562525], [2.1730937250735067], [2.1730937250704043], [2.1730937250683855]] Formation Energy Fits By Size: [[1.9525457788139409, 1.9532085797089196], [1.9528429108457424], [1.9539034516149445], [1.9537127809659018], [1.953588626093655]] Relaxation Volume Fits By Size: [[3.1599609871483096, 3.1566024092886567], [3.1584553448491506], [3.1530813195970846], [3.1540474954505164], [3.154676619231518]] [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" 2.173093725062201 "source-unit" "eV" "source-std-uncert-value" 7.877421921883906e-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" 2.8809780403971668 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780403971668 "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" 4.100000003070097 "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" 2.8809780403971668 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809780403971668 "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" 1.9532085797089196 "source-unit" "eV" "source-std-uncert-value" 0.0006949165558243832 } "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" 2.8809780403971668 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780403971668 "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" 4.100000003070097 "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" 2.8809780403971668 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809780403971668 "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" 3.1566024092886567 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0038999021021554306 } "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" 2.8809780403971668 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780403971668 "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" ] } } ]