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: Ni fcc SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 [3.5222107768058777] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08884311 0. 0. ] [ 0. 14.08884311 0. ] [ 0. 0. 14.08884311]] Unrelaxed Cell Vector: [14.08884310722351, 0.0, 14.08884310722351, 0.0, 0.0, 14.08884310722351] Unrelaxed Cell Energy: -1479.9127812104032 Energy of Unrelaxed Cell With Vacancy: -1479.9127812104032 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:22 -1473.163289* 0.2376 FIRE: 1 14:25:22 -1473.168580* 0.2140 FIRE: 2 14:25:22 -1473.177208* 0.1695 FIRE: 3 14:25:22 -1473.186080* 0.1088 FIRE: 4 14:25:22 -1473.192254* 0.0391 FIRE: 5 14:25:23 -1473.194307* 0.0287 FIRE: 6 14:25:23 -1473.194415* 0.0276 FIRE: 7 14:25:23 -1473.194620* 0.0253 FIRE: 8 14:25:23 -1473.194903* 0.0220 FIRE: 9 14:25:23 -1473.195237* 0.0188 FIRE: 10 14:25:23 -1473.195592* 0.0157 FIRE: 11 14:25:23 -1473.195941* 0.0124 FIRE: 12 14:25:23 -1473.196259* 0.0098 FIRE: 13 14:25:23 -1473.196557* 0.0077 FIRE: 14 14:25:24 -1473.196817* 0.0102 FIRE: 15 14:25:24 -1473.197033* 0.0151 FIRE: 16 14:25:24 -1473.197217* 0.0181 FIRE: 17 14:25:24 -1473.197386* 0.0183 FIRE: 18 14:25:24 -1473.197534* 0.0151 FIRE: 19 14:25:24 -1473.197616* 0.0083 FIRE: 20 14:25:24 -1473.197622* 0.0081 FIRE: 21 14:25:24 -1473.197632* 0.0075 FIRE: 22 14:25:24 -1473.197646* 0.0068 FIRE: 23 14:25:25 -1473.197662* 0.0058 FIRE: 24 14:25:25 -1473.197679* 0.0047 FIRE: 25 14:25:25 -1473.197695* 0.0034 FIRE: 26 14:25:25 -1473.197709* 0.0020 FIRE: 27 14:25:25 -1473.197719* 0.0013 FIRE: 28 14:25:25 -1473.197724* 0.0013 FIRE: 29 14:25:25 -1473.197724* 0.0029 FIRE: 30 14:25:25 -1473.197724* 0.0028 FIRE: 31 14:25:25 -1473.197724* 0.0028 FIRE: 32 14:25:26 -1473.197724* 0.0027 FIRE: 33 14:25:26 -1473.197725* 0.0025 FIRE: 34 14:25:26 -1473.197726* 0.0024 FIRE: 35 14:25:26 -1473.197726* 0.0022 FIRE: 36 14:25:26 -1473.197727* 0.0020 FIRE: 37 14:25:26 -1473.197728* 0.0018 FIRE: 38 14:25:26 -1473.197728* 0.0015 FIRE: 39 14:25:26 -1473.197729* 0.0011 FIRE: 40 14:25:26 -1473.197730* 0.0007 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930464 Iterations: 598 Function evaluations: 1005 Current VFE: 0.930463614677592 Energy of Supercell: -1479.9127812104032 Unrelaxed Cell Volume: 2796.571958398199 Current Relaxed Cell Volume: 2792.392803791883 Current Relaxation Volume: 4.179154606315933 Current Cell: [[ 1.40818216e+01 0.00000000e+00 0.00000000e+00] [-3.45890459e-08 1.40818216e+01 0.00000000e+00] [ 5.59859278e-08 -6.13247668e-08 1.40818216e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:06 -1473.201408* 0.0019 FIRE: 1 14:28:06 -1473.201409* 0.0017 FIRE: 2 14:28:06 -1473.201410* 0.0013 FIRE: 3 14:28:07 -1473.201411* 0.0008 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930461 Iterations: 130 Function evaluations: 301 Current VFE: 0.9304611886013845 Energy of Supercell: -1479.9127812104032 Unrelaxed Cell Volume: 2796.571958398199 Current Relaxed Cell Volume: 2792.3912041054505 Current Relaxation Volume: 4.180754292748588 Current Cell: [[ 1.40818187e+01 0.00000000e+00 0.00000000e+00] [-3.52784161e-08 1.40818188e+01 0.00000000e+00] [ 5.65450736e-08 -6.10122769e-08 1.40818191e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:31 -1473.201411* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.930461 Iterations: 110 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:28:47 -1473.201411* 0.0008 FIRE: 1 14:28:47 -1473.201411* 0.0007 FIRE: 2 14:28:47 -1473.201411* 0.0006 FIRE: 3 14:28:47 -1473.201411* 0.0004 FIRE: 4 14:28:47 -1473.201412* 0.0003 FIRE: 5 14:28:47 -1473.201412* 0.0001 FIRE: 6 14:28:47 -1473.201412* 0.0002 FIRE: 7 14:28:47 -1473.201412* 0.0002 FIRE: 8 14:28:47 -1473.201412* 0.0002 FIRE: 9 14:28:47 -1473.201412* 0.0002 FIRE: 10 14:28:47 -1473.201412* 0.0002 FIRE: 11 14:28:47 -1473.201412* 0.0001 FIRE: 12 14:28:47 -1473.201412* 0.0001 FIRE: 13 14:28:47 -1473.201412* 0.0001 FIRE: 14 14:28:47 -1473.201412* 0.0000 FIRE: 15 14:28:48 -1473.201412* 0.0000 FIRE: 16 14:28:48 -1473.201412* 0.0000 FIRE: 17 14:28:48 -1473.201412* 0.0000 FIRE: 18 14:28:48 -1473.201412* 0.0000 FIRE: 19 14:28:48 -1473.201412* 0.0000 FIRE: 20 14:28:48 -1473.201412* 0.0000 Optimization terminated successfully. Current function value: 0.930460 Iterations: 154 Function evaluations: 389 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9304599080426215 Vacancy Formation Energy (unrelaxed): 0.9685824649925507 Unrelaxed Cell Volume: 2796.571958398199 Relaxed Cell Volume: 2792.3912041054505 Relaxation Volume: 4.180754292748588 Relaxed Cell Vector: [14.08181640827166, -3.585615237907472e-08, 14.081816473692577, 5.802458752234914e-08, -6.076442948409378e-08, 14.081816553722337] Unrelaxed Cell Vector: [14.08884310722351, 0.0, 14.08884310722351, 0.0, 0.0, 14.08884310722351] Relaxed Cell: [[ 1.40818164e+01 0.00000000e+00 0.00000000e+00] [-3.58561524e-08 1.40818165e+01 0.00000000e+00] [ 5.80245875e-08 -6.07644295e-08 1.40818166e+01]] Unrelaxed Cell: [[14.08884311 0. 0. ] [ 0. 14.08884311 0. ] [ 0. 0. 14.08884311]] Supercell Size: 5 Unrelaxed Cell: [[17.61105388 0. 0. ] [ 0. 17.61105388 0. ] [ 0. 0. 17.61105388]] Unrelaxed Cell Vector: [17.61105388402939, 0.0, 17.61105388402939, 0.0, 0.0, 17.61105388402939] Unrelaxed Cell Energy: -2890.45465080155 Energy of Unrelaxed Cell With Vacancy: -2890.45465080155 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:29:27 -2883.705159* 0.2376 FIRE: 1 14:29:27 -2883.710458* 0.2140 FIRE: 2 14:29:27 -2883.719108* 0.1694 FIRE: 3 14:29:27 -2883.728025* 0.1088 FIRE: 4 14:29:27 -2883.734282* 0.0393 FIRE: 5 14:29:27 -2883.736461* 0.0283 FIRE: 6 14:29:27 -2883.736572* 0.0271 FIRE: 7 14:29:27 -2883.736784* 0.0249 FIRE: 8 14:29:27 -2883.737076* 0.0220 FIRE: 9 14:29:28 -2883.737422* 0.0195 FIRE: 10 14:29:28 -2883.737792* 0.0166 FIRE: 11 14:29:28 -2883.738156* 0.0134 FIRE: 12 14:29:28 -2883.738493* 0.0101 FIRE: 13 14:29:28 -2883.738815* 0.0073 FIRE: 14 14:29:28 -2883.739104* 0.0105 FIRE: 15 14:29:28 -2883.739359* 0.0154 FIRE: 16 14:29:28 -2883.739594* 0.0184 FIRE: 17 14:29:29 -2883.739829* 0.0186 FIRE: 18 14:29:29 -2883.740067* 0.0154 FIRE: 19 14:29:29 -2883.740271* 0.0088 FIRE: 20 14:29:29 -2883.740374* 0.0033 FIRE: 21 14:29:29 -2883.740381* 0.0033 FIRE: 22 14:29:29 -2883.740395* 0.0031 FIRE: 23 14:29:29 -2883.740413* 0.0029 FIRE: 24 14:29:29 -2883.740435* 0.0027 FIRE: 25 14:29:29 -2883.740458* 0.0025 FIRE: 26 14:29:30 -2883.740480* 0.0022 FIRE: 27 14:29:30 -2883.740500* 0.0020 FIRE: 28 14:29:30 -2883.740519* 0.0018 FIRE: 29 14:29:30 -2883.740534* 0.0015 FIRE: 30 14:29:30 -2883.740543* 0.0014 FIRE: 31 14:29:30 -2883.740546* 0.0011 FIRE: 32 14:29:30 -2883.740546* 0.0011 FIRE: 33 14:29:30 -2883.740547* 0.0010 FIRE: 34 14:29:30 -2883.740548* 0.0010 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931317 Iterations: 377 Function evaluations: 690 Current VFE: 0.9313166440028908 Energy of Supercell: -2890.45465080155 Unrelaxed Cell Volume: 5462.054606246476 Current Relaxed Cell Volume: 5457.886563975583 Current Relaxation Volume: 4.168042270893238 Current Cell: [[1.76065729e+01 0.00000000e+00 0.00000000e+00] [2.52784954e-05 1.76065738e+01 0.00000000e+00] [1.74525257e-05 8.58764539e-06 1.76065726e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:30:58 -2883.742425* 0.0011 FIRE: 1 14:30:58 -2883.742426* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931315 Iterations: 279 Function evaluations: 510 Current VFE: 0.9313154150991068 Energy of Supercell: -2890.45465080155 Unrelaxed Cell Volume: 5462.054606246476 Current Relaxed Cell Volume: 5457.886510407424 Current Relaxation Volume: 4.168095839052512 Current Cell: [[1.76065728e+01 0.00000000e+00 0.00000000e+00] [2.86503044e-08 1.76065735e+01 0.00000000e+00] [6.77659859e-08 8.23995667e-08 1.76065730e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:31:42 -2883.742426* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931315 Iterations: 106 Function evaluations: 266 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:32:05 -2883.742426* 0.0010 FIRE: 1 14:32:05 -2883.742427* 0.0008 FIRE: 2 14:32:05 -2883.742429* 0.0007 FIRE: 3 14:32:05 -2883.742430* 0.0005 FIRE: 4 14:32:05 -2883.742431* 0.0004 FIRE: 5 14:32:05 -2883.742431* 0.0005 FIRE: 6 14:32:05 -2883.742431* 0.0004 FIRE: 7 14:32:05 -2883.742431* 0.0004 FIRE: 8 14:32:05 -2883.742431* 0.0004 FIRE: 9 14:32:05 -2883.742431* 0.0003 FIRE: 10 14:32:05 -2883.742432* 0.0003 FIRE: 11 14:32:05 -2883.742432* 0.0002 FIRE: 12 14:32:06 -2883.742432* 0.0002 FIRE: 13 14:32:06 -2883.742432* 0.0002 FIRE: 14 14:32:06 -2883.742432* 0.0002 FIRE: 15 14:32:06 -2883.742432* 0.0002 FIRE: 16 14:32:06 -2883.742432* 0.0002 FIRE: 17 14:32:06 -2883.742432* 0.0002 FIRE: 18 14:32:06 -2883.742433* 0.0001 FIRE: 19 14:32:06 -2883.742433* 0.0001 FIRE: 20 14:32:06 -2883.742433* 0.0001 Optimization terminated successfully. Current function value: 0.931309 Iterations: 167 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9313087259852182 Vacancy Formation Energy (unrelaxed): 0.9685824649900496 Unrelaxed Cell Volume: 5462.054606246476 Relaxed Cell Volume: 5457.886510407424 Relaxation Volume: 4.168095839052512 Relaxed Cell Vector: [17.606570419663548, 2.929044009802134e-08, 17.606571027798957, 6.702735496806424e-08, 8.45876700710559e-08, 17.60657057988978] Unrelaxed Cell Vector: [17.61105388402939, 0.0, 17.61105388402939, 0.0, 0.0, 17.61105388402939] Relaxed Cell: [[1.76065704e+01 0.00000000e+00 0.00000000e+00] [2.92904401e-08 1.76065710e+01 0.00000000e+00] [6.70273550e-08 8.45876701e-08 1.76065706e+01]] Unrelaxed Cell: [[17.61105388 0. 0. ] [ 0. 17.61105388 0. ] [ 0. 0. 17.61105388]] Supercell Size: 6 Unrelaxed Cell: [[21.13326466 0. 0. ] [ 0. 21.13326466 0. ] [ 0. 0. 21.13326466]] Unrelaxed Cell Vector: [21.133264660835266, 0.0, 21.133264660835266, 0.0, 0.0, 21.133264660835266] Unrelaxed Cell Energy: -4994.705636585064 Energy of Unrelaxed Cell With Vacancy: -4994.705636585064 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:32:42 -4987.956145* 0.2376 FIRE: 1 14:32:42 -4987.961444* 0.2140 FIRE: 2 14:32:42 -4987.970094* 0.1694 FIRE: 3 14:32:43 -4987.979010* 0.1088 FIRE: 4 14:32:43 -4987.985269* 0.0393 FIRE: 5 14:32:43 -4987.987453* 0.0283 FIRE: 6 14:32:43 -4987.987565* 0.0271 FIRE: 7 14:32:43 -4987.987778* 0.0249 FIRE: 8 14:32:43 -4987.988072* 0.0221 FIRE: 9 14:32:43 -4987.988421* 0.0195 FIRE: 10 14:32:44 -4987.988793* 0.0166 FIRE: 11 14:32:44 -4987.989162* 0.0134 FIRE: 12 14:32:44 -4987.989503* 0.0102 FIRE: 13 14:32:44 -4987.989830* 0.0073 FIRE: 14 14:32:44 -4987.990127* 0.0106 FIRE: 15 14:32:44 -4987.990391* 0.0155 FIRE: 16 14:32:44 -4987.990637* 0.0185 FIRE: 17 14:32:45 -4987.990885* 0.0187 FIRE: 18 14:32:45 -4987.991139* 0.0155 FIRE: 19 14:32:45 -4987.991362* 0.0089 FIRE: 20 14:32:45 -4987.991495* 0.0030 FIRE: 21 14:32:45 -4987.991510* 0.0096 FIRE: 22 14:32:45 -4987.991524* 0.0092 FIRE: 23 14:32:45 -4987.991549* 0.0084 FIRE: 24 14:32:46 -4987.991583* 0.0074 FIRE: 25 14:32:46 -4987.991622* 0.0060 FIRE: 26 14:32:46 -4987.991662* 0.0045 FIRE: 27 14:32:46 -4987.991700* 0.0029 FIRE: 28 14:32:46 -4987.991733* 0.0025 FIRE: 29 14:32:46 -4987.991764* 0.0027 FIRE: 30 14:32:46 -4987.991791* 0.0028 FIRE: 31 14:32:47 -4987.991813* 0.0024 FIRE: 32 14:32:47 -4987.991829* 0.0026 FIRE: 33 14:32:47 -4987.991834* 0.0020 FIRE: 34 14:32:47 -4987.991834* 0.0020 FIRE: 35 14:32:47 -4987.991835* 0.0019 FIRE: 36 14:32:47 -4987.991836* 0.0018 FIRE: 37 14:32:47 -4987.991838* 0.0016 FIRE: 38 14:32:48 -4987.991839* 0.0014 FIRE: 39 14:32:48 -4987.991841* 0.0012 FIRE: 40 14:32:48 -4987.991842* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931800 Iterations: 462 Function evaluations: 804 Current VFE: 0.9318001848268977 Energy of Supercell: -4994.705636585064 Unrelaxed Cell Volume: 9438.430359593902 Current Relaxed Cell Volume: 9434.267389680666 Current Relaxation Volume: 4.162969913235429 Current Cell: [[ 2.11301572e+01 0.00000000e+00 0.00000000e+00] [ 1.31334691e-07 2.11301570e+01 0.00000000e+00] [-3.81601281e-07 -2.88980371e-07 2.11301572e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:34:46 -4987.992927* 0.0014 FIRE: 1 14:34:46 -4987.992928* 0.0012 FIRE: 2 14:34:46 -4987.992929* 0.0010 FIRE: 3 14:34:46 -4987.992931* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931796 Iterations: 120 Function evaluations: 289 Current VFE: 0.9317962651384732 Energy of Supercell: -4994.705636585064 Unrelaxed Cell Volume: 9438.430359593902 Current Relaxed Cell Volume: 9434.266455267925 Current Relaxation Volume: 4.163904325976546 Current Cell: [[ 2.11301566e+01 0.00000000e+00 0.00000000e+00] [ 1.28480396e-07 2.11301560e+01 0.00000000e+00] [-3.92217589e-07 -2.94538590e-07 2.11301567e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:35:29 -4987.992931* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.931796 Iterations: 92 Function evaluations: 247 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:36:05 -4987.992931* 0.0007 FIRE: 1 14:36:05 -4987.992931* 0.0007 FIRE: 2 14:36:05 -4987.992932* 0.0006 FIRE: 3 14:36:05 -4987.992933* 0.0004 FIRE: 4 14:36:06 -4987.992934* 0.0003 FIRE: 5 14:36:06 -4987.992935* 0.0002 FIRE: 6 14:36:06 -4987.992936* 0.0002 FIRE: 7 14:36:06 -4987.992937* 0.0002 FIRE: 8 14:36:06 -4987.992938* 0.0002 FIRE: 9 14:36:06 -4987.992938* 0.0002 FIRE: 10 14:36:06 -4987.992938* 0.0002 FIRE: 11 14:36:07 -4987.992939* 0.0002 FIRE: 12 14:36:07 -4987.992939* 0.0001 FIRE: 13 14:36:07 -4987.992939* 0.0001 FIRE: 14 14:36:07 -4987.992939* 0.0001 FIRE: 15 14:36:07 -4987.992939* 0.0001 FIRE: 16 14:36:07 -4987.992939* 0.0001 FIRE: 17 14:36:07 -4987.992939* 0.0001 FIRE: 18 14:36:08 -4987.992939* 0.0001 FIRE: 19 14:36:08 -4987.992939* 0.0001 FIRE: 20 14:36:08 -4987.992939* 0.0001 Optimization terminated successfully. Current function value: 0.931788 Iterations: 162 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9317883983876527 Vacancy Formation Energy (unrelaxed): 0.9685824649895949 Unrelaxed Cell Volume: 9438.430359593902 Relaxed Cell Volume: 9434.266455267925 Relaxation Volume: 4.163904325976546 Relaxed Cell Vector: [21.130154349645487, 1.2772001926847297e-07, 21.13015455693563, -4.003684666027554e-07, -3.010153134826236e-07, 21.130154684235215] Unrelaxed Cell Vector: [21.133264660835266, 0.0, 21.133264660835266, 0.0, 0.0, 21.133264660835266] Relaxed Cell: [[ 2.11301543e+01 0.00000000e+00 0.00000000e+00] [ 1.27720019e-07 2.11301546e+01 0.00000000e+00] [-4.00368467e-07 -3.01015313e-07 2.11301547e+01]] Unrelaxed Cell: [[21.13326466 0. 0. ] [ 0. 21.13326466 0. ] [ 0. 0. 21.13326466]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9685824649925507, 0.9685824649900496, 0.9685824649895949] Formation Energy By Size: [0.9304599080426215, 0.9313087259852182, 0.9317883983876527] Relaxation Volume By Size: [4.180754292748588, 4.168095839052512, 4.163904325976546] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.96858246 0.96858246] Fitting Results: (array([9.68582465e-01, 3.28000032e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.93045991 0.93130873] Fitting Results: (array([ 0.93219929, -0.11132039]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.18075429 4.16809584] Fitting Results: (array([4.15481484, 1.66012507]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96858246 0.96858246] Fitting Results: (array([9.68582465e-01, 1.34910625e-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: [0.93130873 0.9317884 ] Fitting Results: (array([ 0.93244729, -0.14232038]), 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: [4.16809584 4.16390433] Fitting Results: (array([4.15814675, 1.24363575]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.96858246 0.96858246 0.96858246] Fitting Results: (array([9.68582465e-01, 2.78931785e-10]), array([1.29362128e-25]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.93045991 0.93130873 0.9317884 ] Fitting Results: (array([ 0.93230836, -0.11920362]), array([3.33346151e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.18075429 4.16809584 4.16390433] Fitting Results: (array([4.15628025, 1.5542127 ]), array([6.01699829e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.96858246 0.96858246 0.96858246] Fitting Results: (array([ 9.68582465e-01, -7.02629120e-10, 3.40763465e-09]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.93045991 0.93130873 0.9317884 ] Fitting Results: (array([ 0.93264766, -0.27676922, 0.5470124 ]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [4.18075429 4.16809584 4.16390433] Fitting Results: (array([ 4.16083876, -0.56270329, 7.34918862]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.96858246 0.96858246 0.96858246] Fitting Results: (array([ 9.68582465e-01, -2.39141364e-10, 6.58697886e-09]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.93045991 0.93130873 0.9317884 ] Fitting Results: (array([ 0.93258931, -0.2023676 , 1.05737836]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [4.18075429 4.16809584 4.16390433] Fitting Results: (array([ 4.16005477, 0.43689299, 14.20602708]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.96858246 0.96858246 0.96858246] Fitting Results: (array([ 9.68582465e-01, -8.68937196e-11, 1.75633617e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.93045991 0.93130873 0.9317884 ] Fitting Results: (array([ 0.93255171, -0.17792796, 2.81936817]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [4.18075429 4.16809584 4.16390433] Fitting Results: (array([ 4.15954966, 0.76524295, 37.87860827]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[0.968582464987425, 0.9685824649889704], [0.9685824649881047], [0.9685824649902188], [0.9685824649898555], [0.9685824649896205]] Formation Energy Fits By Size: [[0.9321992890725322, 0.9324472890503375], [0.9323083621944898], [0.9326476598933326], [0.9325893056794031], [0.9325517100936236]] Relaxation Volume Fits By Size: [[4.154814838453348, 4.15814675307], [4.156280251202774], [4.160838763554975], [4.160054766475396], [4.159549664487534]] [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" 0.9685824649889704 "source-unit" "eV" "source-std-uncert-value" 7.866750820539992e-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" [ "fcc" ] } "host-a" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-c" { "source-value" 3.5222107768058777 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.780909301603164 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5222107768058777 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 0.9324472890503375 "source-unit" "eV" "source-std-uncert-value" 0.00020052521160959067 } "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" [ "fcc" ] } "host-a" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-c" { "source-value" 3.5222107768058777 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 5.780909301603164 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5222107768058777 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.15814675307 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003724679702666 } "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" [ "fcc" ] } "host-a" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-b" { "source-value" 3.5222107768058777 "source-unit" "angstrom" } "host-c" { "source-value" 3.5222107768058777 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]