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 MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 [2.863657340407371] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.3182867 0. 0. ] [ 0. 14.3182867 0. ] [ 0. 0. 14.3182867]] Unrelaxed Cell Vector: [14.318286702036856, 0.0, 14.318286702036856, 0.0, 0.0, 14.318286702036856] Unrelaxed Cell Energy: -1072.5000027822082 Energy of Unrelaxed Cell With Vacancy: -1072.5000027822082 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:37 -1066.210739* 0.4779 FIRE: 1 16:02:37 -1066.233552* 0.4483 FIRE: 2 16:02:37 -1066.274000* 0.3916 FIRE: 3 16:02:37 -1066.323200* 0.3126 FIRE: 4 16:02:37 -1066.371051* 0.2181 FIRE: 5 16:02:37 -1066.409018* 0.1172 FIRE: 6 16:02:37 -1066.432353* 0.0912 FIRE: 7 16:02:37 -1066.441115* 0.0646 FIRE: 8 16:02:37 -1066.438471* 0.1198 FIRE: 9 16:02:37 -1066.439143* 0.1173 FIRE: 10 16:02:37 -1066.440432* 0.1124 FIRE: 11 16:02:37 -1066.442231* 0.1051 FIRE: 12 16:02:37 -1066.444394* 0.0955 FIRE: 13 16:02:37 -1066.446744* 0.0840 FIRE: 14 16:02:37 -1066.449091* 0.0706 FIRE: 15 16:02:37 -1066.451252* 0.0557 FIRE: 16 16:02:37 -1066.453223* 0.0380 FIRE: 17 16:02:37 -1066.454700* 0.0175 FIRE: 18 16:02:37 -1066.455358* 0.0075 FIRE: 19 16:02:37 -1066.455060* 0.0255 FIRE: 20 16:02:37 -1066.455079* 0.0252 FIRE: 21 16:02:37 -1066.455115* 0.0246 FIRE: 22 16:02:37 -1066.455168* 0.0236 FIRE: 23 16:02:37 -1066.455233* 0.0223 FIRE: 24 16:02:37 -1066.455308* 0.0207 FIRE: 25 16:02:37 -1066.455388* 0.0189 FIRE: 26 16:02:37 -1066.455470* 0.0169 FIRE: 27 16:02:37 -1066.455556* 0.0144 FIRE: 28 16:02:37 -1066.455641* 0.0114 FIRE: 29 16:02:37 -1066.455715* 0.0079 FIRE: 30 16:02:37 -1066.455766* 0.0039 FIRE: 31 16:02:37 -1066.455784* 0.0029 FIRE: 32 16:02:37 -1066.455784* 0.0029 FIRE: 33 16:02:37 -1066.455785* 0.0028 FIRE: 34 16:02:37 -1066.455786* 0.0027 FIRE: 35 16:02:37 -1066.455787* 0.0026 FIRE: 36 16:02:37 -1066.455788* 0.0024 FIRE: 37 16:02:37 -1066.455790* 0.0022 FIRE: 38 16:02:37 -1066.455792* 0.0020 FIRE: 39 16:02:37 -1066.455794* 0.0018 FIRE: 40 16:02:37 -1066.455796* 0.0016 FIRE: 41 16:02:37 -1066.455798* 0.0014 FIRE: 42 16:02:37 -1066.455801* 0.0011 FIRE: 43 16:02:37 -1066.455803* 0.0007 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749985 Iterations: 266 Function evaluations: 524 Current VFE: 1.7499846655853162 Energy of Supercell: -1072.5000027822082 Unrelaxed Cell Volume: 2935.43969512261 Current Relaxed Cell Volume: 2930.638439790254 Current Relaxation Volume: 4.80125533235605 Current Cell: [[1.43104773e+01 0.00000000e+00 0.00000000e+00] [2.21393592e-05 1.43104750e+01 0.00000000e+00] [7.17066844e-05 9.60151139e-06 1.43104758e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:39 -1066.460018* 0.0042 FIRE: 1 16:02:39 -1066.460020* 0.0039 FIRE: 2 16:02:39 -1066.460023* 0.0034 FIRE: 3 16:02:39 -1066.460028* 0.0027 FIRE: 4 16:02:39 -1066.460032* 0.0018 FIRE: 5 16:02:39 -1066.460035* 0.0010 FIRE: 6 16:02:39 -1066.460038* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749965 Iterations: 284 Function evaluations: 545 Current VFE: 1.7499645460097781 Energy of Supercell: -1072.5000027822082 Unrelaxed Cell Volume: 2935.43969512261 Current Relaxed Cell Volume: 2930.6269986280276 Current Relaxation Volume: 4.812696494582269 Current Cell: [[1.43104575e+01 0.00000000e+00 0.00000000e+00] [3.96753546e-06 1.43104569e+01 0.00000000e+00] [1.15735729e-06 1.80104602e-05 1.43104578e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:41 -1066.460038* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749965 Iterations: 174 Function evaluations: 370 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:42 -1066.460038* 0.0009 FIRE: 1 16:02:42 -1066.460038* 0.0009 FIRE: 2 16:02:42 -1066.460039* 0.0008 FIRE: 3 16:02:42 -1066.460040* 0.0006 FIRE: 4 16:02:42 -1066.460040* 0.0004 FIRE: 5 16:02:42 -1066.460041* 0.0005 FIRE: 6 16:02:42 -1066.460041* 0.0005 FIRE: 7 16:02:42 -1066.460042* 0.0005 FIRE: 8 16:02:42 -1066.460042* 0.0003 FIRE: 9 16:02:42 -1066.460042* 0.0001 FIRE: 10 16:02:42 -1066.460042* 0.0001 FIRE: 11 16:02:42 -1066.460042* 0.0001 FIRE: 12 16:02:42 -1066.460042* 0.0001 FIRE: 13 16:02:42 -1066.460042* 0.0001 FIRE: 14 16:02:42 -1066.460042* 0.0001 FIRE: 15 16:02:42 -1066.460042* 0.0000 FIRE: 16 16:02:42 -1066.460042* 0.0000 FIRE: 17 16:02:42 -1066.460042* 0.0000 FIRE: 18 16:02:42 -1066.460042* 0.0000 FIRE: 19 16:02:42 -1066.460042* 0.0001 FIRE: 20 16:02:42 -1066.460042* 0.0001 Optimization terminated successfully. Current function value: 1.749961 Iterations: 244 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.749960693944331 Vacancy Formation Energy (unrelaxed): 1.9992635657818028 Unrelaxed Cell Volume: 2935.43969512261 Relaxed Cell Volume: 2930.6269986280276 Relaxation Volume: 4.812696494582269 Relaxed Cell Vector: [14.31045347111306, 5.6573707085472835e-06, 14.310453138947473, 1.6062634781324965e-06, 7.597957140283725e-07, 14.31045286835909] Unrelaxed Cell Vector: [14.318286702036856, 0.0, 14.318286702036856, 0.0, 0.0, 14.318286702036856] Relaxed Cell: [[1.43104535e+01 0.00000000e+00 0.00000000e+00] [5.65737071e-06 1.43104531e+01 0.00000000e+00] [1.60626348e-06 7.59795714e-07 1.43104529e+01]] Unrelaxed Cell: [[14.3182867 0. 0. ] [ 0. 14.3182867 0. ] [ 0. 0. 14.3182867]] Supercell Size: 6 Unrelaxed Cell: [[17.18194404 0. 0. ] [ 0. 17.18194404 0. ] [ 0. 0. 17.18194404]] Unrelaxed Cell Vector: [17.181944042444226, 0.0, 17.181944042444226, 0.0, 0.0, 17.181944042444226] Unrelaxed Cell Energy: -1853.2800048076097 Energy of Unrelaxed Cell With Vacancy: -1853.2800048076097 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:44 -1846.990741* 0.4779 FIRE: 1 16:02:44 -1847.013554* 0.4483 FIRE: 2 16:02:44 -1847.054002* 0.3916 FIRE: 3 16:02:44 -1847.103200* 0.3126 FIRE: 4 16:02:44 -1847.151050* 0.2181 FIRE: 5 16:02:44 -1847.189019* 0.1172 FIRE: 6 16:02:44 -1847.212364* 0.0913 FIRE: 7 16:02:44 -1847.221160* 0.0645 FIRE: 8 16:02:44 -1847.218605* 0.1198 FIRE: 9 16:02:44 -1847.219286* 0.1173 FIRE: 10 16:02:44 -1847.220593* 0.1124 FIRE: 11 16:02:44 -1847.222422* 0.1050 FIRE: 12 16:02:44 -1847.224628* 0.0955 FIRE: 13 16:02:44 -1847.227038* 0.0839 FIRE: 14 16:02:44 -1847.229466* 0.0706 FIRE: 15 16:02:44 -1847.231732* 0.0557 FIRE: 16 16:02:44 -1847.233856* 0.0381 FIRE: 17 16:02:44 -1847.235555* 0.0178 FIRE: 18 16:02:44 -1847.236535* 0.0095 FIRE: 19 16:02:44 -1847.236648* 0.0251 FIRE: 20 16:02:44 -1847.236670* 0.0247 FIRE: 21 16:02:44 -1847.236713* 0.0241 FIRE: 22 16:02:44 -1847.236774* 0.0231 FIRE: 23 16:02:44 -1847.236851* 0.0219 FIRE: 24 16:02:44 -1847.236940* 0.0204 FIRE: 25 16:02:44 -1847.237036* 0.0186 FIRE: 26 16:02:44 -1847.237134* 0.0167 FIRE: 27 16:02:44 -1847.237241* 0.0143 FIRE: 28 16:02:44 -1847.237348* 0.0114 FIRE: 29 16:02:44 -1847.237449* 0.0081 FIRE: 30 16:02:44 -1847.237531* 0.0044 FIRE: 31 16:02:44 -1847.237588* 0.0047 FIRE: 32 16:02:44 -1847.237618* 0.0054 FIRE: 33 16:02:44 -1847.237630* 0.0065 FIRE: 34 16:02:44 -1847.237633* 0.0064 FIRE: 35 16:02:44 -1847.237638* 0.0062 FIRE: 36 16:02:44 -1847.237647* 0.0059 FIRE: 37 16:02:44 -1847.237657* 0.0055 FIRE: 38 16:02:44 -1847.237669* 0.0050 FIRE: 39 16:02:44 -1847.237682* 0.0045 FIRE: 40 16:02:44 -1847.237696* 0.0039 FIRE: 41 16:02:44 -1847.237710* 0.0035 FIRE: 42 16:02:44 -1847.237725* 0.0029 FIRE: 43 16:02:44 -1847.237739* 0.0022 FIRE: 44 16:02:44 -1847.237751* 0.0015 FIRE: 45 16:02:44 -1847.237760* 0.0015 FIRE: 46 16:02:44 -1847.237765* 0.0026 FIRE: 47 16:02:44 -1847.237769* 0.0034 FIRE: 48 16:02:44 -1847.237772* 0.0038 FIRE: 49 16:02:44 -1847.237776* 0.0038 FIRE: 50 16:02:44 -1847.237782* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749775 Iterations: 422 Function evaluations: 750 Current VFE: 1.7497750507582168 Energy of Supercell: -1853.2800048076097 Unrelaxed Cell Volume: 5072.439793171865 Current Relaxed Cell Volume: 5067.6366025509205 Current Relaxation Volume: 4.803190620944406 Current Cell: [[1.71765194e+01 0.00000000e+00 0.00000000e+00] [2.58461049e-05 1.71765187e+01 0.00000000e+00] [7.61704869e-07 9.70930673e-06 1.71765190e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:48 -1847.240230* 0.0053 FIRE: 1 16:02:48 -1847.240233* 0.0049 FIRE: 2 16:02:48 -1847.240239* 0.0041 FIRE: 3 16:02:48 -1847.240246* 0.0029 FIRE: 4 16:02:48 -1847.240251* 0.0016 FIRE: 5 16:02:48 -1847.240252* 0.0006 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749753 Iterations: 327 Function evaluations: 595 Current VFE: 1.7497525318001408 Energy of Supercell: -1853.2800048076097 Unrelaxed Cell Volume: 5072.439793171865 Current Relaxed Cell Volume: 5067.626366106457 Current Relaxation Volume: 4.813427065408177 Current Cell: [[1.71765075e+01 0.00000000e+00 0.00000000e+00] [1.40405978e-07 1.71765077e+01 0.00000000e+00] [1.63417906e-06 1.84035483e-07 1.71765071e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:51 -1847.240252* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749753 Iterations: 119 Function evaluations: 283 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:53 -1847.240252* 0.0006 FIRE: 1 16:02:53 -1847.240252* 0.0005 FIRE: 2 16:02:53 -1847.240253* 0.0005 FIRE: 3 16:02:53 -1847.240253* 0.0004 FIRE: 4 16:02:53 -1847.240253* 0.0003 FIRE: 5 16:02:53 -1847.240253* 0.0003 FIRE: 6 16:02:53 -1847.240253* 0.0003 FIRE: 7 16:02:53 -1847.240253* 0.0002 FIRE: 8 16:02:53 -1847.240253* 0.0002 FIRE: 9 16:02:53 -1847.240253* 0.0001 FIRE: 10 16:02:53 -1847.240253* 0.0002 FIRE: 11 16:02:53 -1847.240253* 0.0002 FIRE: 12 16:02:53 -1847.240253* 0.0002 FIRE: 13 16:02:53 -1847.240253* 0.0002 FIRE: 14 16:02:53 -1847.240253* 0.0001 FIRE: 15 16:02:53 -1847.240253* 0.0001 FIRE: 16 16:02:53 -1847.240253* 0.0001 FIRE: 17 16:02:53 -1847.240253* 0.0001 FIRE: 18 16:02:53 -1847.240253* 0.0001 FIRE: 19 16:02:53 -1847.240253* 0.0000 FIRE: 20 16:02:53 -1847.240253* 0.0000 Optimization terminated successfully. Current function value: 1.749751 Iterations: 180 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.7497513857192644 Vacancy Formation Energy (unrelaxed): 1.9992635657815754 Unrelaxed Cell Volume: 5072.439793171865 Relaxed Cell Volume: 5067.626366106457 Relaxation Volume: 4.813427065408177 Relaxed Cell Vector: [17.176505550583563, 1.434409188783824e-07, 17.17650550029797, 1.5834378935679736e-06, 1.8877495526168277e-07, 17.17650558474081] Unrelaxed Cell Vector: [17.181944042444226, 0.0, 17.181944042444226, 0.0, 0.0, 17.181944042444226] Relaxed Cell: [[1.71765056e+01 0.00000000e+00 0.00000000e+00] [1.43440919e-07 1.71765055e+01 0.00000000e+00] [1.58343789e-06 1.88774955e-07 1.71765056e+01]] Unrelaxed Cell: [[17.18194404 0. 0. ] [ 0. 17.18194404 0. ] [ 0. 0. 17.18194404]] Supercell Size: 7 Unrelaxed Cell: [[20.04560138 0. 0. ] [ 0. 20.04560138 0. ] [ 0. 0. 20.04560138]] Unrelaxed Cell Vector: [20.045601382851597, 0.0, 20.045601382851597, 0.0, 0.0, 20.045601382851597] Unrelaxed Cell Energy: -2942.9400076342667 Energy of Unrelaxed Cell With Vacancy: -2942.9400076342667 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:02:55 -2936.650744* 0.4779 FIRE: 1 16:02:55 -2936.673556* 0.4483 FIRE: 2 16:02:55 -2936.714005* 0.3916 FIRE: 3 16:02:55 -2936.763203* 0.3126 FIRE: 4 16:02:55 -2936.811054* 0.2181 FIRE: 5 16:02:55 -2936.849022* 0.1172 FIRE: 6 16:02:55 -2936.872367* 0.0913 FIRE: 7 16:02:55 -2936.881164* 0.0645 FIRE: 8 16:02:55 -2936.878614* 0.1198 FIRE: 9 16:02:55 -2936.879296* 0.1173 FIRE: 10 16:02:55 -2936.880605* 0.1124 FIRE: 11 16:02:55 -2936.882436* 0.1050 FIRE: 12 16:02:55 -2936.884646* 0.0955 FIRE: 13 16:02:55 -2936.887062* 0.0839 FIRE: 14 16:02:55 -2936.889498* 0.0706 FIRE: 15 16:02:55 -2936.891775* 0.0557 FIRE: 16 16:02:55 -2936.893917* 0.0381 FIRE: 17 16:02:55 -2936.895648* 0.0178 FIRE: 18 16:02:55 -2936.896682* 0.0096 FIRE: 19 16:02:55 -2936.896890* 0.0250 FIRE: 20 16:02:55 -2936.896915* 0.0247 FIRE: 21 16:02:55 -2936.896963* 0.0240 FIRE: 22 16:02:55 -2936.897034* 0.0231 FIRE: 23 16:02:55 -2936.897122* 0.0218 FIRE: 24 16:02:55 -2936.897225* 0.0203 FIRE: 25 16:02:55 -2936.897337* 0.0186 FIRE: 26 16:02:55 -2936.897454* 0.0166 FIRE: 27 16:02:55 -2936.897584* 0.0142 FIRE: 28 16:02:55 -2936.897720* 0.0114 FIRE: 29 16:02:55 -2936.897855* 0.0082 FIRE: 30 16:02:55 -2936.897979* 0.0046 FIRE: 31 16:02:55 -2936.898084* 0.0049 FIRE: 32 16:02:56 -2936.898167* 0.0057 FIRE: 33 16:02:56 -2936.898237* 0.0067 FIRE: 34 16:02:56 -2936.898303* 0.0077 FIRE: 35 16:02:56 -2936.898378* 0.0084 FIRE: 36 16:02:56 -2936.898459* 0.0075 FIRE: 37 16:02:56 -2936.898528* 0.0051 FIRE: 38 16:02:56 -2936.898551* 0.0017 FIRE: 39 16:02:56 -2936.898553* 0.0016 FIRE: 40 16:02:56 -2936.898557* 0.0015 FIRE: 41 16:02:56 -2936.898563* 0.0014 FIRE: 42 16:02:56 -2936.898569* 0.0012 FIRE: 43 16:02:56 -2936.898576* 0.0011 FIRE: 44 16:02:56 -2936.898582* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749875 Iterations: 442 Function evaluations: 790 Current VFE: 1.7498752074370714 Energy of Supercell: -2942.9400076342667 Unrelaxed Cell Volume: 8054.846523416435 Current Relaxed Cell Volume: 8050.031901904538 Current Relaxation Volume: 4.814621511896803 Current Cell: [[ 2.00416066e+01 0.00000000e+00 0.00000000e+00] [ 6.26722775e-07 2.00416069e+01 0.00000000e+00] [-3.84578987e-07 -4.30702934e-07 2.00416064e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:01 -2936.900132* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.749875 Iterations: 125 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:03:03 -2936.900132* 0.0009 FIRE: 1 16:03:03 -2936.900134* 0.0009 FIRE: 2 16:03:04 -2936.900136* 0.0008 FIRE: 3 16:03:04 -2936.900139* 0.0007 FIRE: 4 16:03:04 -2936.900143* 0.0006 FIRE: 5 16:03:04 -2936.900146* 0.0005 FIRE: 6 16:03:04 -2936.900148* 0.0004 FIRE: 7 16:03:04 -2936.900150* 0.0004 FIRE: 8 16:03:04 -2936.900151* 0.0003 FIRE: 9 16:03:04 -2936.900151* 0.0003 FIRE: 10 16:03:04 -2936.900151* 0.0003 FIRE: 11 16:03:04 -2936.900151* 0.0002 FIRE: 12 16:03:04 -2936.900152* 0.0002 FIRE: 13 16:03:04 -2936.900152* 0.0002 FIRE: 14 16:03:04 -2936.900152* 0.0002 FIRE: 15 16:03:04 -2936.900152* 0.0002 FIRE: 16 16:03:04 -2936.900152* 0.0002 FIRE: 17 16:03:04 -2936.900152* 0.0002 FIRE: 18 16:03:04 -2936.900152* 0.0001 FIRE: 19 16:03:04 -2936.900152* 0.0001 FIRE: 20 16:03:04 -2936.900152* 0.0001 Optimization terminated successfully. Current function value: 1.749855 Iterations: 168 Function evaluations: 403 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.7498552176734847 Vacancy Formation Energy (unrelaxed): 1.9992635657845312 Unrelaxed Cell Volume: 8054.846523416435 Relaxed Cell Volume: 8050.031901904538 Relaxation Volume: 4.814621511896803 Relaxed Cell Vector: [20.041606765461207, 6.339792543303106e-07, 20.041607476938395, -3.8798264056938566e-07, -4.3834672062820184e-07, 20.041607119122204] Unrelaxed Cell Vector: [20.045601382851597, 0.0, 20.045601382851597, 0.0, 0.0, 20.045601382851597] Relaxed Cell: [[ 2.00416068e+01 0.00000000e+00 0.00000000e+00] [ 6.33979254e-07 2.00416075e+01 0.00000000e+00] [-3.87982641e-07 -4.38346721e-07 2.00416071e+01]] Unrelaxed Cell: [[20.04560138 0. 0. ] [ 0. 20.04560138 0. ] [ 0. 0. 20.04560138]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.9992635657818028, 1.9992635657815754, 1.9992635657845312] Formation Energy By Size: [1.749960693944331, 1.7497513857192644, 1.7498552176734847] Relaxation Volume By Size: [4.812696494582269, 4.813427065408177, 4.814621511896803] [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: [1.99926357 1.99926357] Fitting Results: (array([1.99926357e+00, 6.74553140e-11]), 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: [1.74996069 1.74975139] Fitting Results: (array([1.74946387, 0.06210244]), 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: [4.81269649 4.81342707] Fitting Results: (array([ 4.8144306 , -0.21676277]), 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: [1.99926357 1.99926357] Fitting Results: (array([ 1.99926357e+00, -1.72454117e-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: [1.74975139 1.74985522] Fitting Results: (array([ 1.75003181, -0.06057246]), 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: [4.81342707 4.81462151] Fitting Results: (array([ 4.81665301, -0.69680434]), 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: [1.99926357 1.99926357 1.99926357] Fitting Results: (array([ 1.99926357e+00, -4.52668163e-10]), array([2.66898502e-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: [1.74996069 1.74975139 1.74985522] Fitting Results: (array([1.74971848, 0.02649434]), array([1.2510888e-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: [4.81269649 4.81342707 4.81462151] Fitting Results: (array([ 4.8154269 , -0.35610156]), array([1.9157306e-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: [1.99926357 1.99926357 1.99926357] Fitting Results: (array([ 1.99926357e+00, -1.13341710e-08, 4.63879974e-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: [1.74996069 1.74975139 1.74985522] Fitting Results: (array([ 1.75062723, -0.71851185, 3.17597171]), 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: [4.81269649 4.81342707 4.81462151] Fitting Results: (array([ 4.81898296, -3.27140005, 12.42795793]), 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: [1.99926357 1.99926357 1.99926357] Fitting Results: (array([ 1.99926357e+00, -6.10809379e-09, 1.08745359e-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: [1.74996069 1.74975139 1.74985522] Fitting Results: (array([ 1.75046385, -0.36070651, 7.44529197]), 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: [4.81269649 4.81342707 4.81462151] Fitting Results: (array([ 4.81834363, -1.87126487, 29.13431981]), 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: [1.99926357 1.99926357 1.99926357] Fitting Results: (array([ 1.99926357e+00, -4.38322389e-09, 3.52397109e-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: [1.74996069 1.74975139 1.74985522] Fitting Results: (array([ 1.75035747, -0.24261264, 24.12700071]), 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: [4.81269649 4.81342707 4.81462151] Fitting Results: (array([ 4.81792733, -1.40914941, 94.4118454 ]), 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: [[1.9992635657812632, 1.999263565789559], [1.9992635657849824], [1.999263565798255], [1.9992635657958686], [1.9992635657943156]] Formation Energy Fits By Size: [[1.7494638744210962, 1.7500318137531037], [1.749718480244561], [1.750627234020531], [1.750463852585969], [1.7503574670398063]] Relaxation Volume Fits By Size: [[4.814430596762448, 4.816653011436514], [4.815426899864348], [4.818982962304484], [4.818343631169665], [4.817927331777149]] [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" 1.999263565789559 "source-unit" "eV" "source-std-uncert-value" 1.998976358663829e-05 } "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" 2.863657340407371 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657340407371 "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" 4.290000011128765 "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" 2.863657340407371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657340407371 "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" 1.7500318137531037 "source-unit" "eV" "source-std-uncert-value" 0.0005957557263775128 } "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" 2.863657340407371 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657340407371 "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" 4.290000011128765 "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" 2.863657340407371 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.863657340407371 "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" 4.816653011436514 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0024019967018346967 } "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" 2.863657340407371 "source-unit" "angstrom" } "host-b" { "source-value" 2.863657340407371 "source-unit" "angstrom" } "host-c" { "source-value" 2.863657340407371 "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" ] } } ]