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: Li bcc Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 [3.438187837600708] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[17.19093919 0. 0. ] [ 0. 17.19093919 0. ] [ 0. 0. 17.19093919]] Unrelaxed Cell Vector: [17.19093918800354, 0.0, 17.19093918800354, 0.0, 0.0, 17.19093918800354] Unrelaxed Cell Energy: -408.7527953759488 Energy of Unrelaxed Cell With Vacancy: -408.7527953759488 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:10:57 -406.307722* 0.1047 FIRE: 1 16:10:57 -406.309226* 0.1036 FIRE: 2 16:10:57 -406.312162* 0.1013 FIRE: 3 16:10:57 -406.316396* 0.0980 FIRE: 4 16:10:57 -406.321730* 0.0936 FIRE: 5 16:10:57 -406.327920* 0.0882 FIRE: 6 16:10:57 -406.334686* 0.0817 FIRE: 7 16:10:57 -406.341727* 0.0744 FIRE: 8 16:10:57 -406.349462* 0.0653 FIRE: 9 16:10:57 -406.357482* 0.0541 FIRE: 10 16:10:57 -406.365150* 0.0408 FIRE: 11 16:10:57 -406.371603* 0.0252 FIRE: 12 16:10:57 -406.375852* 0.0212 FIRE: 13 16:10:57 -406.379212* 0.0167 FIRE: 14 16:10:57 -406.379400* 0.0246 FIRE: 15 16:10:57 -406.379463* 0.0242 FIRE: 16 16:10:57 -406.379585* 0.0234 FIRE: 17 16:10:57 -406.379759* 0.0223 FIRE: 18 16:10:57 -406.379975* 0.0208 FIRE: 19 16:10:58 -406.380221* 0.0190 FIRE: 20 16:10:58 -406.380482* 0.0169 FIRE: 21 16:10:58 -406.380745* 0.0146 FIRE: 22 16:10:58 -406.381021* 0.0118 FIRE: 23 16:10:58 -406.381287* 0.0086 FIRE: 24 16:10:58 -406.381515* 0.0049 FIRE: 25 16:10:58 -406.381670* 0.0026 FIRE: 26 16:10:58 -406.381725* 0.0027 FIRE: 27 16:10:58 -406.381727* 0.0027 FIRE: 28 16:10:58 -406.381731* 0.0026 FIRE: 29 16:10:58 -406.381736* 0.0025 FIRE: 30 16:10:58 -406.381742* 0.0023 FIRE: 31 16:10:58 -406.381749* 0.0021 FIRE: 32 16:10:58 -406.381757* 0.0019 FIRE: 33 16:10:58 -406.381766* 0.0016 FIRE: 34 16:10:58 -406.381775* 0.0013 FIRE: 35 16:10:58 -406.381785* 0.0011 FIRE: 36 16:10:58 -406.381795* 0.0008 Relaxation Completed. Steps: 36 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735953 Iterations: 354 Function evaluations: 650 Current VFE: 0.7359525601422092 Energy of Supercell: -408.7527953759488 Unrelaxed Cell Volume: 5080.410583666027 Current Relaxed Cell Volume: 5078.798174380895 Current Relaxation Volume: 1.612409285132344 Current Cell: [[1.71891244e+01 0.00000000e+00 0.00000000e+00] [2.78329144e-05 1.71891125e+01 0.00000000e+00] [3.96202597e-05 4.82634411e-05 1.71891240e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:58 -406.381832* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735953 Iterations: 302 Function evaluations: 551 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:47 -406.381832* 0.0008 FIRE: 1 16:12:47 -406.381832* 0.0008 FIRE: 2 16:12:47 -406.381834* 0.0008 FIRE: 3 16:12:47 -406.381835* 0.0007 FIRE: 4 16:12:48 -406.381838* 0.0007 FIRE: 5 16:12:48 -406.381840* 0.0007 FIRE: 6 16:12:48 -406.381843* 0.0006 FIRE: 7 16:12:48 -406.381847* 0.0006 FIRE: 8 16:12:48 -406.381850* 0.0005 FIRE: 9 16:12:48 -406.381854* 0.0005 FIRE: 10 16:12:48 -406.381859* 0.0005 FIRE: 11 16:12:48 -406.381863* 0.0005 FIRE: 12 16:12:48 -406.381867* 0.0005 FIRE: 13 16:12:48 -406.381870* 0.0004 FIRE: 14 16:12:48 -406.381872* 0.0003 FIRE: 15 16:12:48 -406.381873* 0.0002 FIRE: 16 16:12:48 -406.381873* 0.0002 FIRE: 17 16:12:49 -406.381873* 0.0002 FIRE: 18 16:12:49 -406.381873* 0.0002 FIRE: 19 16:12:49 -406.381873* 0.0002 FIRE: 20 16:12:49 -406.381873* 0.0002 Optimization terminated successfully. Current function value: 0.735911 Iterations: 212 Function evaluations: 475 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.735911016345085 Vacancy Formation Energy (unrelaxed): 0.8100617544495776 Unrelaxed Cell Volume: 5080.410583666027 Relaxed Cell Volume: 5078.798174380895 Relaxation Volume: 1.612409285132344 Relaxed Cell Vector: [17.189066931349355, 2.8502017321591894e-05, 17.189067242685404, 4.026160294755749e-05, 4.733431830113666e-05, 17.189067572646316] Unrelaxed Cell Vector: [17.19093918800354, 0.0, 17.19093918800354, 0.0, 0.0, 17.19093918800354] Relaxed Cell: [[1.71890669e+01 0.00000000e+00 0.00000000e+00] [2.85020173e-05 1.71890672e+01 0.00000000e+00] [4.02616029e-05 4.73343183e-05 1.71890676e+01]] Unrelaxed Cell: [[17.19093919 0. 0. ] [ 0. 17.19093919 0. ] [ 0. 0. 17.19093919]] Supercell Size: 6 Unrelaxed Cell: [[20.62912703 0. 0. ] [ 0. 20.62912703 0. ] [ 0. 0. 20.62912703]] Unrelaxed Cell Vector: [20.629127025604248, 0.0, 20.629127025604248, 0.0, 0.0, 20.629127025604248] Unrelaxed Cell Energy: -706.3248304095705 Energy of Unrelaxed Cell With Vacancy: -706.3248304095705 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:22 -703.879757* 0.1047 FIRE: 1 16:13:22 -703.881261* 0.1036 FIRE: 2 16:13:22 -703.884197* 0.1013 FIRE: 3 16:13:22 -703.888431* 0.0980 FIRE: 4 16:13:22 -703.893765* 0.0936 FIRE: 5 16:13:22 -703.899956* 0.0882 FIRE: 6 16:13:22 -703.906722* 0.0817 FIRE: 7 16:13:22 -703.913762* 0.0744 FIRE: 8 16:13:22 -703.921498* 0.0653 FIRE: 9 16:13:22 -703.929520* 0.0541 FIRE: 10 16:13:22 -703.937193* 0.0408 FIRE: 11 16:13:22 -703.943657* 0.0253 FIRE: 12 16:13:22 -703.947931* 0.0212 FIRE: 13 16:13:22 -703.951331* 0.0167 FIRE: 14 16:13:23 -703.951574* 0.0243 FIRE: 15 16:13:23 -703.951636* 0.0239 FIRE: 16 16:13:23 -703.951757* 0.0232 FIRE: 17 16:13:23 -703.951929* 0.0220 FIRE: 18 16:13:23 -703.952143* 0.0205 FIRE: 19 16:13:23 -703.952386* 0.0187 FIRE: 20 16:13:23 -703.952646* 0.0166 FIRE: 21 16:13:23 -703.952906* 0.0143 FIRE: 22 16:13:23 -703.953180* 0.0116 FIRE: 23 16:13:23 -703.953447* 0.0083 FIRE: 24 16:13:23 -703.953677* 0.0047 FIRE: 25 16:13:23 -703.953841* 0.0027 FIRE: 26 16:13:23 -703.953914* 0.0028 FIRE: 27 16:13:23 -703.953898* 0.0058 FIRE: 28 16:13:23 -703.953901* 0.0057 FIRE: 29 16:13:23 -703.953909* 0.0055 FIRE: 30 16:13:24 -703.953920* 0.0053 FIRE: 31 16:13:24 -703.953933* 0.0050 FIRE: 32 16:13:24 -703.953949* 0.0046 FIRE: 33 16:13:24 -703.953965* 0.0041 FIRE: 34 16:13:24 -703.953982* 0.0036 FIRE: 35 16:13:24 -703.954001* 0.0030 FIRE: 36 16:13:24 -703.954019* 0.0023 FIRE: 37 16:13:24 -703.954036* 0.0015 FIRE: 38 16:13:24 -703.954050* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735748 Iterations: 355 Function evaluations: 650 Current VFE: 0.7357483866016992 Energy of Supercell: -706.3248304095705 Unrelaxed Cell Volume: 8778.949488574903 Current Relaxed Cell Volume: 8777.334201508187 Current Relaxation Volume: 1.6152870667156094 Current Cell: [[ 2.06278611e+01 0.00000000e+00 0.00000000e+00] [ 7.90648121e-07 2.06278614e+01 0.00000000e+00] [-1.01940137e-07 -6.36592526e-07 2.06278627e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:14:05 -703.954071* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735748 Iterations: 117 Function evaluations: 286 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:14:25 -703.954071* 0.0009 FIRE: 1 16:14:25 -703.954071* 0.0009 FIRE: 2 16:14:25 -703.954072* 0.0009 FIRE: 3 16:14:25 -703.954073* 0.0009 FIRE: 4 16:14:26 -703.954075* 0.0008 FIRE: 5 16:14:26 -703.954077* 0.0008 FIRE: 6 16:14:26 -703.954079* 0.0008 FIRE: 7 16:14:26 -703.954081* 0.0007 FIRE: 8 16:14:26 -703.954084* 0.0006 FIRE: 9 16:14:26 -703.954087* 0.0005 FIRE: 10 16:14:26 -703.954090* 0.0005 FIRE: 11 16:14:26 -703.954093* 0.0004 FIRE: 12 16:14:26 -703.954096* 0.0004 FIRE: 13 16:14:26 -703.954100* 0.0003 FIRE: 14 16:14:26 -703.954102* 0.0003 FIRE: 15 16:14:26 -703.954104* 0.0003 FIRE: 16 16:14:26 -703.954105* 0.0004 FIRE: 17 16:14:27 -703.954105* 0.0003 FIRE: 18 16:14:27 -703.954105* 0.0003 FIRE: 19 16:14:27 -703.954105* 0.0003 FIRE: 20 16:14:27 -703.954105* 0.0003 Optimization terminated successfully. Current function value: 0.735714 Iterations: 200 Function evaluations: 465 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.7357140179195767 Vacancy Formation Energy (unrelaxed): 0.8100617544478155 Unrelaxed Cell Volume: 8778.949488574903 Relaxed Cell Volume: 8777.334201508187 Relaxation Volume: 1.6152870667156094 Relaxed Cell Vector: [20.62782731093935, 8.091195060793126e-07, 20.627825576577944, -1.0106139727424364e-07, -6.480923928468641e-07, 20.62782698097596] Unrelaxed Cell Vector: [20.629127025604248, 0.0, 20.629127025604248, 0.0, 0.0, 20.629127025604248] Relaxed Cell: [[ 2.06278273e+01 0.00000000e+00 0.00000000e+00] [ 8.09119506e-07 2.06278256e+01 0.00000000e+00] [-1.01061397e-07 -6.48092393e-07 2.06278270e+01]] Unrelaxed Cell: [[20.62912703 0. 0. ] [ 0. 20.62912703 0. ] [ 0. 0. 20.62912703]] Supercell Size: 7 Unrelaxed Cell: [[24.06731486 0. 0. ] [ 0. 24.06731486 0. ] [ 0. 0. 24.06731486]] Unrelaxed Cell Vector: [24.067314863204956, 0.0, 24.067314863204956, 0.0, 0.0, 24.067314863204956] Unrelaxed Cell Energy: -1121.6176705112416 Energy of Unrelaxed Cell With Vacancy: -1121.6176705112416 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:01 -1119.172598* 0.1047 FIRE: 1 16:15:02 -1119.174101* 0.1036 FIRE: 2 16:15:02 -1119.177037* 0.1013 FIRE: 3 16:15:02 -1119.181271* 0.0980 FIRE: 4 16:15:02 -1119.186605* 0.0936 FIRE: 5 16:15:02 -1119.192796* 0.0882 FIRE: 6 16:15:02 -1119.199562* 0.0817 FIRE: 7 16:15:02 -1119.206602* 0.0744 FIRE: 8 16:15:02 -1119.214338* 0.0653 FIRE: 9 16:15:02 -1119.222360* 0.0541 FIRE: 10 16:15:02 -1119.230034* 0.0408 FIRE: 11 16:15:02 -1119.236498* 0.0253 FIRE: 12 16:15:02 -1119.240773* 0.0212 FIRE: 13 16:15:03 -1119.244177* 0.0167 FIRE: 14 16:15:03 -1119.244429* 0.0243 FIRE: 15 16:15:03 -1119.244491* 0.0239 FIRE: 16 16:15:03 -1119.244612* 0.0232 FIRE: 17 16:15:03 -1119.244785* 0.0220 FIRE: 18 16:15:03 -1119.245000* 0.0205 FIRE: 19 16:15:03 -1119.245244* 0.0187 FIRE: 20 16:15:03 -1119.245503* 0.0166 FIRE: 21 16:15:03 -1119.245765* 0.0143 FIRE: 22 16:15:03 -1119.246039* 0.0115 FIRE: 23 16:15:03 -1119.246305* 0.0083 FIRE: 24 16:15:03 -1119.246535* 0.0047 FIRE: 25 16:15:04 -1119.246698* 0.0027 FIRE: 26 16:15:04 -1119.246771* 0.0028 FIRE: 27 16:15:04 -1119.246756* 0.0058 FIRE: 28 16:15:04 -1119.246760* 0.0058 FIRE: 29 16:15:04 -1119.246768* 0.0056 FIRE: 30 16:15:04 -1119.246779* 0.0053 FIRE: 31 16:15:04 -1119.246793* 0.0050 FIRE: 32 16:15:04 -1119.246809* 0.0046 FIRE: 33 16:15:04 -1119.246827* 0.0042 FIRE: 34 16:15:04 -1119.246845* 0.0037 FIRE: 35 16:15:04 -1119.246865* 0.0031 FIRE: 36 16:15:04 -1119.246884* 0.0023 FIRE: 37 16:15:05 -1119.246903* 0.0015 FIRE: 38 16:15:05 -1119.246918* 0.0008 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735727 Iterations: 277 Function evaluations: 537 Current VFE: 0.7357274775577025 Energy of Supercell: -1121.6176705112416 Unrelaxed Cell Volume: 13940.646641579593 Current Relaxed Cell Volume: 13939.033927058887 Current Relaxation Volume: 1.6127145207065041 Current Cell: [[ 2.40663866e+01 0.00000000e+00 0.00000000e+00] [-2.65961184e-07 2.40663861e+01 0.00000000e+00] [ 6.32608147e-08 1.92143752e-06 2.40663876e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:15:48 -1119.246932* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.735727 Iterations: 108 Function evaluations: 278 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:16:13 -1119.246932* 0.0009 FIRE: 1 16:16:13 -1119.246932* 0.0009 FIRE: 2 16:16:13 -1119.246933* 0.0009 FIRE: 3 16:16:13 -1119.246935* 0.0008 FIRE: 4 16:16:13 -1119.246937* 0.0008 FIRE: 5 16:16:13 -1119.246939* 0.0008 FIRE: 6 16:16:13 -1119.246942* 0.0007 FIRE: 7 16:16:13 -1119.246945* 0.0007 FIRE: 8 16:16:13 -1119.246949* 0.0006 FIRE: 9 16:16:14 -1119.246953* 0.0005 FIRE: 10 16:16:14 -1119.246957* 0.0005 FIRE: 11 16:16:14 -1119.246962* 0.0004 FIRE: 12 16:16:14 -1119.246967* 0.0004 FIRE: 13 16:16:14 -1119.246972* 0.0004 FIRE: 14 16:16:14 -1119.246976* 0.0003 FIRE: 15 16:16:14 -1119.246980* 0.0003 FIRE: 16 16:16:14 -1119.246983* 0.0004 FIRE: 17 16:16:14 -1119.246984* 0.0003 FIRE: 18 16:16:14 -1119.246984* 0.0003 FIRE: 19 16:16:14 -1119.246984* 0.0003 FIRE: 20 16:16:14 -1119.246984* 0.0003 Optimization terminated successfully. Current function value: 0.735675 Iterations: 173 Function evaluations: 429 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7356750585640839 Vacancy Formation Energy (unrelaxed): 0.810061754448725 Unrelaxed Cell Volume: 13940.646641579593 Relaxed Cell Volume: 13939.033927058887 Relaxation Volume: 1.6127145207065041 Relaxed Cell Vector: [24.066361331338527, -2.677926265636379e-07, 24.066360987520092, 6.249159786629259e-08, 1.975000820436792e-06, 24.066363436957495] Unrelaxed Cell Vector: [24.067314863204956, 0.0, 24.067314863204956, 0.0, 0.0, 24.067314863204956] Relaxed Cell: [[ 2.40663613e+01 0.00000000e+00 0.00000000e+00] [-2.67792627e-07 2.40663610e+01 0.00000000e+00] [ 6.24915979e-08 1.97500082e-06 2.40663634e+01]] Unrelaxed Cell: [[24.06731486 0. 0. ] [ 0. 24.06731486 0. ] [ 0. 0. 24.06731486]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8100617544495776, 0.8100617544478155, 0.810061754448725] Formation Energy By Size: [0.735911016345085, 0.7357140179195767, 0.7356750585640839] Relaxation Volume By Size: [1.612409285132344, 1.6152870667156094, 1.6127145207065041] [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: [0.81006175 0.81006175] Fitting Results: (array([8.10061754e-01, 5.22825260e-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: [0.73591102 0.73571402] Fitting Results: (array([0.73544342, 0.05845008]), 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: [1.61240929 1.61528707] Fitting Results: (array([ 1.61924006, -0.85384728]), 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: [0.81006175 0.81006175] Fitting Results: (array([ 8.10061754e-01, -5.30515321e-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: [0.73571402 0.73567506] Fitting Results: (array([0.7356088 , 0.02272772]), 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: [1.61528707 1.61271452] Fitting Results: (array([1.60833917, 1.50074637]), 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: [0.81006175 0.81006175 0.81006175] Fitting Results: (array([8.10061754e-01, 2.17073532e-10]), array([9.2251735e-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: [0.73591102 0.73571402 0.73567506] Fitting Results: (array([0.73551756, 0.04808117]), array([1.06085744e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.61240929 1.61528707 1.61271452] Fitting Results: (array([ 1.61435322, -0.17039353]), array([4.60902092e-06]), 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: [0.81006175 0.81006175 0.81006175] Fitting Results: (array([ 8.10061754e-01, -6.18032022e-09, 2.72721783e-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: [0.73591102 0.73571402 0.73567506] Fitting Results: (array([ 0.73578218, -0.16886117, 0.92482821]), 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: [1.61240929 1.61528707 1.61271452] Fitting Results: (array([ 1.59691081, 14.12908336, -60.95886833]), 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: [0.81006175 0.81006175 0.81006175] Fitting Results: (array([ 8.10061754e-01, -3.10783344e-09, 6.39329783e-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: [0.73591102 0.73571402 0.73567506] Fitting Results: (array([ 0.7357346 , -0.06466992, 2.16803445]), 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: [1.61240929 1.61528707 1.61271452] Fitting Results: (array([ 1.60004671, 7.26145016, -142.90321672]), 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: [0.81006175 0.81006175 0.81006175] Fitting Results: (array([ 8.10061754e-01, -2.09375734e-09, 2.07179385e-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: [0.73591102 0.73571402 0.73567506] Fitting Results: (array([ 0.73570363, -0.03028153, 7.02567058]), 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: [1.61240929 1.61528707 1.61271452] Fitting Results: (array([ 1.60208865, 4.99478373, -463.08808615]), 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: [[0.810061754445395, 0.8100617544502717], [0.8100617544475816], [0.8100617544553846], [0.8100617544539818], [0.8100617544530686]] Formation Energy Fits By Size: [[0.7354434156867358, 0.7356087969830882], [0.7355175557203105], [0.7357821806002321], [0.7357346046851213], [0.7357036257080615]] Relaxation Volume Fits By Size: [[1.6192400633959192, 1.6083391668642468], [1.6143532179504072], [1.5969108075971694], [1.6000467131648732], [1.6020886527979203]] [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" 0.8100617544502717 "source-unit" "eV" "source-std-uncert-value" 5.241899361863059e-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" 3.438187837600708 "source-unit" "angstrom" } "host-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "host-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.63501118150377 "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" 3.438187837600708 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } } { "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" 0.7356087969830882 "source-unit" "eV" "source-std-uncert-value" 0.00018113428605843486 } "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" 3.438187837600708 "source-unit" "angstrom" } "host-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "host-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.63501118150377 "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" 3.438187837600708 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6083391668642468 "source-unit" "angstrom^3" "source-std-uncert-value" 0.044645836764570346 } "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" 3.438187837600708 "source-unit" "angstrom" } "host-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "host-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } } ]