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 EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005 [3.5196183800697343] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07847352 0. 0. ] [ 0. 14.07847352 0. ] [ 0. 0. 14.07847352]] Unrelaxed Cell Vector: [14.078473520278937, 0.0, 14.078473520278937, 0.0, 0.0, 14.078473520278937] Unrelaxed Cell Energy: -1139.199303792455 Energy of Unrelaxed Cell With Vacancy: -1139.199303792455 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:50 -1132.981469* 0.3145 FIRE: 1 14:02:50 -1132.990057* 0.2794 FIRE: 2 14:02:50 -1133.009229* 0.2132 FIRE: 3 14:02:50 -1133.027112* 0.1247 FIRE: 4 14:02:50 -1133.036589* 0.0569 FIRE: 5 14:02:50 -1133.037066* 0.0636 FIRE: 6 14:02:50 -1133.037840* 0.0608 FIRE: 7 14:02:50 -1133.038458* 0.0555 FIRE: 8 14:02:50 -1133.039504* 0.0477 FIRE: 9 14:02:50 -1133.040833* 0.0401 FIRE: 10 14:02:50 -1133.041941* 0.0326 FIRE: 11 14:02:50 -1133.042862* 0.0242 FIRE: 12 14:02:50 -1133.043268* 0.0154 FIRE: 13 14:02:50 -1133.043611* 0.0135 FIRE: 14 14:02:50 -1133.043593* 0.0260 FIRE: 15 14:02:50 -1133.043610* 0.0257 FIRE: 16 14:02:50 -1133.043642* 0.0251 FIRE: 17 14:02:50 -1133.043806* 0.0242 FIRE: 18 14:02:50 -1133.043749* 0.0231 FIRE: 19 14:02:50 -1133.043818* 0.0217 FIRE: 20 14:02:50 -1133.043719* 0.0200 FIRE: 21 14:02:50 -1133.043681* 0.0182 FIRE: 22 14:02:50 -1133.043825* 0.0159 FIRE: 23 14:02:50 -1133.043683* 0.0132 FIRE: 24 14:02:50 -1133.043656* 0.0101 FIRE: 25 14:02:50 -1133.043794* 0.0066 FIRE: 26 14:02:50 -1133.043920* 0.0067 FIRE: 27 14:02:50 -1133.043976* 0.0078 FIRE: 28 14:02:50 -1133.044024* 0.0087 FIRE: 29 14:02:50 -1133.044074* 0.0087 FIRE: 30 14:02:50 -1133.044191* 0.0076 FIRE: 31 14:02:50 -1133.044310* 0.0069 FIRE: 32 14:02:50 -1133.044351* 0.0050 FIRE: 33 14:02:50 -1133.044342* 0.0028 FIRE: 34 14:02:50 -1133.044344* 0.0028 FIRE: 35 14:02:50 -1133.044346* 0.0026 FIRE: 36 14:02:50 -1133.044349* 0.0025 FIRE: 37 14:02:50 -1133.044352* 0.0023 FIRE: 38 14:02:50 -1133.044356* 0.0020 FIRE: 39 14:02:50 -1133.044360* 0.0018 FIRE: 40 14:02:50 -1133.044363* 0.0015 FIRE: 41 14:02:50 -1133.044483* 0.0014 FIRE: 42 14:02:50 -1133.044486* 0.0012 FIRE: 43 14:02:50 -1133.044489* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702604 Iterations: 363 Function evaluations: 684 Current VFE: 1.7026040371486033 Energy of Supercell: -1139.199303792455 Unrelaxed Cell Volume: 2790.4015530934507 Current Relaxed Cell Volume: 2787.989461672119 Current Relaxation Volume: 2.412091421331752 Current Cell: [[ 1.40746647e+01 0.00000000e+00 0.00000000e+00] [ 7.30573482e-06 1.40746647e+01 0.00000000e+00] [-1.36312751e-05 1.17969948e-04 1.40739179e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:53 -1133.046702* 0.0012 FIRE: 1 14:02:53 -1133.046703* 0.0011 FIRE: 2 14:02:53 -1133.046704* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702598 Iterations: 262 Function evaluations: 497 Current VFE: 1.7025984697663716 Energy of Supercell: -1139.199303792455 Unrelaxed Cell Volume: 2790.4015530934507 Current Relaxed Cell Volume: 2787.9999614649255 Current Relaxation Volume: 2.4015916285252388 Current Cell: [[ 1.40746819e+01 0.00000000e+00 0.00000000e+00] [ 7.21175273e-06 1.40746819e+01 0.00000000e+00] [-1.38504181e-05 1.18136823e-04 1.40739364e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:55 -1133.046708* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.702598 Iterations: 226 Function evaluations: 449 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:02:57 -1133.046708* 0.0008 FIRE: 1 14:02:57 -1133.046708* 0.0008 FIRE: 2 14:02:57 -1133.046709* 0.0006 FIRE: 3 14:02:57 -1133.046710* 0.0004 FIRE: 4 14:02:57 -1133.046710* 0.0003 FIRE: 5 14:02:57 -1133.046710* 0.0003 FIRE: 6 14:02:57 -1133.046711* 0.0003 FIRE: 7 14:02:57 -1133.046711* 0.0003 FIRE: 8 14:02:57 -1133.046711* 0.0003 FIRE: 9 14:02:57 -1133.046711* 0.0003 FIRE: 10 14:02:57 -1133.046711* 0.0003 FIRE: 11 14:02:57 -1133.046711* 0.0002 FIRE: 12 14:02:57 -1133.046711* 0.0002 FIRE: 13 14:02:57 -1133.046701* 0.0002 FIRE: 14 14:02:57 -1133.046701* 0.0001 FIRE: 15 14:02:57 -1133.046701* 0.0001 FIRE: 16 14:02:57 -1133.046701* 0.0001 FIRE: 17 14:02:57 -1133.046701* 0.0001 FIRE: 18 14:02:57 -1133.046701* 0.0001 FIRE: 19 14:02:57 -1133.046701* 0.0001 FIRE: 20 14:02:57 -1133.046701* 0.0001 Optimization terminated successfully. Current function value: 1.702583 Iterations: 581 Function evaluations: 1092 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.7025827422673956 Vacancy Formation Energy (unrelaxed): 1.7678372869695522 Unrelaxed Cell Volume: 2790.4015530934507 Relaxed Cell Volume: 2787.9999614649255 Relaxation Volume: 2.4015916285252388 Relaxed Cell Vector: [14.07479253418279, 6.931663206701729e-06, 14.074793527192092, -1.3907658419624578e-05, 0.00011869633301762539, 14.07390567569181] Unrelaxed Cell Vector: [14.078473520278937, 0.0, 14.078473520278937, 0.0, 0.0, 14.078473520278937] Relaxed Cell: [[ 1.40747925e+01 0.00000000e+00 0.00000000e+00] [ 6.93166321e-06 1.40747935e+01 0.00000000e+00] [-1.39076584e-05 1.18696333e-04 1.40739057e+01]] Unrelaxed Cell: [[14.07847352 0. 0. ] [ 0. 14.07847352 0. ] [ 0. 0. 14.07847352]] Supercell Size: 5 Unrelaxed Cell: [[17.5980919 0. 0. ] [ 0. 17.5980919 0. ] [ 0. 0. 17.5980919]] Unrelaxed Cell Vector: [17.59809190034867, 0.0, 17.59809190034867, 0.0, 0.0, 17.59809190034867] Unrelaxed Cell Energy: -2224.998640219794 Energy of Unrelaxed Cell With Vacancy: -2224.998640219794 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:02 -2218.780806* 0.3145 FIRE: 1 14:03:02 -2218.787420* 0.2794 FIRE: 2 14:03:02 -2218.804561* 0.2132 FIRE: 3 14:03:02 -2218.822386* 0.1247 FIRE: 4 14:03:02 -2218.832443* 0.0569 FIRE: 5 14:03:02 -2218.832979* 0.0636 FIRE: 6 14:03:02 -2218.833928* 0.0608 FIRE: 7 14:03:02 -2218.834952* 0.0555 FIRE: 8 14:03:02 -2218.836057* 0.0477 FIRE: 9 14:03:02 -2218.837386* 0.0401 FIRE: 10 14:03:02 -2218.838321* 0.0326 FIRE: 11 14:03:02 -2218.839127* 0.0243 FIRE: 12 14:03:02 -2218.839301* 0.0154 FIRE: 13 14:03:02 -2218.840049* 0.0135 FIRE: 14 14:03:02 -2218.840087* 0.0260 FIRE: 15 14:03:02 -2218.840104* 0.0257 FIRE: 16 14:03:02 -2218.840137* 0.0251 FIRE: 17 14:03:02 -2218.840184* 0.0242 FIRE: 18 14:03:02 -2218.840011* 0.0231 FIRE: 19 14:03:02 -2218.840081* 0.0217 FIRE: 20 14:03:02 -2218.839983* 0.0200 FIRE: 21 14:03:02 -2218.839946* 0.0182 FIRE: 22 14:03:02 -2218.839802* 0.0159 FIRE: 23 14:03:02 -2218.839895* 0.0132 FIRE: 24 14:03:02 -2218.839408* 0.0101 FIRE: 25 14:03:02 -2218.839264* 0.0066 FIRE: 26 14:03:02 -2218.839226* 0.0067 FIRE: 27 14:03:02 -2218.839237* 0.0078 FIRE: 28 14:03:02 -2218.839014* 0.0087 FIRE: 29 14:03:02 -2218.839145* 0.0088 FIRE: 30 14:03:02 -2218.839579* 0.0078 FIRE: 31 14:03:02 -2218.839671* 0.0069 FIRE: 32 14:03:02 -2218.839865* 0.0048 FIRE: 33 14:03:02 -2218.839954* 0.0019 FIRE: 34 14:03:02 -2218.839956* 0.0019 FIRE: 35 14:03:02 -2218.839958* 0.0018 FIRE: 36 14:03:02 -2218.839962* 0.0017 FIRE: 37 14:03:02 -2218.839966* 0.0015 FIRE: 38 14:03:02 -2218.839970* 0.0013 FIRE: 39 14:03:02 -2218.839975* 0.0012 FIRE: 40 14:03:02 -2218.839979* 0.0011 FIRE: 41 14:03:02 -2218.840042* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703570 Iterations: 268 Function evaluations: 523 Current VFE: 1.7035700491028365 Energy of Supercell: -2224.998640219794 Unrelaxed Cell Volume: 5450.00303338564 Current Relaxed Cell Volume: 5445.358693444861 Current Relaxation Volume: 4.644339940778991 Current Cell: [[ 1.75930861e+01 0.00000000e+00 0.00000000e+00] [ 9.33216003e-05 1.75931026e+01 0.00000000e+00] [ 1.49860582e-04 -1.00478032e-04 1.75930861e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:06 -2218.845073* 0.0012 FIRE: 1 14:03:06 -2218.845045* 0.0011 FIRE: 2 14:03:06 -2218.845047* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703569 Iterations: 445 Function evaluations: 812 Current VFE: 1.703568538696345 Energy of Supercell: -2224.998640219794 Unrelaxed Cell Volume: 5450.00303338564 Current Relaxed Cell Volume: 5445.355879668055 Current Relaxation Volume: 4.6471537175848425 Current Cell: [[ 1.75930832e+01 0.00000000e+00 0.00000000e+00] [ 9.38949550e-05 1.75930998e+01 0.00000000e+00] [ 1.52945759e-04 -1.03141320e-04 1.75930827e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:12 -2218.845074* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.703569 Iterations: 242 Function evaluations: 522 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:16 -2218.845074* 0.0009 FIRE: 1 14:03:16 -2218.845046* 0.0008 FIRE: 2 14:03:16 -2218.845038* 0.0007 FIRE: 3 14:03:16 -2218.845041* 0.0006 FIRE: 4 14:03:16 -2218.845024* 0.0005 FIRE: 5 14:03:16 -2218.845026* 0.0004 FIRE: 6 14:03:16 -2218.845028* 0.0003 FIRE: 7 14:03:16 -2218.844991* 0.0003 FIRE: 8 14:03:16 -2218.844973* 0.0003 FIRE: 9 14:03:16 -2218.844916* 0.0003 FIRE: 10 14:03:16 -2218.844703* 0.0003 FIRE: 11 14:03:16 -2218.844703* 0.0003 FIRE: 12 14:03:16 -2218.844703* 0.0003 FIRE: 13 14:03:16 -2218.844703* 0.0002 FIRE: 14 14:03:16 -2218.844694* 0.0002 FIRE: 15 14:03:16 -2218.844684* 0.0002 FIRE: 16 14:03:16 -2218.844684* 0.0002 FIRE: 17 14:03:16 -2218.844684* 0.0001 FIRE: 18 14:03:16 -2218.844675* 0.0001 FIRE: 19 14:03:16 -2218.844655* 0.0001 FIRE: 20 14:03:16 -2218.844655* 0.0001 Optimization terminated successfully. Current function value: 1.703599 Iterations: 437 Function evaluations: 825 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.703599386039059 Vacancy Formation Energy (unrelaxed): 1.7678372869504528 Unrelaxed Cell Volume: 5450.00303338564 Relaxed Cell Volume: 5445.355879668055 Relaxation Volume: 4.6471537175848425 Relaxed Cell Vector: [17.592657296746573, 9.711546141947895e-05, 17.59267134580356, 0.00014757063480442688, -0.00010414142494030785, 17.59265719827629] Unrelaxed Cell Vector: [17.59809190034867, 0.0, 17.59809190034867, 0.0, 0.0, 17.59809190034867] Relaxed Cell: [[ 1.75926573e+01 0.00000000e+00 0.00000000e+00] [ 9.71154614e-05 1.75926713e+01 0.00000000e+00] [ 1.47570635e-04 -1.04141425e-04 1.75926572e+01]] Unrelaxed Cell: [[17.5980919 0. 0. ] [ 0. 17.5980919 0. ] [ 0. 0. 17.5980919]] Supercell Size: 6 Unrelaxed Cell: [[21.11771028 0. 0. ] [ 0. 21.11771028 0. ] [ 0. 0. 21.11771028]] Unrelaxed Cell Vector: [21.117710280418407, 0.0, 21.117710280418407, 0.0, 0.0, 21.117710280418407] Unrelaxed Cell Energy: -3844.797650298232 Energy of Unrelaxed Cell With Vacancy: -3844.797650298232 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:22 -3838.579816* 0.3145 FIRE: 1 14:03:22 -3838.585676* 0.2794 FIRE: 2 14:03:22 -3838.599683* 0.2132 FIRE: 3 14:03:22 -3838.617101* 0.1247 FIRE: 4 14:03:22 -3838.626869* 0.0569 FIRE: 5 14:03:22 -3838.627637* 0.0636 FIRE: 6 14:03:22 -3838.627947* 0.0608 FIRE: 7 14:03:22 -3838.629145* 0.0555 FIRE: 8 14:03:22 -3838.630366* 0.0477 FIRE: 9 14:03:22 -3838.632101* 0.0401 FIRE: 10 14:03:22 -3838.632978* 0.0326 FIRE: 11 14:03:22 -3838.633900* 0.0243 FIRE: 12 14:03:22 -3838.634365* 0.0154 FIRE: 13 14:03:22 -3838.634358* 0.0135 FIRE: 14 14:03:22 -3838.634512* 0.0260 FIRE: 15 14:03:22 -3838.634529* 0.0257 FIRE: 16 14:03:22 -3838.634562* 0.0251 FIRE: 17 14:03:22 -3838.634725* 0.0242 FIRE: 18 14:03:22 -3838.634901* 0.0231 FIRE: 19 14:03:22 -3838.634738* 0.0217 FIRE: 20 14:03:22 -3838.634698* 0.0200 FIRE: 21 14:03:22 -3838.634662* 0.0182 FIRE: 22 14:03:22 -3838.634285* 0.0159 FIRE: 23 14:03:22 -3838.634146* 0.0132 FIRE: 24 14:03:22 -3838.634123* 0.0101 FIRE: 25 14:03:22 -3838.633514* 0.0066 FIRE: 26 14:03:22 -3838.633186* 0.0067 FIRE: 27 14:03:22 -3838.632733* 0.0078 FIRE: 28 14:03:22 -3838.632336* 0.0087 FIRE: 29 14:03:22 -3838.632004* 0.0088 FIRE: 30 14:03:22 -3838.632383* 0.0078 FIRE: 31 14:03:22 -3838.632423* 0.0069 FIRE: 32 14:03:22 -3838.632626* 0.0049 FIRE: 33 14:03:22 -3838.632962* 0.0018 FIRE: 34 14:03:22 -3838.633190* 0.0051 FIRE: 35 14:03:22 -3838.633194* 0.0049 FIRE: 36 14:03:22 -3838.633202* 0.0045 FIRE: 37 14:03:22 -3838.633096* 0.0039 FIRE: 38 14:03:22 -3838.633108* 0.0033 FIRE: 39 14:03:22 -3838.633119* 0.0027 FIRE: 40 14:03:22 -3838.633071* 0.0019 FIRE: 41 14:03:22 -3838.633254* 0.0013 FIRE: 42 14:03:22 -3838.633261* 0.0018 FIRE: 43 14:03:22 -3838.633267* 0.0022 FIRE: 44 14:03:23 -3838.633274* 0.0023 FIRE: 45 14:03:23 -3838.633513* 0.0020 FIRE: 46 14:03:23 -3838.633404* 0.0017 FIRE: 47 14:03:23 -3838.633699* 0.0012 FIRE: 48 14:03:23 -3838.633584* 0.0012 FIRE: 49 14:03:23 -3838.633584* 0.0012 FIRE: 50 14:03:23 -3838.633585* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704953 Iterations: 258 Function evaluations: 525 Current VFE: 1.7049527294266227 Energy of Supercell: -3844.797650298232 Unrelaxed Cell Volume: 9417.605241690393 Current Relaxed Cell Volume: 9410.438802549163 Current Relaxation Volume: 7.166439141230512 Current Cell: [[ 2.11123551e+01 0.00000000e+00 0.00000000e+00] [-4.59435930e-05 2.11123207e+01 0.00000000e+00] [ 1.35466079e-04 1.76618323e-04 2.11123811e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:28 -3838.642700* 0.0024 FIRE: 1 14:03:28 -3838.642702* 0.0021 FIRE: 2 14:03:28 -3838.642684* 0.0017 FIRE: 3 14:03:28 -3838.642658* 0.0012 FIRE: 4 14:03:28 -3838.642621* 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704906 Iterations: 298 Function evaluations: 577 Current VFE: 1.7049063809954532 Energy of Supercell: -3844.797650298232 Unrelaxed Cell Volume: 9417.605241690393 Current Relaxed Cell Volume: 9411.818159002778 Current Relaxation Volume: 5.787082687615111 Current Cell: [[ 2.11140794e+01 0.00000000e+00 0.00000000e+00] [-4.54413636e-05 2.11119600e+01 0.00000000e+00] [ 1.36998935e-04 1.79052349e-04 2.11141121e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:34 -3838.642747* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.704906 Iterations: 346 Function evaluations: 699 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:03:41 -3838.642747* 0.0009 FIRE: 1 14:03:41 -3838.642732* 0.0008 FIRE: 2 14:03:41 -3838.642733* 0.0007 FIRE: 3 14:03:41 -3838.642734* 0.0005 FIRE: 4 14:03:41 -3838.642720* 0.0005 FIRE: 5 14:03:41 -3838.642721* 0.0004 FIRE: 6 14:03:41 -3838.642711* 0.0003 FIRE: 7 14:03:41 -3838.642693* 0.0002 FIRE: 8 14:03:41 -3838.642683* 0.0002 FIRE: 9 14:03:41 -3838.642635* 0.0002 FIRE: 10 14:03:41 -3838.642606* 0.0003 FIRE: 11 14:03:41 -3838.642606* 0.0003 FIRE: 12 14:03:41 -3838.642606* 0.0003 FIRE: 13 14:03:41 -3838.642606* 0.0003 FIRE: 14 14:03:41 -3838.642606* 0.0002 FIRE: 15 14:03:41 -3838.642587* 0.0002 FIRE: 16 14:03:41 -3838.642587* 0.0001 FIRE: 17 14:03:41 -3838.642587* 0.0001 FIRE: 18 14:03:41 -3838.642587* 0.0001 FIRE: 19 14:03:41 -3838.642587* 0.0001 FIRE: 20 14:03:41 -3838.642553* 0.0001 Optimization terminated successfully. Current function value: 1.705043 Iterations: 353 Function evaluations: 708 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.7050430384583706 Vacancy Formation Energy (unrelaxed): 1.767837286955455 Unrelaxed Cell Volume: 9417.605241690393 Relaxed Cell Volume: 9411.818159002778 Relaxation Volume: 5.787082687615111 Relaxed Cell Vector: [21.113975850668385, -4.560600567362686e-05, 21.112080328015878, 0.00013812408040400804, 0.0001804555036207472, 21.11397123933571] Unrelaxed Cell Vector: [21.117710280418407, 0.0, 21.117710280418407, 0.0, 0.0, 21.117710280418407] Relaxed Cell: [[ 2.11139759e+01 0.00000000e+00 0.00000000e+00] [-4.56060057e-05 2.11120803e+01 0.00000000e+00] [ 1.38124080e-04 1.80455504e-04 2.11139712e+01]] Unrelaxed Cell: [[21.11771028 0. 0. ] [ 0. 21.11771028 0. ] [ 0. 0. 21.11771028]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.7678372869695522, 1.7678372869504528, 1.767837286955455] Formation Energy By Size: [1.7025827422673956, 1.703599386039059, 1.7050430384583706] Relaxation Volume By Size: [2.4015916285252388, 4.6471537175848425, 5.787082687615111] [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: [1.76783729 1.76783729] Fitting Results: (array([1.76783729e+00, 2.50481739e-09]), 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: [1.70258274 1.70359939] Fitting Results: (array([ 1.70466603, -0.13333033]), 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: [2.40159163 4.64715372] Fitting Results: (array([ 7.00315329, -294.49994611]), 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: [1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -1.48420323e-09]), 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: [1.70359939 1.70504304] Fitting Results: (array([ 1.70702608, -0.42833643]), 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: [4.64715372 5.78708269] Fitting Results: (array([ 7.35291918, -338.22068342]), 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: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([1.76783729e+00, 1.49047435e-09]), array([5.51967013e-23]), 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: [1.70258274 1.70359939 1.70504304] Fitting Results: (array([ 1.705704 , -0.20834977]), array([3.01879854e-07]), 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: [2.40159163 4.64715372 5.78708269] Fitting Results: (array([ 7.15698418, -305.61803935]), array([0.00663051]), 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: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -1.87849634e-08, 7.03891972e-08]), 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: [1.70258274 1.70359939 1.70504304] Fitting Results: (array([ 1.70893287, -1.70779548, 5.20554872]), 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: [2.40159163 4.64715372 5.78708269] Fitting Results: (array([ 7.6355115 , -527.840127 , 771.47702084]), 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: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -9.21101141e-09, 1.36062754e-07]), 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: [1.70258274 1.70359939 1.70504304] Fitting Results: (array([ 1.70837755, -0.99976533, 10.06235789]), 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: [2.40159163 4.64715372 5.78708269] Fitting Results: (array([ 7.55321184, -422.90805941, 1491.26985466]), 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: [1.76783729 1.76783729 1.76783729] Fitting Results: (array([ 1.76783729e+00, -6.06613494e-09, 3.62794448e-07]), 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: [1.70258274 1.70359939 1.70504304] Fitting Results: (array([ 1.70801978, -0.76718976, 26.83002859]), 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: [2.40159163 4.64715372 5.78708269] Fitting Results: (array([ 7.50018904, -388.43970294, 3976.28600372]), 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: [[1.7678372869304126, 1.7678372869623264], [1.767837286944449], [1.7678372869881107], [1.7678372869806014], [1.767837286975763]] Formation Energy Fits By Size: [[1.7046660286847377, 1.7070260774958865], [1.7057040041478067], [1.708932871899596], [1.708377554135341], [1.7080197822584744]] Relaxation Volume Fits By Size: [[7.003153286434259, 7.352919184909439], [7.156984181253193], [7.635511500233716], [7.553211839380797], [7.500189036898985]] [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" 1.7678372869623264 "source-unit" "eV" "source-std-uncert-value" 0.00013665746291735803 } "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" 3.5196183800697343 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196183800697343 "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" 4.449997280438147 "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" 3.5196183800697343 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5196183800697343 "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" 1.7070260774958865 "source-unit" "eV" "source-std-uncert-value" 0.0019116851624126456 } "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" 3.5196183800697343 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196183800697343 "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" 4.449997280438147 "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" 3.5196183800697343 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5196183800697343 "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" 7.352919184909439 "source-unit" "angstrom^3" "source-std-uncert-value" 0.2879534766453553 } "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" 3.5196183800697343 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196183800697343 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196183800697343 "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" ] } } ]