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: Cu fcc EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000 [3.615000009536743] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.46000004 0. 0. ] [ 0. 14.46000004 0. ] [ 0. 0. 14.46000004]] Unrelaxed Cell Vector: [14.460000038146973, 0.0, 14.460000038146973, 0.0, 0.0, 14.460000038146973] Unrelaxed Cell Energy: -906.2400007255399 Energy of Unrelaxed Cell With Vacancy: -906.2400007255399 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -901.472851* 0.1335 FIRE: 1 18:33:33 -901.475114* 0.1253 FIRE: 2 18:33:33 -901.479126* 0.1093 FIRE: 3 18:33:33 -901.483998* 0.0868 FIRE: 4 18:33:33 -901.488714* 0.0594 FIRE: 5 18:33:33 -901.492412* 0.0296 FIRE: 6 18:33:33 -901.494645* 0.0258 FIRE: 7 18:33:33 -901.495525* 0.0234 FIRE: 8 18:33:33 -901.495524* 0.0409 FIRE: 9 18:33:33 -901.495625* 0.0399 FIRE: 10 18:33:33 -901.495818* 0.0378 FIRE: 11 18:33:33 -901.496085* 0.0348 FIRE: 12 18:33:33 -901.496403* 0.0309 FIRE: 13 18:33:33 -901.496744* 0.0262 FIRE: 14 18:33:33 -901.497079* 0.0208 FIRE: 15 18:33:33 -901.497382* 0.0150 FIRE: 16 18:33:33 -901.497652* 0.0083 FIRE: 17 18:33:33 -901.497852* 0.0070 FIRE: 18 18:33:33 -901.497949* 0.0066 FIRE: 19 18:33:33 -901.497945* 0.0130 FIRE: 20 18:33:33 -901.497950* 0.0128 FIRE: 21 18:33:33 -901.497960* 0.0125 FIRE: 22 18:33:33 -901.497974* 0.0120 FIRE: 23 18:33:33 -901.497991* 0.0113 FIRE: 24 18:33:33 -901.498011* 0.0105 FIRE: 25 18:33:33 -901.498032* 0.0096 FIRE: 26 18:33:33 -901.498054* 0.0086 FIRE: 27 18:33:33 -901.498078* 0.0073 FIRE: 28 18:33:33 -901.498102* 0.0058 FIRE: 29 18:33:33 -901.498125* 0.0041 FIRE: 30 18:33:33 -901.498144* 0.0022 FIRE: 31 18:33:33 -901.498158* 0.0023 FIRE: 32 18:33:33 -901.498166* 0.0027 FIRE: 33 18:33:33 -901.498172* 0.0032 FIRE: 34 18:33:33 -901.498177* 0.0042 FIRE: 35 18:33:33 -901.498184* 0.0045 FIRE: 36 18:33:33 -901.498193* 0.0040 FIRE: 37 18:33:33 -901.498200* 0.0029 FIRE: 38 18:33:33 -901.498200* 0.0013 FIRE: 39 18:33:33 -901.498200* 0.0013 FIRE: 40 18:33:33 -901.498201* 0.0012 FIRE: 41 18:33:33 -901.498203* 0.0011 FIRE: 42 18:33:33 -901.498205* 0.0010 FIRE: 43 18:33:33 -901.498207* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200505 Iterations: 299 Function evaluations: 582 Current VFE: 1.2005048392345543 Energy of Supercell: -906.2400007255399 Unrelaxed Cell Volume: 3023.4645599286337 Current Relaxed Cell Volume: 3020.454862653205 Current Relaxation Volume: 3.009697275428607 Current Cell: [[1.44552007e+01 0.00000000e+00 0.00000000e+00] [4.47129942e-05 1.44552001e+01 0.00000000e+00] [3.98228070e-05 5.97977794e-05 1.44552005e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:41 -901.499496* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200505 Iterations: 221 Function evaluations: 439 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:50 -901.499496* 0.0009 FIRE: 1 18:33:50 -901.499497* 0.0008 FIRE: 2 18:33:50 -901.499498* 0.0006 FIRE: 3 18:33:50 -901.499499* 0.0005 FIRE: 4 18:33:50 -901.499500* 0.0005 FIRE: 5 18:33:50 -901.499500* 0.0005 FIRE: 6 18:33:50 -901.499501* 0.0005 FIRE: 7 18:33:50 -901.499501* 0.0005 FIRE: 8 18:33:50 -901.499501* 0.0005 FIRE: 9 18:33:50 -901.499502* 0.0003 FIRE: 10 18:33:51 -901.499502* 0.0003 FIRE: 11 18:33:51 -901.499502* 0.0003 FIRE: 12 18:33:51 -901.499502* 0.0003 FIRE: 13 18:33:51 -901.499502* 0.0003 FIRE: 14 18:33:51 -901.499502* 0.0002 FIRE: 15 18:33:51 -901.499502* 0.0002 FIRE: 16 18:33:51 -901.499502* 0.0002 FIRE: 17 18:33:51 -901.499502* 0.0001 FIRE: 18 18:33:51 -901.499502* 0.0001 FIRE: 19 18:33:51 -901.499502* 0.0001 FIRE: 20 18:33:51 -901.499502* 0.0001 Optimization terminated successfully. Current function value: 1.200499 Iterations: 310 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.2004985533941408 Vacancy Formation Energy (unrelaxed): 1.2271496934541801 Unrelaxed Cell Volume: 3023.4645599286337 Relaxed Cell Volume: 3020.454862653205 Relaxation Volume: 3.009697275428607 Relaxed Cell Vector: [14.45519985515936, 9.748386181426916e-08, 14.455199442954079, -7.54004808937376e-07, -2.914853266418549e-07, 14.455200470989112] Unrelaxed Cell Vector: [14.460000038146973, 0.0, 14.460000038146973, 0.0, 0.0, 14.460000038146973] Relaxed Cell: [[ 1.44551999e+01 0.00000000e+00 0.00000000e+00] [ 9.74838618e-08 1.44551994e+01 0.00000000e+00] [-7.54004809e-07 -2.91485327e-07 1.44552005e+01]] Unrelaxed Cell: [[14.46000004 0. 0. ] [ 0. 14.46000004 0. ] [ 0. 0. 14.46000004]] Supercell Size: 5 Unrelaxed Cell: [[18.07500005 0. 0. ] [ 0. 18.07500005 0. ] [ 0. 0. 18.07500005]] Unrelaxed Cell Vector: [18.075000047683716, 0.0, 18.075000047683716, 0.0, 0.0, 18.075000047683716] Unrelaxed Cell Energy: -1770.0000014167247 Energy of Unrelaxed Cell With Vacancy: -1770.0000014167247 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:04 -1765.232852* 0.1335 FIRE: 1 18:34:04 -1765.235115* 0.1253 FIRE: 2 18:34:04 -1765.239127* 0.1093 FIRE: 3 18:34:04 -1765.243999* 0.0868 FIRE: 4 18:34:04 -1765.248715* 0.0594 FIRE: 5 18:34:04 -1765.252414* 0.0296 FIRE: 6 18:34:04 -1765.254649* 0.0258 FIRE: 7 18:34:04 -1765.255534* 0.0234 FIRE: 8 18:34:04 -1765.255545* 0.0409 FIRE: 9 18:34:04 -1765.255647* 0.0399 FIRE: 10 18:34:04 -1765.255842* 0.0378 FIRE: 11 18:34:04 -1765.256112* 0.0348 FIRE: 12 18:34:04 -1765.256435* 0.0308 FIRE: 13 18:34:04 -1765.256782* 0.0261 FIRE: 14 18:34:04 -1765.257125* 0.0208 FIRE: 15 18:34:04 -1765.257439* 0.0150 FIRE: 16 18:34:04 -1765.257725* 0.0083 FIRE: 17 18:34:04 -1765.257948* 0.0072 FIRE: 18 18:34:05 -1765.258082* 0.0065 FIRE: 19 18:34:05 -1765.258131* 0.0130 FIRE: 20 18:34:05 -1765.258137* 0.0128 FIRE: 21 18:34:05 -1765.258149* 0.0125 FIRE: 22 18:34:05 -1765.258166* 0.0120 FIRE: 23 18:34:05 -1765.258188* 0.0113 FIRE: 24 18:34:05 -1765.258214* 0.0105 FIRE: 25 18:34:05 -1765.258243* 0.0096 FIRE: 26 18:34:05 -1765.258273* 0.0086 FIRE: 27 18:34:05 -1765.258306* 0.0074 FIRE: 28 18:34:05 -1765.258342* 0.0059 FIRE: 29 18:34:05 -1765.258380* 0.0042 FIRE: 30 18:34:05 -1765.258417* 0.0024 FIRE: 31 18:34:05 -1765.258452* 0.0026 FIRE: 32 18:34:05 -1765.258485* 0.0031 FIRE: 33 18:34:05 -1765.258518* 0.0035 FIRE: 34 18:34:05 -1765.258555* 0.0037 FIRE: 35 18:34:05 -1765.258595* 0.0039 FIRE: 36 18:34:05 -1765.258636* 0.0033 FIRE: 37 18:34:05 -1765.258671* 0.0018 FIRE: 38 18:34:05 -1765.258687* 0.0010 FIRE: 39 18:34:05 -1765.258678* 0.0020 FIRE: 40 18:34:05 -1765.258679* 0.0019 FIRE: 41 18:34:05 -1765.258680* 0.0017 FIRE: 42 18:34:05 -1765.258683* 0.0014 FIRE: 43 18:34:05 -1765.258685* 0.0011 FIRE: 44 18:34:05 -1765.258687* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200655 Iterations: 225 Function evaluations: 476 Current VFE: 1.2006549468733283 Energy of Supercell: -1770.0000014167247 Unrelaxed Cell Volume: 5905.204218610617 Current Relaxed Cell Volume: 5902.198395741143 Current Relaxation Volume: 3.0058228694742866 Current Cell: [[1.80719329e+01 0.00000000e+00 0.00000000e+00] [6.20562165e-05 1.80719328e+01 0.00000000e+00] [1.65162805e-05 3.73563449e-05 1.80719325e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:18 -1765.259346* 0.0014 FIRE: 1 18:34:18 -1765.259347* 0.0013 FIRE: 2 18:34:19 -1765.259348* 0.0010 FIRE: 3 18:34:19 -1765.259349* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200652 Iterations: 298 Function evaluations: 548 Current VFE: 1.2006521824337142 Energy of Supercell: -1770.0000014167247 Unrelaxed Cell Volume: 5905.204218610617 Current Relaxed Cell Volume: 5902.196299717294 Current Relaxation Volume: 3.0079188933232217 Current Cell: [[ 1.80719303e+01 0.00000000e+00 0.00000000e+00] [-1.30042181e-08 1.80719296e+01 0.00000000e+00] [ 2.54211248e-07 7.17886359e-07 1.80719318e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:34 -1765.259349* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200652 Iterations: 98 Function evaluations: 264 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:42 -1765.259349* 0.0007 FIRE: 1 18:34:42 -1765.259349* 0.0006 FIRE: 2 18:34:42 -1765.259350* 0.0005 FIRE: 3 18:34:42 -1765.259350* 0.0003 FIRE: 4 18:34:42 -1765.259351* 0.0003 FIRE: 5 18:34:42 -1765.259351* 0.0003 FIRE: 6 18:34:42 -1765.259352* 0.0003 FIRE: 7 18:34:42 -1765.259352* 0.0004 FIRE: 8 18:34:42 -1765.259352* 0.0004 FIRE: 9 18:34:42 -1765.259353* 0.0004 FIRE: 10 18:34:42 -1765.259353* 0.0003 FIRE: 11 18:34:42 -1765.259353* 0.0001 FIRE: 12 18:34:42 -1765.259353* 0.0001 FIRE: 13 18:34:42 -1765.259353* 0.0001 FIRE: 14 18:34:42 -1765.259353* 0.0001 FIRE: 15 18:34:42 -1765.259353* 0.0001 FIRE: 16 18:34:42 -1765.259353* 0.0000 FIRE: 17 18:34:42 -1765.259353* 0.0000 FIRE: 18 18:34:42 -1765.259353* 0.0000 FIRE: 19 18:34:42 -1765.259353* 0.0000 FIRE: 20 18:34:42 -1765.259353* 0.0000 Optimization terminated successfully. Current function value: 1.200648 Iterations: 182 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2006481516605163 Vacancy Formation Energy (unrelaxed): 1.2271496934558854 Unrelaxed Cell Volume: 5905.204218610617 Relaxed Cell Volume: 5902.196299717294 Relaxation Volume: 3.0079188933232217 Relaxed Cell Vector: [18.07193054096913, -1.308534312429758e-08, 18.071929896578844, 2.6476508235713636e-07, 7.305470653822046e-07, 18.071930896672527] Unrelaxed Cell Vector: [18.075000047683716, 0.0, 18.075000047683716, 0.0, 0.0, 18.075000047683716] Relaxed Cell: [[ 1.80719305e+01 0.00000000e+00 0.00000000e+00] [-1.30853431e-08 1.80719299e+01 0.00000000e+00] [ 2.64765082e-07 7.30547065e-07 1.80719309e+01]] Unrelaxed Cell: [[18.07500005 0. 0. ] [ 0. 18.07500005 0. ] [ 0. 0. 18.07500005]] Supercell Size: 6 Unrelaxed Cell: [[21.69000006 0. 0. ] [ 0. 21.69000006 0. ] [ 0. 0. 21.69000006]] Unrelaxed Cell Vector: [21.69000005722046, 0.0, 21.69000005722046, 0.0, 0.0, 21.69000005722046] Unrelaxed Cell Energy: -3058.5600024478667 Energy of Unrelaxed Cell With Vacancy: -3058.5600024478667 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:50 -3053.792853* 0.1335 FIRE: 1 18:34:50 -3053.795116* 0.1253 FIRE: 2 18:34:50 -3053.799128* 0.1093 FIRE: 3 18:34:50 -3053.804000* 0.0868 FIRE: 4 18:34:50 -3053.808716* 0.0594 FIRE: 5 18:34:50 -3053.812415* 0.0296 FIRE: 6 18:34:50 -3053.814651* 0.0258 FIRE: 7 18:34:50 -3053.815536* 0.0234 FIRE: 8 18:34:50 -3053.815547* 0.0409 FIRE: 9 18:34:50 -3053.815649* 0.0399 FIRE: 10 18:34:50 -3053.815844* 0.0378 FIRE: 11 18:34:50 -3053.816114* 0.0348 FIRE: 12 18:34:50 -3053.816437* 0.0309 FIRE: 13 18:34:50 -3053.816784* 0.0261 FIRE: 14 18:34:50 -3053.817128* 0.0208 FIRE: 15 18:34:50 -3053.817442* 0.0150 FIRE: 16 18:34:50 -3053.817730* 0.0083 FIRE: 17 18:34:50 -3053.817955* 0.0072 FIRE: 18 18:34:50 -3053.818093* 0.0065 FIRE: 19 18:34:50 -3053.818147* 0.0129 FIRE: 20 18:34:50 -3053.818154* 0.0128 FIRE: 21 18:34:50 -3053.818166* 0.0124 FIRE: 22 18:34:50 -3053.818185* 0.0120 FIRE: 23 18:34:50 -3053.818208* 0.0113 FIRE: 24 18:34:50 -3053.818235* 0.0105 FIRE: 25 18:34:50 -3053.818265* 0.0096 FIRE: 26 18:34:50 -3053.818296* 0.0086 FIRE: 27 18:34:50 -3053.818332* 0.0074 FIRE: 28 18:34:50 -3053.818372* 0.0059 FIRE: 29 18:34:51 -3053.818413* 0.0042 FIRE: 30 18:34:51 -3053.818455* 0.0025 FIRE: 31 18:34:51 -3053.818497* 0.0026 FIRE: 32 18:34:51 -3053.818539* 0.0032 FIRE: 33 18:34:51 -3053.818583* 0.0035 FIRE: 34 18:34:51 -3053.818633* 0.0036 FIRE: 35 18:34:51 -3053.818691* 0.0039 FIRE: 36 18:34:51 -3053.818753* 0.0033 FIRE: 37 18:34:51 -3053.818813* 0.0018 FIRE: 38 18:34:51 -3053.818857* 0.0011 FIRE: 39 18:34:51 -3053.818878* 0.0021 FIRE: 40 18:34:51 -3053.818879* 0.0027 FIRE: 41 18:34:51 -3053.818881* 0.0025 FIRE: 42 18:34:51 -3053.818883* 0.0022 FIRE: 43 18:34:51 -3053.818887* 0.0018 FIRE: 44 18:34:51 -3053.818890* 0.0013 FIRE: 45 18:34:51 -3053.818893* 0.0007 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200727 Iterations: 458 Function evaluations: 795 Current VFE: 1.2007270427634467 Energy of Supercell: -3058.5600024478667 Unrelaxed Cell Volume: 10204.192889759137 Current Relaxed Cell Volume: 10201.187064450112 Current Relaxation Volume: 3.005825309024658 Current Cell: [[ 2.16878709e+01 0.00000000e+00 0.00000000e+00] [ 2.08117039e-06 2.16878701e+01 0.00000000e+00] [-2.48051668e-06 2.69259161e-07 2.16878694e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:16 -3053.819275* 0.0011 FIRE: 1 18:35:16 -3053.819276* 0.0010 FIRE: 2 18:35:16 -3053.819277* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200725 Iterations: 116 Function evaluations: 278 Current VFE: 1.2007254979675963 Energy of Supercell: -3058.5600024478667 Unrelaxed Cell Volume: 10204.192889759137 Current Relaxed Cell Volume: 10201.18706442025 Current Relaxation Volume: 3.005825338887007 Current Cell: [[ 2.16878709e+01 0.00000000e+00 0.00000000e+00] [ 2.08116923e-06 2.16878701e+01 0.00000000e+00] [-2.54253122e-06 2.74417867e-07 2.16878694e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:23 -3053.819277* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.200725 Iterations: 102 Function evaluations: 268 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:30 -3053.819277* 0.0008 FIRE: 1 18:35:30 -3053.819277* 0.0007 FIRE: 2 18:35:30 -3053.819278* 0.0006 FIRE: 3 18:35:30 -3053.819279* 0.0004 FIRE: 4 18:35:30 -3053.819280* 0.0004 FIRE: 5 18:35:30 -3053.819281* 0.0003 FIRE: 6 18:35:30 -3053.819281* 0.0004 FIRE: 7 18:35:30 -3053.819282* 0.0005 FIRE: 8 18:35:30 -3053.819282* 0.0006 FIRE: 9 18:35:30 -3053.819282* 0.0005 FIRE: 10 18:35:30 -3053.819283* 0.0003 FIRE: 11 18:35:30 -3053.819283* 0.0001 FIRE: 12 18:35:30 -3053.819283* 0.0001 FIRE: 13 18:35:30 -3053.819283* 0.0001 FIRE: 14 18:35:30 -3053.819283* 0.0001 FIRE: 15 18:35:30 -3053.819283* 0.0001 FIRE: 16 18:35:30 -3053.819283* 0.0001 FIRE: 17 18:35:31 -3053.819283* 0.0001 FIRE: 18 18:35:31 -3053.819283* 0.0001 FIRE: 19 18:35:31 -3053.819283* 0.0001 FIRE: 20 18:35:31 -3053.819283* 0.0000 Optimization terminated successfully. Current function value: 1.200719 Iterations: 155 Function evaluations: 395 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.200719411463524 Vacancy Formation Energy (unrelaxed): 1.2271496934499737 Unrelaxed Cell Volume: 10204.192889759137 Relaxed Cell Volume: 10201.18706442025 Relaxation Volume: 3.005825338887007 Relaxed Cell Vector: [21.687869665840537, 2.140878481409112e-06, 21.687867953587805, -2.614560101310593e-06, 2.7690521960730095e-07, 21.687869211700324] Unrelaxed Cell Vector: [21.69000005722046, 0.0, 21.69000005722046, 0.0, 0.0, 21.69000005722046] Relaxed Cell: [[ 2.16878697e+01 0.00000000e+00 0.00000000e+00] [ 2.14087848e-06 2.16878680e+01 0.00000000e+00] [-2.61456010e-06 2.76905220e-07 2.16878692e+01]] Unrelaxed Cell: [[21.69000006 0. 0. ] [ 0. 21.69000006 0. ] [ 0. 0. 21.69000006]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2271496934541801, 1.2271496934558854, 1.2271496934499737] Formation Energy By Size: [1.2004985533941408, 1.2006481516605163, 1.200719411463524] Relaxation Volume By Size: [3.009697275428607, 3.0079188933232217, 3.005825338887007] [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: [1.22714969 1.22714969] Fitting Results: (array([ 1.22714969e+00, -2.23663538e-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: [1.20049855 1.20064815] Fitting Results: (array([ 1.20080511, -0.01961944]), 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: [3.00969728 3.00791889] Fitting Results: (array([3.00605305, 0.23323044]), 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: [1.22714969 1.22714969] Fitting Results: (array([1.22714969e+00, 1.75402448e-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: [1.20064815 1.20071941] Fitting Results: (array([ 1.2008173 , -0.02114302]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.00791889 3.00582534] Fitting Results: (array([3.00294958, 0.6211645 ]), 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: [1.22714969 1.22714969 1.22714969] Fitting Results: (array([1.22714969e+00, 2.79285264e-10]), array([1.35666462e-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: [1.20049855 1.20064815 1.20071941] Fitting Results: (array([ 1.20081047, -0.02000689]), array([8.05191296e-12]), 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: [3.00969728 3.00791889 3.00582534] Fitting Results: (array([3.00468811, 0.33188127]), array([5.22020988e-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: [1.22714969 1.22714969 1.22714969] Fitting Results: (array([ 1.22714969e+00, 1.03312262e-08, -3.48968077e-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: [1.20049855 1.20064815 1.20071941] Fitting Results: (array([ 1.20082714, -0.02775085, 0.02688432]), 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: [3.00969728 3.00791889 3.00582534] Fitting Results: (array([ 3.00044214, 2.30365766, -6.84531492]), 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: [1.22714969 1.22714969 1.22714969] Fitting Results: (array([ 1.22714969e+00, 5.58475408e-09, -6.74557452e-08]), 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: [1.20049855 1.20064815 1.20071941] Fitting Results: (array([ 1.20082428, -0.02409419, 0.05196755]), 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: [3.00969728 3.00791889 3.00582534] Fitting Results: (array([ 3.00117238, 1.37259551, -13.23203609]), 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: [1.22714969 1.22714969 1.22714969] Fitting Results: (array([ 1.22714969e+00, 4.02562065e-09, -1.79862373e-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: [1.20049855 1.20064815 1.20071941] Fitting Results: (array([ 1.20082243, -0.02289304, 0.13856502]), 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: [3.00969728 3.00791889 3.00582534] Fitting Results: (array([ 3.00164285, 1.06675782, -35.28158215]), 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: [[1.227149693457674, 1.2271496934418533], [1.227149693450716], [1.2271496934290709], [1.2271496934327937], [1.2271496934351915]] Formation Energy Fits By Size: [[1.20080510721868, 1.2008172958083148], [1.2008104678946587], [1.2008271435429867], [1.200824275576734], [1.2008224278460553]] Relaxation Volume Fits By Size: [[3.0060530498028157, 3.0029495772988004], [3.004688108410817], [3.0004421359379383], [3.0011723807550026], [3.001642852033949]] [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" 1.2271496934418533 "source-unit" "eV" "source-std-uncert-value" 6.086504072313581e-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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540000002834923 "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" 3.615000009536743 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } } { "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" 1.2008172958083148 "source-unit" "eV" "source-std-uncert-value" 1.1576848016238635e-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" [ "fcc" ] } "host-a" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.540000002834923 "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" 3.615000009536743 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 3.0029495772988004 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0030100170564152143 } "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" 3.615000009536743 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000009536743 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000009536743 "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" [ "Cu" ] } } ]