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: Au fcc EAM_Dynamo_Zhakhovsky_2009_Au__MO_173248269481_000 [4.065000019967556] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.26000008 0. 0. ] [ 0. 16.26000008 0. ] [ 0. 0. 16.26000008]] Unrelaxed Cell Vector: [16.260000079870224, 0.0, 16.260000079870224, 0.0, 0.0, 16.260000079870224] Unrelaxed Cell Energy: -975.3600140588753 Energy of Unrelaxed Cell With Vacancy: -975.3600140588753 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:10 -970.590359* 0.0862 FIRE: 1 13:31:10 -970.592245* 0.0827 FIRE: 2 13:31:10 -970.595662* 0.0758 FIRE: 3 13:31:10 -970.599981* 0.0657 FIRE: 4 13:31:10 -970.604446* 0.0525 FIRE: 5 13:31:10 -970.608341* 0.0368 FIRE: 6 13:31:10 -970.611147* 0.0191 FIRE: 7 13:31:10 -970.612665* 0.0167 FIRE: 8 13:31:10 -970.613033* 0.0202 FIRE: 9 13:31:10 -970.613083* 0.0198 FIRE: 10 13:31:10 -970.613179* 0.0188 FIRE: 11 13:31:10 -970.613313* 0.0174 FIRE: 12 13:31:10 -970.613476* 0.0156 FIRE: 13 13:31:10 -970.613654* 0.0134 FIRE: 14 13:31:10 -970.613835* 0.0109 FIRE: 15 13:31:10 -970.614004* 0.0088 FIRE: 16 13:31:10 -970.614165* 0.0063 FIRE: 17 13:31:10 -970.614296* 0.0037 FIRE: 18 13:31:10 -970.614376* 0.0027 FIRE: 19 13:31:10 -970.614392* 0.0048 FIRE: 20 13:31:10 -970.614393* 0.0047 FIRE: 21 13:31:10 -970.614396* 0.0046 FIRE: 22 13:31:10 -970.614400* 0.0043 FIRE: 23 13:31:10 -970.614405* 0.0041 FIRE: 24 13:31:10 -970.614410* 0.0037 FIRE: 25 13:31:10 -970.614416* 0.0034 FIRE: 26 13:31:10 -970.614423* 0.0029 FIRE: 27 13:31:10 -970.614429* 0.0026 FIRE: 28 13:31:10 -970.614436* 0.0023 FIRE: 29 13:31:10 -970.614443* 0.0020 FIRE: 30 13:31:10 -970.614448* 0.0016 FIRE: 31 13:31:10 -970.614452* 0.0013 FIRE: 32 13:31:10 -970.614454* 0.0014 FIRE: 33 13:31:10 -970.614454* 0.0018 FIRE: 34 13:31:10 -970.614455* 0.0017 FIRE: 35 13:31:10 -970.614455* 0.0017 FIRE: 36 13:31:10 -970.614455* 0.0016 FIRE: 37 13:31:10 -970.614456* 0.0015 FIRE: 38 13:31:10 -970.614457* 0.0014 FIRE: 39 13:31:10 -970.614457* 0.0013 FIRE: 40 13:31:10 -970.614458* 0.0011 FIRE: 41 13:31:10 -970.614459* 0.0009 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932202 Iterations: 422 Function evaluations: 747 Current VFE: 0.9322017377376142 Energy of Supercell: -975.3600140588753 Unrelaxed Cell Volume: 4298.942439350087 Current Relaxed Cell Volume: 4293.856026735589 Current Relaxation Volume: 5.086412614497931 Current Cell: [[1.62535849e+01 0.00000000e+00 0.00000000e+00] [2.85998977e-05 1.62535844e+01 0.00000000e+00] [4.84714663e-05 2.75948861e-05 1.62535848e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:43 -970.617812* 0.0030 FIRE: 1 13:31:43 -970.617814* 0.0028 FIRE: 2 13:31:43 -970.617816* 0.0024 FIRE: 3 13:31:43 -970.617819* 0.0018 FIRE: 4 13:31:43 -970.617822* 0.0011 FIRE: 5 13:31:43 -970.617823* 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932191 Iterations: 333 Function evaluations: 608 Current VFE: 0.932190838472593 Energy of Supercell: -975.3600140588753 Unrelaxed Cell Volume: 4298.942439350087 Current Relaxed Cell Volume: 4293.845333380212 Current Relaxation Volume: 5.097105969874974 Current Cell: [[ 1.62535705e+01 0.00000000e+00 0.00000000e+00] [-7.94975379e-06 1.62535699e+01 0.00000000e+00] [ 3.73486068e-06 1.12239972e-05 1.62535734e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:01 -970.617823* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932191 Iterations: 188 Function evaluations: 392 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:17 -970.617823* 0.0007 FIRE: 1 13:32:18 -970.617823* 0.0007 FIRE: 2 13:32:18 -970.617824* 0.0006 FIRE: 3 13:32:18 -970.617824* 0.0005 FIRE: 4 13:32:18 -970.617825* 0.0004 FIRE: 5 13:32:18 -970.617825* 0.0004 FIRE: 6 13:32:18 -970.617825* 0.0003 FIRE: 7 13:32:18 -970.617826* 0.0002 FIRE: 8 13:32:18 -970.617826* 0.0002 FIRE: 9 13:32:18 -970.617826* 0.0001 FIRE: 10 13:32:18 -970.617826* 0.0001 FIRE: 11 13:32:18 -970.617826* 0.0001 FIRE: 12 13:32:18 -970.617826* 0.0001 FIRE: 13 13:32:18 -970.617826* 0.0001 FIRE: 14 13:32:18 -970.617826* 0.0001 FIRE: 15 13:32:18 -970.617826* 0.0001 FIRE: 16 13:32:18 -970.617826* 0.0001 FIRE: 17 13:32:18 -970.617826* 0.0001 FIRE: 18 13:32:18 -970.617826* 0.0000 FIRE: 19 13:32:18 -970.617826* 0.0000 FIRE: 20 13:32:18 -970.617826* 0.0000 Optimization terminated successfully. Current function value: 0.932188 Iterations: 169 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9321879150600125 Vacancy Formation Energy (unrelaxed): 0.9596548785773393 Unrelaxed Cell Volume: 4298.942439350087 Relaxed Cell Volume: 4293.845333380212 Relaxation Volume: 5.097105969874974 Relaxed Cell Vector: [16.25356606670607, -8.049165230457473e-06, 16.25356662637804, 3.820291363034825e-06, 1.1065373725737625e-05, 16.2535673224844] Unrelaxed Cell Vector: [16.260000079870224, 0.0, 16.260000079870224, 0.0, 0.0, 16.260000079870224] Relaxed Cell: [[ 1.62535661e+01 0.00000000e+00 0.00000000e+00] [-8.04916523e-06 1.62535666e+01 0.00000000e+00] [ 3.82029136e-06 1.10653737e-05 1.62535673e+01]] Unrelaxed Cell: [[16.26000008 0. 0. ] [ 0. 16.26000008 0. ] [ 0. 0. 16.26000008]] Supercell Size: 5 Unrelaxed Cell: [[20.3250001 0. 0. ] [ 0. 20.3250001 0. ] [ 0. 0. 20.3250001]] Unrelaxed Cell Vector: [20.32500009983778, 0.0, 20.32500009983778, 0.0, 0.0, 20.32500009983778] Unrelaxed Cell Energy: -1905.000027459517 Energy of Unrelaxed Cell With Vacancy: -1905.000027459517 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:27 -1900.230373* 0.0862 FIRE: 1 13:32:27 -1900.232259* 0.0827 FIRE: 2 13:32:27 -1900.235676* 0.0758 FIRE: 3 13:32:27 -1900.239997* 0.0657 FIRE: 4 13:32:27 -1900.244470* 0.0525 FIRE: 5 13:32:27 -1900.248383* 0.0368 FIRE: 6 13:32:27 -1900.251231* 0.0191 FIRE: 7 13:32:27 -1900.252835* 0.0165 FIRE: 8 13:32:27 -1900.253374* 0.0201 FIRE: 9 13:32:27 -1900.253431* 0.0196 FIRE: 10 13:32:27 -1900.253543* 0.0186 FIRE: 11 13:32:27 -1900.253701* 0.0172 FIRE: 12 13:32:27 -1900.253893* 0.0153 FIRE: 13 13:32:27 -1900.254107* 0.0131 FIRE: 14 13:32:27 -1900.254329* 0.0106 FIRE: 15 13:32:27 -1900.254544* 0.0085 FIRE: 16 13:32:27 -1900.254761* 0.0060 FIRE: 17 13:32:27 -1900.254960* 0.0045 FIRE: 18 13:32:27 -1900.255121* 0.0038 FIRE: 19 13:32:27 -1900.255231* 0.0052 FIRE: 20 13:32:27 -1900.255292* 0.0074 FIRE: 21 13:32:27 -1900.255322* 0.0092 FIRE: 22 13:32:27 -1900.255329* 0.0091 FIRE: 23 13:32:27 -1900.255341* 0.0089 FIRE: 24 13:32:27 -1900.255359* 0.0085 FIRE: 25 13:32:27 -1900.255381* 0.0081 FIRE: 26 13:32:27 -1900.255406* 0.0075 FIRE: 27 13:32:27 -1900.255433* 0.0068 FIRE: 28 13:32:27 -1900.255459* 0.0060 FIRE: 29 13:32:27 -1900.255487* 0.0051 FIRE: 30 13:32:27 -1900.255513* 0.0040 FIRE: 31 13:32:27 -1900.255535* 0.0026 FIRE: 32 13:32:27 -1900.255549* 0.0017 FIRE: 33 13:32:27 -1900.255555* 0.0021 FIRE: 34 13:32:27 -1900.255554* 0.0029 FIRE: 35 13:32:27 -1900.255555* 0.0029 FIRE: 36 13:32:27 -1900.255556* 0.0028 FIRE: 37 13:32:27 -1900.255558* 0.0027 FIRE: 38 13:32:27 -1900.255560* 0.0025 FIRE: 39 13:32:27 -1900.255562* 0.0023 FIRE: 40 13:32:27 -1900.255565* 0.0020 FIRE: 41 13:32:27 -1900.255568* 0.0018 FIRE: 42 13:32:27 -1900.255571* 0.0014 FIRE: 43 13:32:27 -1900.255574* 0.0010 FIRE: 44 13:32:27 -1900.255577* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932729 Iterations: 353 Function evaluations: 662 Current VFE: 0.9327287872135912 Energy of Supercell: -1905.000027459517 Unrelaxed Cell Volume: 8396.371951855645 Current Relaxed Cell Volume: 8391.284454318744 Current Relaxation Volume: 5.087497536900628 Current Cell: [[2.03208958e+01 0.00000000e+00 0.00000000e+00] [2.95405690e-05 2.03208915e+01 0.00000000e+00] [2.79983525e-05 2.25974674e-05 2.03208953e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:45 -1900.257299* 0.0011 FIRE: 1 13:32:45 -1900.257299* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932728 Iterations: 241 Function evaluations: 462 Current VFE: 0.9327281288660743 Energy of Supercell: -1905.000027459517 Unrelaxed Cell Volume: 8396.371951855645 Current Relaxed Cell Volume: 8391.284231492617 Current Relaxation Volume: 5.087720363027984 Current Cell: [[ 2.03208935e+01 0.00000000e+00 0.00000000e+00] [-3.49306479e-07 2.03208936e+01 0.00000000e+00] [-3.66024090e-07 6.49110471e-07 2.03208949e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:49 -1900.257299* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932728 Iterations: 111 Function evaluations: 273 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:51 -1900.257299* 0.0010 FIRE: 1 13:32:51 -1900.257300* 0.0009 FIRE: 2 13:32:51 -1900.257301* 0.0008 FIRE: 3 13:32:51 -1900.257302* 0.0007 FIRE: 4 13:32:51 -1900.257304* 0.0005 FIRE: 5 13:32:51 -1900.257306* 0.0005 FIRE: 6 13:32:51 -1900.257307* 0.0005 FIRE: 7 13:32:51 -1900.257309* 0.0005 FIRE: 8 13:32:51 -1900.257310* 0.0004 FIRE: 9 13:32:51 -1900.257311* 0.0003 FIRE: 10 13:32:51 -1900.257312* 0.0002 FIRE: 11 13:32:51 -1900.257312* 0.0003 FIRE: 12 13:32:51 -1900.257312* 0.0003 FIRE: 13 13:32:51 -1900.257312* 0.0003 FIRE: 14 13:32:51 -1900.257312* 0.0002 FIRE: 15 13:32:52 -1900.257312* 0.0002 FIRE: 16 13:32:52 -1900.257312* 0.0002 FIRE: 17 13:32:52 -1900.257312* 0.0001 FIRE: 18 13:32:52 -1900.257312* 0.0001 FIRE: 19 13:32:52 -1900.257312* 0.0001 FIRE: 20 13:32:52 -1900.257312* 0.0001 Optimization terminated successfully. Current function value: 0.932716 Iterations: 201 Function evaluations: 460 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9327156132155778 Vacancy Formation Energy (unrelaxed): 0.9596548785798404 Unrelaxed Cell Volume: 8396.371951855645 Relaxed Cell Volume: 8391.284231492617 Relaxation Volume: 5.087720363027984 Relaxed Cell Vector: [20.320887804941748, -3.5816832153275533e-07, 20.320888296475076, -3.606829717677718e-07, 6.555945865163267e-07, 20.320888199331495] Unrelaxed Cell Vector: [20.32500009983778, 0.0, 20.32500009983778, 0.0, 0.0, 20.32500009983778] Relaxed Cell: [[ 2.03208878e+01 0.00000000e+00 0.00000000e+00] [-3.58168322e-07 2.03208883e+01 0.00000000e+00] [-3.60682972e-07 6.55594587e-07 2.03208882e+01]] Unrelaxed Cell: [[20.3250001 0. 0. ] [ 0. 20.3250001 0. ] [ 0. 0. 20.3250001]] Supercell Size: 6 Unrelaxed Cell: [[24.39000012 0. 0. ] [ 0. 24.39000012 0. ] [ 0. 0. 24.39000012]] Unrelaxed Cell Vector: [24.390000119805336, 0.0, 24.390000119805336, 0.0, 0.0, 24.390000119805336] Unrelaxed Cell Energy: -3291.840047450379 Energy of Unrelaxed Cell With Vacancy: -3291.840047450379 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:55 -3287.070393* 0.0862 FIRE: 1 13:32:55 -3287.072279* 0.0827 FIRE: 2 13:32:56 -3287.075696* 0.0758 FIRE: 3 13:32:56 -3287.080018* 0.0657 FIRE: 4 13:32:56 -3287.084490* 0.0525 FIRE: 5 13:32:56 -3287.088404* 0.0368 FIRE: 6 13:32:56 -3287.091254* 0.0191 FIRE: 7 13:32:56 -3287.092864* 0.0165 FIRE: 8 13:32:56 -3287.093422* 0.0201 FIRE: 9 13:32:56 -3287.093481* 0.0196 FIRE: 10 13:32:56 -3287.093596* 0.0186 FIRE: 11 13:32:56 -3287.093758* 0.0172 FIRE: 12 13:32:56 -3287.093957* 0.0153 FIRE: 13 13:32:56 -3287.094180* 0.0131 FIRE: 14 13:32:56 -3287.094412* 0.0106 FIRE: 15 13:32:56 -3287.094640* 0.0085 FIRE: 16 13:32:56 -3287.094873* 0.0060 FIRE: 17 13:32:56 -3287.095094* 0.0047 FIRE: 18 13:32:56 -3287.095285* 0.0040 FIRE: 19 13:32:56 -3287.095433* 0.0052 FIRE: 20 13:32:56 -3287.095543* 0.0075 FIRE: 21 13:32:56 -3287.095630* 0.0092 FIRE: 22 13:32:56 -3287.095718* 0.0107 FIRE: 23 13:32:56 -3287.095817* 0.0107 FIRE: 24 13:32:56 -3287.095919* 0.0087 FIRE: 25 13:32:56 -3287.095988* 0.0047 FIRE: 26 13:32:56 -3287.095977* 0.0036 FIRE: 27 13:32:56 -3287.095983* 0.0034 FIRE: 28 13:32:56 -3287.095994* 0.0030 FIRE: 29 13:32:56 -3287.096008* 0.0025 FIRE: 30 13:32:56 -3287.096024* 0.0018 FIRE: 31 13:32:56 -3287.096040* 0.0014 FIRE: 32 13:32:56 -3287.096054* 0.0011 FIRE: 33 13:32:56 -3287.096066* 0.0014 FIRE: 34 13:32:56 -3287.096075* 0.0016 FIRE: 35 13:32:56 -3287.096083* 0.0016 FIRE: 36 13:32:56 -3287.096089* 0.0017 FIRE: 37 13:32:56 -3287.096095* 0.0014 FIRE: 38 13:32:56 -3287.096099* 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932950 Iterations: 388 Function evaluations: 699 Current VFE: 0.932949945684868 Energy of Supercell: -3291.840047450379 Unrelaxed Cell Volume: 14508.930732806566 Current Relaxed Cell Volume: 14503.838154645455 Current Relaxation Volume: 5.092578161111305 Current Cell: [[2.43871487e+01 0.00000000e+00 0.00000000e+00] [4.28626148e-05 2.43871379e+01 0.00000000e+00] [3.03630301e-05 3.83027010e-05 2.43871520e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:06 -3287.097097* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.932950 Iterations: 269 Function evaluations: 515 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:14 -3287.097097* 0.0009 FIRE: 1 13:33:14 -3287.097099* 0.0008 FIRE: 2 13:33:14 -3287.097101* 0.0006 FIRE: 3 13:33:14 -3287.097103* 0.0005 FIRE: 4 13:33:14 -3287.097105* 0.0004 FIRE: 5 13:33:14 -3287.097107* 0.0003 FIRE: 6 13:33:14 -3287.097108* 0.0004 FIRE: 7 13:33:14 -3287.097108* 0.0005 FIRE: 8 13:33:14 -3287.097108* 0.0005 FIRE: 9 13:33:14 -3287.097108* 0.0005 FIRE: 10 13:33:14 -3287.097108* 0.0005 FIRE: 11 13:33:14 -3287.097108* 0.0004 FIRE: 12 13:33:14 -3287.097109* 0.0004 FIRE: 13 13:33:14 -3287.097109* 0.0003 FIRE: 14 13:33:14 -3287.097109* 0.0002 FIRE: 15 13:33:14 -3287.097109* 0.0002 FIRE: 16 13:33:14 -3287.097109* 0.0001 FIRE: 17 13:33:14 -3287.097109* 0.0001 FIRE: 18 13:33:14 -3287.097109* 0.0001 FIRE: 19 13:33:14 -3287.097109* 0.0002 FIRE: 20 13:33:14 -3287.097109* 0.0002 Optimization terminated successfully. Current function value: 0.932938 Iterations: 297 Function evaluations: 596 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.932938015165746 Vacancy Formation Energy (unrelaxed): 0.9596548785712002 Unrelaxed Cell Volume: 14508.930732806566 Relaxed Cell Volume: 14503.838154645455 Relaxation Volume: 5.092578161111305 Relaxed Cell Vector: [24.3871464915873, 2.9919500432028945e-06, 24.38714360746097, 1.2344001452677987e-05, -9.55594508751888e-06, 24.38714843552899] Unrelaxed Cell Vector: [24.390000119805336, 0.0, 24.390000119805336, 0.0, 0.0, 24.390000119805336] Relaxed Cell: [[ 2.43871465e+01 0.00000000e+00 0.00000000e+00] [ 2.99195004e-06 2.43871436e+01 0.00000000e+00] [ 1.23440015e-05 -9.55594509e-06 2.43871484e+01]] Unrelaxed Cell: [[24.39000012 0. 0. ] [ 0. 24.39000012 0. ] [ 0. 0. 24.39000012]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.9596548785773393, 0.9596548785798404, 0.9596548785712002] Formation Energy By Size: [0.9321879150600125, 0.9327156132155778, 0.932938015165746] Relaxation Volume By Size: [5.097105969874974, 5.087720363027984, 5.092578161111305] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.95965488 0.95965488] Fitting Results: (array([ 9.59654879e-01, -3.28020634e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.93218792 0.93271561] Fitting Results: (array([ 0.93326926, -0.06920632]), 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: [5.09710597 5.08772036] Fitting Results: (array([5.07787317, 1.23089926]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.95965488 0.95965488] Fitting Results: (array([9.59654879e-01, 2.56358140e-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: [0.93271561 0.93293802] Fitting Results: (array([ 0.93324351, -0.06598739]), 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: [5.08772036 5.09257816] Fitting Results: (array([ 5.09925096, -1.44132471]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.95965488 0.95965488 0.95965488] Fitting Results: (array([9.59654879e-01, 4.07323974e-10]), array([2.90028298e-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: [0.93218792 0.93271561 0.93293802] Fitting Results: (array([ 0.93325794, -0.06838775]), array([3.59412761e-11]), 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: [5.09710597 5.08772036 5.09257816] Fitting Results: (array([5.08727536, 0.55135822]), array([2.47695344e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.95965488 0.95965488 0.95965488] Fitting Results: (array([ 9.59654879e-01, 1.51044990e-08, -5.10234285e-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: [0.93218792 0.93271561 0.93293802] Fitting Results: (array([ 0.93322271, -0.05202673, -0.05679972]), 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: [5.09710597 5.08772036 5.09257816] Fitting Results: (array([ 5.11652308, -13.03091931, 47.15289609]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.95965488 0.95965488 0.95965488] Fitting Results: (array([ 9.59654879e-01, 8.16457246e-09, -9.86286029e-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: [0.93218792 0.93271561 0.93293802] Fitting Results: (array([ 0.93322877, -0.05975231, -0.10979421]), 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: [5.09710597 5.08772036 5.09257816] Fitting Results: (array([ 5.1114929 , -6.61744134, 91.14683989]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.95965488 0.95965488 0.95965488] Fitting Results: (array([ 9.59654879e-01, 5.88492747e-09, -2.62980930e-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: [0.93218792 0.93271561 0.93293802] Fitting Results: (array([ 0.93323267, -0.06229003, -0.29275264]), 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: [5.09710597 5.08772036 5.09257816] Fitting Results: (array([ 5.10825214, -4.51072554, 243.03173742]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.9596548785824641, 0.959654878559332], [0.9596548785722903], [0.9596548785406425], [0.9596548785460856], [0.9596548785495917]] Formation Energy Fits By Size: [[0.933269263739449, 0.9332435123500431], [0.9332579379947371], [0.9332227065917152], [0.9332287658748638], [0.9332326696597666]] Relaxation Volume Fits By Size: [[5.077873168959008, 5.099250960676309], [5.08727535723254], [5.11652308378565], [5.111492904983804], [5.108252136136221]] [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" 0.959654878559332 "source-unit" "eV" "source-std-uncert-value" 1.1930519121975608e-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" 4.065000019967556 "source-unit" "angstrom" } "host-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "host-c" { "source-value" 4.065000019967556 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8100000549176487 "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" 4.065000019967556 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.065000019967556 "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" [ "Au" ] } } { "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" 0.9332435123500431 "source-unit" "eV" "source-std-uncert-value" 2.3983679161394137e-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" 4.065000019967556 "source-unit" "angstrom" } "host-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "host-c" { "source-value" 4.065000019967556 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.8100000549176487 "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" 4.065000019967556 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.065000019967556 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.099250960676309 "source-unit" "angstrom^3" "source-std-uncert-value" 0.017272131149521256 } "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" 4.065000019967556 "source-unit" "angstrom" } "host-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "host-c" { "source-value" 4.065000019967556 "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" [ "Au" ] } } ]