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_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 [3.524220451712608] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.09688181 0. 0. ] [ 0. 14.09688181 0. ] [ 0. 0. 14.09688181]] Unrelaxed Cell Vector: [14.096881806850432, 0.0, 14.096881806850432, 0.0, 0.0, 14.096881806850432] Unrelaxed Cell Energy: -1141.5033439562512 Energy of Unrelaxed Cell With Vacancy: -1141.5033439562512 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:16 -1135.584408* 0.2095 FIRE: 1 13:58:16 -1135.590718* 0.1864 FIRE: 2 13:58:16 -1135.600821* 0.1426 FIRE: 3 13:58:16 -1135.610743* 0.0829 FIRE: 4 13:58:16 -1135.616859* 0.0323 FIRE: 5 13:58:16 -1135.617963* 0.0449 FIRE: 6 13:58:16 -1135.618163* 0.0429 FIRE: 7 13:58:16 -1135.618533* 0.0391 FIRE: 8 13:58:16 -1135.619021* 0.0335 FIRE: 9 13:58:16 -1135.619560* 0.0265 FIRE: 10 13:58:16 -1135.620080* 0.0184 FIRE: 11 13:58:16 -1135.620516* 0.0133 FIRE: 12 13:58:16 -1135.620830* 0.0118 FIRE: 13 13:58:16 -1135.621026* 0.0111 FIRE: 14 13:58:16 -1135.621104* 0.0168 FIRE: 15 13:58:16 -1135.621113* 0.0166 FIRE: 16 13:58:16 -1135.621130* 0.0162 FIRE: 17 13:58:16 -1135.621155* 0.0156 FIRE: 18 13:58:16 -1135.621186* 0.0148 FIRE: 19 13:58:16 -1135.621222* 0.0138 FIRE: 20 13:58:16 -1135.621261* 0.0127 FIRE: 21 13:58:16 -1135.621301* 0.0114 FIRE: 22 13:58:16 -1135.621346* 0.0098 FIRE: 23 13:58:16 -1135.621392* 0.0080 FIRE: 24 13:58:16 -1135.621438* 0.0063 FIRE: 25 13:58:16 -1135.621479* 0.0054 FIRE: 26 13:58:16 -1135.621515* 0.0044 FIRE: 27 13:58:16 -1135.621544* 0.0047 FIRE: 28 13:58:16 -1135.621570* 0.0048 FIRE: 29 13:58:16 -1135.621596* 0.0055 FIRE: 30 13:58:16 -1135.621625* 0.0056 FIRE: 31 13:58:16 -1135.621649* 0.0046 FIRE: 32 13:58:16 -1135.621658* 0.0027 FIRE: 33 13:58:16 -1135.621658* 0.0026 FIRE: 34 13:58:16 -1135.621659* 0.0025 FIRE: 35 13:58:16 -1135.621660* 0.0023 FIRE: 36 13:58:16 -1135.621661* 0.0022 FIRE: 37 13:58:16 -1135.621663* 0.0019 FIRE: 38 13:58:16 -1135.621665* 0.0017 FIRE: 39 13:58:16 -1135.621666* 0.0014 FIRE: 40 13:58:16 -1135.621668* 0.0011 FIRE: 41 13:58:16 -1135.621669* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422285 Iterations: 347 Function evaluations: 632 Current VFE: 1.4222854561153326 Energy of Supercell: -1141.5033439562512 Unrelaxed Cell Volume: 2801.3616273178204 Current Relaxed Cell Volume: 2799.9990836555435 Current Relaxation Volume: 1.3625436622769485 Current Cell: [[ 1.40945961e+01 0.00000000e+00 0.00000000e+00] [ 4.62893886e-08 1.40945962e+01 0.00000000e+00] [-2.34117030e-07 -8.65616599e-08 1.40945955e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1135.622061* 0.0015 FIRE: 1 13:58:18 -1135.622062* 0.0014 FIRE: 2 13:58:18 -1135.622063* 0.0012 FIRE: 3 13:58:18 -1135.622064* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422283 Iterations: 129 Function evaluations: 300 Current VFE: 1.422282801678648 Energy of Supercell: -1141.5033439562512 Unrelaxed Cell Volume: 2801.3616273178204 Current Relaxed Cell Volume: 2799.997948148784 Current Relaxation Volume: 1.363679169036459 Current Cell: [[ 1.40945941e+01 0.00000000e+00 0.00000000e+00] [ 4.50264782e-08 1.40945937e+01 0.00000000e+00] [-2.41077212e-07 -8.76060991e-08 1.40945943e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1135.622064* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422283 Iterations: 87 Function evaluations: 240 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1135.622064* 0.0009 FIRE: 1 13:58:19 -1135.622064* 0.0008 FIRE: 2 13:58:19 -1135.622064* 0.0007 FIRE: 3 13:58:19 -1135.622065* 0.0005 FIRE: 4 13:58:19 -1135.622066* 0.0004 FIRE: 5 13:58:19 -1135.622066* 0.0002 FIRE: 6 13:58:19 -1135.622066* 0.0001 FIRE: 7 13:58:19 -1135.622066* 0.0002 FIRE: 8 13:58:19 -1135.622066* 0.0002 FIRE: 9 13:58:19 -1135.622066* 0.0001 FIRE: 10 13:58:19 -1135.622066* 0.0001 FIRE: 11 13:58:19 -1135.622066* 0.0001 FIRE: 12 13:58:19 -1135.622066* 0.0001 FIRE: 13 13:58:19 -1135.622066* 0.0001 FIRE: 14 13:58:19 -1135.622066* 0.0001 FIRE: 15 13:58:19 -1135.622066* 0.0001 FIRE: 16 13:58:19 -1135.622066* 0.0000 FIRE: 17 13:58:19 -1135.622066* 0.0000 FIRE: 18 13:58:19 -1135.622066* 0.0000 FIRE: 19 13:58:19 -1135.622066* 0.0000 FIRE: 20 13:58:19 -1135.622066* 0.0000 Optimization terminated successfully. Current function value: 1.422280 Iterations: 175 Function evaluations: 420 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.422280205101515 Vacancy Formation Energy (unrelaxed): 1.4599380755719267 Unrelaxed Cell Volume: 2801.3616273178204 Relaxed Cell Volume: 2799.997948148784 Relaxation Volume: 1.363679169036459 Relaxed Cell Vector: [14.094591662061108, 4.593102657628721e-08, 14.094590645076114, -2.4537256467366904e-07, -8.896015373379893e-08, 14.09459119006669] Unrelaxed Cell Vector: [14.096881806850432, 0.0, 14.096881806850432, 0.0, 0.0, 14.096881806850432] Relaxed Cell: [[ 1.40945917e+01 0.00000000e+00 0.00000000e+00] [ 4.59310266e-08 1.40945906e+01 0.00000000e+00] [-2.45372565e-07 -8.89601537e-08 1.40945912e+01]] Unrelaxed Cell: [[14.09688181 0. 0. ] [ 0. 14.09688181 0. ] [ 0. 0. 14.09688181]] Supercell Size: 5 Unrelaxed Cell: [[17.62110226 0. 0. ] [ 0. 17.62110226 0. ] [ 0. 0. 17.62110226]] Unrelaxed Cell Vector: [17.621102258563038, 0.0, 17.621102258563038, 0.0, 0.0, 17.621102258563038] Unrelaxed Cell Energy: -2229.498718664727 Energy of Unrelaxed Cell With Vacancy: -2229.498718664727 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -2223.579783* 0.2095 FIRE: 1 13:58:20 -2223.586093* 0.1864 FIRE: 2 13:58:20 -2223.596196* 0.1426 FIRE: 3 13:58:20 -2223.606119* 0.0830 FIRE: 4 13:58:20 -2223.612237* 0.0323 FIRE: 5 13:58:20 -2223.613343* 0.0449 FIRE: 6 13:58:20 -2223.613542* 0.0429 FIRE: 7 13:58:20 -2223.613912* 0.0390 FIRE: 8 13:58:20 -2223.614400* 0.0335 FIRE: 9 13:58:20 -2223.614939* 0.0265 FIRE: 10 13:58:20 -2223.615458* 0.0184 FIRE: 11 13:58:20 -2223.615894* 0.0134 FIRE: 12 13:58:20 -2223.616207* 0.0118 FIRE: 13 13:58:20 -2223.616403* 0.0111 FIRE: 14 13:58:20 -2223.616483* 0.0168 FIRE: 15 13:58:20 -2223.616492* 0.0166 FIRE: 16 13:58:20 -2223.616510* 0.0162 FIRE: 17 13:58:20 -2223.616536* 0.0156 FIRE: 18 13:58:20 -2223.616568* 0.0148 FIRE: 19 13:58:20 -2223.616606* 0.0138 FIRE: 20 13:58:20 -2223.616648* 0.0127 FIRE: 21 13:58:20 -2223.616692* 0.0114 FIRE: 22 13:58:20 -2223.616740* 0.0099 FIRE: 23 13:58:20 -2223.616793* 0.0080 FIRE: 24 13:58:20 -2223.616846* 0.0065 FIRE: 25 13:58:20 -2223.616898* 0.0056 FIRE: 26 13:58:20 -2223.616947* 0.0047 FIRE: 27 13:58:20 -2223.616993* 0.0048 FIRE: 28 13:58:20 -2223.617039* 0.0050 FIRE: 29 13:58:20 -2223.617089* 0.0057 FIRE: 30 13:58:20 -2223.617144* 0.0058 FIRE: 31 13:58:20 -2223.617196* 0.0048 FIRE: 32 13:58:20 -2223.617232* 0.0026 FIRE: 33 13:58:20 -2223.617237* 0.0024 FIRE: 34 13:58:20 -2223.617237* 0.0023 FIRE: 35 13:58:20 -2223.617239* 0.0021 FIRE: 36 13:58:20 -2223.617241* 0.0019 FIRE: 37 13:58:20 -2223.617244* 0.0016 FIRE: 38 13:58:20 -2223.617246* 0.0013 FIRE: 39 13:58:20 -2223.617249* 0.0010 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422272 Iterations: 318 Function evaluations: 597 Current VFE: 1.4222721816604462 Energy of Supercell: -2229.498718664727 Unrelaxed Cell Volume: 5471.409428355122 Current Relaxed Cell Volume: 5470.0448960453 Current Relaxation Volume: 1.3645323098216977 Current Cell: [[ 1.76196375e+01 0.00000000e+00 0.00000000e+00] [ 5.46902263e-07 1.76196382e+01 0.00000000e+00] [-1.22333448e-06 8.92323185e-07 1.76196361e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:23 -2223.617449* 0.0010 FIRE: 1 13:58:23 -2223.617450* 0.0010 FIRE: 2 13:58:23 -2223.617452* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422269 Iterations: 136 Function evaluations: 312 Current VFE: 1.4222691409345316 Energy of Supercell: -2229.498718664727 Unrelaxed Cell Volume: 5471.409428355122 Current Relaxed Cell Volume: 5470.044861606373 Current Relaxation Volume: 1.3645667487489845 Current Cell: [[ 1.76196379e+01 0.00000000e+00 0.00000000e+00] [ 5.57438967e-07 1.76196369e+01 0.00000000e+00] [-1.22980474e-06 9.05227315e-07 1.76196369e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:24 -2223.617452* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422269 Iterations: 114 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:25 -2223.617452* 0.0009 FIRE: 1 13:58:25 -2223.617453* 0.0009 FIRE: 2 13:58:25 -2223.617454* 0.0008 FIRE: 3 13:58:25 -2223.617456* 0.0007 FIRE: 4 13:58:25 -2223.617458* 0.0005 FIRE: 5 13:58:25 -2223.617459* 0.0003 FIRE: 6 13:58:25 -2223.617460* 0.0002 FIRE: 7 13:58:25 -2223.617461* 0.0002 FIRE: 8 13:58:25 -2223.617461* 0.0003 FIRE: 9 13:58:25 -2223.617461* 0.0003 FIRE: 10 13:58:25 -2223.617461* 0.0003 FIRE: 11 13:58:25 -2223.617461* 0.0002 FIRE: 12 13:58:25 -2223.617461* 0.0002 FIRE: 13 13:58:25 -2223.617461* 0.0002 FIRE: 14 13:58:25 -2223.617461* 0.0002 FIRE: 15 13:58:25 -2223.617462* 0.0001 FIRE: 16 13:58:25 -2223.617462* 0.0001 FIRE: 17 13:58:25 -2223.617462* 0.0001 FIRE: 18 13:58:25 -2223.617462* 0.0001 FIRE: 19 13:58:25 -2223.617462* 0.0001 FIRE: 20 13:58:25 -2223.617462* 0.0001 Optimization terminated successfully. Current function value: 1.422260 Iterations: 170 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4222595153437396 Vacancy Formation Energy (unrelaxed): 1.4599380755789753 Unrelaxed Cell Volume: 5471.409428355122 Relaxed Cell Volume: 5470.044861606373 Relaxation Volume: 1.3645667487489845 Relaxed Cell Vector: [17.619635706528335, 5.424003121879884e-07, 17.61963494174344, -1.2634032831831287e-06, 9.32806724140173e-07, 17.619634892805575] Unrelaxed Cell Vector: [17.621102258563038, 0.0, 17.621102258563038, 0.0, 0.0, 17.621102258563038] Relaxed Cell: [[ 1.76196357e+01 0.00000000e+00 0.00000000e+00] [ 5.42400312e-07 1.76196349e+01 0.00000000e+00] [-1.26340328e-06 9.32806724e-07 1.76196349e+01]] Unrelaxed Cell: [[17.62110226 0. 0. ] [ 0. 17.62110226 0. ] [ 0. 0. 17.62110226]] Supercell Size: 6 Unrelaxed Cell: [[21.14532271 0. 0. ] [ 0. 21.14532271 0. ] [ 0. 0. 21.14532271]] Unrelaxed Cell Vector: [21.145322710275646, 0.0, 21.145322710275646, 0.0, 0.0, 21.145322710275646] Unrelaxed Cell Energy: -3852.5737858551756 Energy of Unrelaxed Cell With Vacancy: -3852.5737858551756 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:27 -3846.654850* 0.2095 FIRE: 1 13:58:27 -3846.661160* 0.1864 FIRE: 2 13:58:27 -3846.671263* 0.1426 FIRE: 3 13:58:27 -3846.681186* 0.0830 FIRE: 4 13:58:27 -3846.687304* 0.0323 FIRE: 5 13:58:27 -3846.688410* 0.0449 FIRE: 6 13:58:27 -3846.688609* 0.0429 FIRE: 7 13:58:27 -3846.688979* 0.0390 FIRE: 8 13:58:27 -3846.689468* 0.0335 FIRE: 9 13:58:27 -3846.690007* 0.0265 FIRE: 10 13:58:27 -3846.690525* 0.0184 FIRE: 11 13:58:27 -3846.690961* 0.0134 FIRE: 12 13:58:27 -3846.691275* 0.0118 FIRE: 13 13:58:27 -3846.691470* 0.0111 FIRE: 14 13:58:27 -3846.691550* 0.0168 FIRE: 15 13:58:27 -3846.691560* 0.0166 FIRE: 16 13:58:27 -3846.691577* 0.0162 FIRE: 17 13:58:27 -3846.691603* 0.0156 FIRE: 18 13:58:27 -3846.691636* 0.0148 FIRE: 19 13:58:27 -3846.691674* 0.0138 FIRE: 20 13:58:27 -3846.691716* 0.0127 FIRE: 21 13:58:27 -3846.691759* 0.0114 FIRE: 22 13:58:27 -3846.691808* 0.0099 FIRE: 23 13:58:27 -3846.691861* 0.0080 FIRE: 24 13:58:27 -3846.691914* 0.0065 FIRE: 25 13:58:27 -3846.691966* 0.0056 FIRE: 26 13:58:27 -3846.692016* 0.0047 FIRE: 27 13:58:27 -3846.692063* 0.0048 FIRE: 28 13:58:27 -3846.692111* 0.0050 FIRE: 29 13:58:27 -3846.692164* 0.0057 FIRE: 30 13:58:27 -3846.692222* 0.0058 FIRE: 31 13:58:27 -3846.692282* 0.0048 FIRE: 32 13:58:27 -3846.692329* 0.0027 FIRE: 33 13:58:27 -3846.692348* 0.0024 FIRE: 34 13:58:27 -3846.692349* 0.0023 FIRE: 35 13:58:27 -3846.692351* 0.0022 FIRE: 36 13:58:27 -3846.692354* 0.0019 FIRE: 37 13:58:27 -3846.692358* 0.0017 FIRE: 38 13:58:27 -3846.692361* 0.0014 FIRE: 39 13:58:27 -3846.692365* 0.0010 FIRE: 40 13:58:27 -3846.692369* 0.0010 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422303 Iterations: 384 Function evaluations: 683 Current VFE: 1.4223034287610972 Energy of Supercell: -3852.5737858551756 Unrelaxed Cell Volume: 9454.59549219764 Current Relaxed Cell Volume: 9453.227572175421 Current Relaxation Volume: 1.3679200222195504 Current Cell: [[ 2.11443029e+01 0.00000000e+00 0.00000000e+00] [ 1.57338803e-07 2.11443028e+01 0.00000000e+00] [-3.41148082e-07 -2.45072149e-07 2.11443029e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:31 -3846.692485* 0.0012 FIRE: 1 13:58:31 -3846.692487* 0.0011 FIRE: 2 13:58:31 -3846.692490* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422299 Iterations: 115 Function evaluations: 283 Current VFE: 1.4222988092756168 Energy of Supercell: -3852.5737858551756 Unrelaxed Cell Volume: 9454.59549219764 Current Relaxed Cell Volume: 9453.22700546653 Current Relaxation Volume: 1.3684867311112612 Current Cell: [[ 2.11443051e+01 0.00000000e+00 0.00000000e+00] [ 1.58692624e-07 2.11443011e+01 0.00000000e+00] [-3.45096496e-07 -2.47938673e-07 2.11443011e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:33 -3846.692490* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.422299 Iterations: 100 Function evaluations: 267 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:35 -3846.692490* 0.0010 FIRE: 1 13:58:35 -3846.692491* 0.0009 FIRE: 2 13:58:35 -3846.692493* 0.0008 FIRE: 3 13:58:35 -3846.692497* 0.0006 FIRE: 4 13:58:35 -3846.692500* 0.0006 FIRE: 5 13:58:35 -3846.692504* 0.0005 FIRE: 6 13:58:35 -3846.692507* 0.0004 FIRE: 7 13:58:35 -3846.692510* 0.0003 FIRE: 8 13:58:35 -3846.692512* 0.0003 FIRE: 9 13:58:35 -3846.692514* 0.0004 FIRE: 10 13:58:35 -3846.692515* 0.0004 FIRE: 11 13:58:35 -3846.692515* 0.0003 FIRE: 12 13:58:35 -3846.692515* 0.0003 FIRE: 13 13:58:35 -3846.692515* 0.0003 FIRE: 14 13:58:35 -3846.692515* 0.0003 FIRE: 15 13:58:35 -3846.692516* 0.0002 FIRE: 16 13:58:35 -3846.692516* 0.0002 FIRE: 17 13:58:35 -3846.692516* 0.0001 FIRE: 18 13:58:35 -3846.692516* 0.0001 FIRE: 19 13:58:35 -3846.692516* 0.0001 FIRE: 20 13:58:35 -3846.692516* 0.0000 Optimization terminated successfully. Current function value: 1.422272 Iterations: 168 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4222720417751589 Vacancy Formation Energy (unrelaxed): 1.459938075593982 Unrelaxed Cell Volume: 9454.59549219764 Relaxed Cell Volume: 9453.22700546653 Relaxation Volume: 1.3684867311112612 Relaxed Cell Vector: [21.144303012211623, 1.6176419890989367e-07, 21.144304527565517, -3.423252816629352e-07, -2.509903932079738e-07, 21.14430260311577] Unrelaxed Cell Vector: [21.145322710275646, 0.0, 21.145322710275646, 0.0, 0.0, 21.145322710275646] Relaxed Cell: [[ 2.11443030e+01 0.00000000e+00 0.00000000e+00] [ 1.61764199e-07 2.11443045e+01 0.00000000e+00] [-3.42325282e-07 -2.50990393e-07 2.11443026e+01]] Unrelaxed Cell: [[21.14532271 0. 0. ] [ 0. 21.14532271 0. ] [ 0. 0. 21.14532271]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.4599380755719267, 1.4599380755789753, 1.459938075593982] Formation Energy By Size: [1.422280205101515, 1.4222595153437396, 1.4222720417751589] Relaxation Volume By Size: [1.363679169036459, 1.3645667487489845, 1.3684867311112612] [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: [1.45993808 1.45993808] Fitting Results: (array([ 1.45993808e+00, -9.24429266e-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: [1.42228021 1.42225952] Fitting Results: (array([1.42223781, 0.00271341]), 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: [1.36367917 1.36456675] Fitting Results: (array([ 1.36549798, -0.1164039 ]), 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: [1.45993808 1.45993808] Fitting Results: (array([ 1.45993808e+00, -4.45260967e-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: [1.42225952 1.42227204] Fitting Results: (array([ 1.42228925, -0.00371663]), 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: [1.36456675 1.36848673] Fitting Results: (array([ 1.37387132, -1.16307169]), 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: [1.45993808 1.45993808 1.45993808] Fitting Results: (array([ 1.45993808e+00, -1.82162761e-09]), array([4.31767233e-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: [1.42228021 1.42225952 1.42227204] Fitting Results: (array([1.42226043e+00, 1.07826385e-03]), array([1.43416814e-10]), 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: [1.36367917 1.36456675 1.36848673] Fitting Results: (array([ 1.36918067, -0.38256936]), array([3.80005477e-06]), 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: [1.45993808 1.45993808 1.45993808] Fitting Results: (array([ 1.45993808e+00, -1.97540318e-08, 6.22550076e-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: [1.42228021 1.42225952 1.42227204] Fitting Results: (array([ 1.42233081, -0.03160412, 0.11346175]), 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: [1.36367917 1.36456675 1.36848673] Fitting Results: (array([ 1.38063654, -5.70253229, 18.46904239]), 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: [1.45993808 1.45993808 1.45993808] Fitting Results: (array([ 1.45993808e+00, -1.12864475e-08, 1.20339315e-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: [1.42228021 1.42225952 1.42227204] Fitting Results: (array([ 1.42231871, -0.01617167, 0.21932227]), 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: [1.36367917 1.36456675 1.36848673] Fitting Results: (array([ 1.3786663 , -3.19047457, 35.70077322]), 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: [1.45993808 1.45993808 1.45993808] Fitting Results: (array([ 1.45993808e+00, -8.50499362e-09, 3.20869849e-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: [1.42228021 1.42225952 1.42227204] Fitting Results: (array([ 1.42231091, -0.01110239, 0.58479561]), 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: [1.36367917 1.36456675 1.36848673] Fitting Results: (array([ 1.37739694, -2.36530737, 95.1916814 ]), 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: [[1.4599380755863696, 1.459938075614596], [1.459938075598784], [1.4599380756373999], [1.4599380756307592], [1.4599380756264793]] Formation Energy Fits By Size: [[1.4222378080568925, 1.4222892484117238], [1.4222604320915628], [1.4223308094931104], [1.4223187056151305], [1.4223109075084939]] Relaxation Volume Fits By Size: [[1.3654979799227809, 1.3738713222682344], [1.369180668118634], [1.3806365392625741], [1.3786662979147455], [1.3773969400978987]] [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" 1.459938075614596 "source-unit" "eV" "source-std-uncert-value" 2.676750045794568e-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" 3.524220451712608 "source-unit" "angstrom" } "host-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "host-c" { "source-value" 3.524220451712608 "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" 4.458997437328881 "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" 3.524220451712608 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.524220451712608 "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" 1.4222892484117238 "source-unit" "eV" "source-std-uncert-value" 4.943503379985454e-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" 3.524220451712608 "source-unit" "angstrom" } "host-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "host-c" { "source-value" 3.524220451712608 "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" 4.458997437328881 "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" 3.524220451712608 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.524220451712608 "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" 1.3738713222682344 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006879871569117735 } "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" 3.524220451712608 "source-unit" "angstrom" } "host-b" { "source-value" 3.524220451712608 "source-unit" "angstrom" } "host-c" { "source-value" 3.524220451712608 "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" ] } } ]