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_ZhouJohnsonWadley_2004NISTretabulation_CuAgAu__MO_318213562153_000 [4.080053436756135] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32021375 0. 0. ] [ 0. 16.32021375 0. ] [ 0. 0. 16.32021375]] Unrelaxed Cell Vector: [16.32021374702454, 0.0, 16.32021374702454, 0.0, 0.0, 16.32021374702454] Unrelaxed Cell Energy: -1006.0812898977105 Energy of Unrelaxed Cell With Vacancy: -1006.0812898977105 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:56 -1001.074449* 0.1792 FIRE: 1 13:31:56 -1001.079230* 0.1726 FIRE: 2 13:31:56 -1001.088149* 0.1597 FIRE: 3 13:31:56 -1001.100007* 0.1405 FIRE: 4 13:31:56 -1001.113198* 0.1157 FIRE: 5 13:31:56 -1001.125922* 0.0860 FIRE: 6 13:31:56 -1001.136526* 0.0525 FIRE: 7 13:31:56 -1001.143722* 0.0291 FIRE: 8 13:31:56 -1001.147157* 0.0235 FIRE: 9 13:31:56 -1001.146503* 0.0520 FIRE: 10 13:31:56 -1001.146689* 0.0509 FIRE: 11 13:31:56 -1001.147047* 0.0487 FIRE: 12 13:31:56 -1001.147548* 0.0454 FIRE: 13 13:31:56 -1001.148155* 0.0412 FIRE: 14 13:31:56 -1001.148822* 0.0362 FIRE: 15 13:31:56 -1001.149497* 0.0303 FIRE: 16 13:31:56 -1001.150133* 0.0239 FIRE: 17 13:31:56 -1001.150734* 0.0164 FIRE: 18 13:31:56 -1001.151229* 0.0077 FIRE: 19 13:31:56 -1001.151503* 0.0039 FIRE: 20 13:31:56 -1001.151506* 0.0105 FIRE: 21 13:31:56 -1001.151510* 0.0104 FIRE: 22 13:31:56 -1001.151518* 0.0102 FIRE: 23 13:31:56 -1001.151529* 0.0098 FIRE: 24 13:31:56 -1001.151543* 0.0094 FIRE: 25 13:31:56 -1001.151559* 0.0088 FIRE: 26 13:31:57 -1001.151578* 0.0081 FIRE: 27 13:31:57 -1001.151596* 0.0074 FIRE: 28 13:31:57 -1001.151617* 0.0065 FIRE: 29 13:31:57 -1001.151639* 0.0053 FIRE: 30 13:31:57 -1001.151660* 0.0040 FIRE: 31 13:31:57 -1001.151679* 0.0025 FIRE: 32 13:31:57 -1001.151692* 0.0015 FIRE: 33 13:31:57 -1001.151698* 0.0016 FIRE: 34 13:31:57 -1001.151698* 0.0023 FIRE: 35 13:31:57 -1001.151698* 0.0022 FIRE: 36 13:31:57 -1001.151699* 0.0022 FIRE: 37 13:31:57 -1001.151700* 0.0021 FIRE: 38 13:31:57 -1001.151701* 0.0019 FIRE: 39 13:31:57 -1001.151703* 0.0018 FIRE: 40 13:31:57 -1001.151705* 0.0017 FIRE: 41 13:31:57 -1001.151707* 0.0016 FIRE: 42 13:31:57 -1001.151709* 0.0014 FIRE: 43 13:31:57 -1001.151711* 0.0013 FIRE: 44 13:31:57 -1001.151713* 0.0010 FIRE: 45 13:31:57 -1001.151715* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992885 Iterations: 188 Function evaluations: 420 Current VFE: 0.9928845044320269 Energy of Supercell: -1006.0812898977105 Unrelaxed Cell Volume: 4346.878759923414 Current Relaxed Cell Volume: 4339.400406977266 Current Relaxation Volume: 7.4783529461474245 Current Cell: [[ 1.63108494e+01 0.00000000e+00 0.00000000e+00] [-3.39569370e-05 1.63108500e+01 0.00000000e+00] [ 7.78841638e-05 1.07982100e-04 1.63108484e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:12 -1001.158400* 0.0026 FIRE: 1 13:32:12 -1001.158401* 0.0024 FIRE: 2 13:32:12 -1001.158403* 0.0021 FIRE: 3 13:32:12 -1001.158406* 0.0018 FIRE: 4 13:32:12 -1001.158408* 0.0013 FIRE: 5 13:32:12 -1001.158410* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992875 Iterations: 320 Function evaluations: 592 Current VFE: 0.992874736332169 Energy of Supercell: -1006.0812898977105 Unrelaxed Cell Volume: 4346.878759923414 Current Relaxed Cell Volume: 4339.394032192465 Current Relaxation Volume: 7.484727730949089 Current Cell: [[ 1.63108423e+01 0.00000000e+00 0.00000000e+00] [-6.13204844e-07 1.63108407e+01 0.00000000e+00] [ 2.90213818e-07 7.38955390e-07 1.63108409e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:23 -1001.158410* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.992875 Iterations: 110 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:27 -1001.158410* 0.0008 FIRE: 1 13:32:27 -1001.158410* 0.0007 FIRE: 2 13:32:27 -1001.158411* 0.0007 FIRE: 3 13:32:27 -1001.158411* 0.0006 FIRE: 4 13:32:27 -1001.158412* 0.0005 FIRE: 5 13:32:27 -1001.158413* 0.0004 FIRE: 6 13:32:27 -1001.158414* 0.0004 FIRE: 7 13:32:27 -1001.158414* 0.0003 FIRE: 8 13:32:27 -1001.158415* 0.0002 FIRE: 9 13:32:27 -1001.158415* 0.0002 FIRE: 10 13:32:27 -1001.158416* 0.0002 FIRE: 11 13:32:27 -1001.158415* 0.0002 FIRE: 12 13:32:27 -1001.158415* 0.0002 FIRE: 13 13:32:27 -1001.158415* 0.0002 FIRE: 14 13:32:28 -1001.158415* 0.0002 FIRE: 15 13:32:28 -1001.158415* 0.0002 FIRE: 16 13:32:28 -1001.158416* 0.0001 FIRE: 17 13:32:28 -1001.158416* 0.0001 FIRE: 18 13:32:28 -1001.158416* 0.0001 FIRE: 19 13:32:28 -1001.158416* 0.0001 FIRE: 20 13:32:28 -1001.158416* 0.0001 Optimization terminated successfully. Current function value: 0.992869 Iterations: 187 Function evaluations: 448 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.99286926036757 Vacancy Formation Energy (unrelaxed): 1.0768354846375132 Unrelaxed Cell Volume: 4346.878759923414 Relaxed Cell Volume: 4339.394032192465 Relaxation Volume: 7.484727730949089 Relaxed Cell Vector: [16.31083627882896, -6.072443142717177e-07, 16.310837937024594, 2.9576474415061315e-07, 7.5589634468983e-07, 16.31083715052803] Unrelaxed Cell Vector: [16.32021374702454, 0.0, 16.32021374702454, 0.0, 0.0, 16.32021374702454] Relaxed Cell: [[ 1.63108363e+01 0.00000000e+00 0.00000000e+00] [-6.07244314e-07 1.63108379e+01 0.00000000e+00] [ 2.95764744e-07 7.55896345e-07 1.63108372e+01]] Unrelaxed Cell: [[16.32021375 0. 0. ] [ 0. 16.32021375 0. ] [ 0. 0. 16.32021375]] Supercell Size: 5 Unrelaxed Cell: [[20.40026718 0. 0. ] [ 0. 20.40026718 0. ] [ 0. 0. 20.40026718]] Unrelaxed Cell Vector: [20.400267183780674, 0.0, 20.400267183780674, 0.0, 0.0, 20.400267183780674] Unrelaxed Cell Energy: -1965.0025193311196 Energy of Unrelaxed Cell With Vacancy: -1965.0025193311196 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:39 -1959.995679* 0.1792 FIRE: 1 13:32:39 -1960.000459* 0.1726 FIRE: 2 13:32:39 -1960.009380* 0.1597 FIRE: 3 13:32:39 -1960.021243* 0.1405 FIRE: 4 13:32:39 -1960.034447* 0.1157 FIRE: 5 13:32:39 -1960.047203* 0.0860 FIRE: 6 13:32:39 -1960.057873* 0.0526 FIRE: 7 13:32:39 -1960.065196* 0.0294 FIRE: 8 13:32:39 -1960.068911* 0.0230 FIRE: 9 13:32:39 -1960.068740* 0.0518 FIRE: 10 13:32:39 -1960.068944* 0.0507 FIRE: 11 13:32:39 -1960.069336* 0.0485 FIRE: 12 13:32:39 -1960.069889* 0.0452 FIRE: 13 13:32:39 -1960.070562* 0.0410 FIRE: 14 13:32:39 -1960.071308* 0.0359 FIRE: 15 13:32:39 -1960.072076* 0.0300 FIRE: 16 13:32:39 -1960.072814* 0.0236 FIRE: 17 13:32:39 -1960.073529* 0.0160 FIRE: 18 13:32:39 -1960.074163* 0.0074 FIRE: 19 13:32:39 -1960.074617* 0.0050 FIRE: 20 13:32:39 -1960.074833* 0.0108 FIRE: 21 13:32:39 -1960.074830* 0.0182 FIRE: 22 13:32:39 -1960.074843* 0.0180 FIRE: 23 13:32:39 -1960.074870* 0.0175 FIRE: 24 13:32:39 -1960.074909* 0.0168 FIRE: 25 13:32:39 -1960.074957* 0.0159 FIRE: 26 13:32:39 -1960.075014* 0.0148 FIRE: 27 13:32:39 -1960.075075* 0.0135 FIRE: 28 13:32:39 -1960.075139* 0.0121 FIRE: 29 13:32:39 -1960.075210* 0.0103 FIRE: 30 13:32:39 -1960.075284* 0.0082 FIRE: 31 13:32:39 -1960.075355* 0.0058 FIRE: 32 13:32:39 -1960.075418* 0.0030 FIRE: 33 13:32:39 -1960.075466* 0.0026 FIRE: 34 13:32:39 -1960.075497* 0.0027 FIRE: 35 13:32:39 -1960.075514* 0.0049 FIRE: 36 13:32:39 -1960.075527* 0.0064 FIRE: 37 13:32:39 -1960.075543* 0.0069 FIRE: 38 13:32:39 -1960.075566* 0.0064 FIRE: 39 13:32:39 -1960.075589* 0.0047 FIRE: 40 13:32:39 -1960.075598* 0.0021 FIRE: 41 13:32:39 -1960.075599* 0.0021 FIRE: 42 13:32:39 -1960.075602* 0.0020 FIRE: 43 13:32:39 -1960.075606* 0.0019 FIRE: 44 13:32:39 -1960.075611* 0.0017 FIRE: 45 13:32:39 -1960.075617* 0.0015 FIRE: 46 13:32:39 -1960.075622* 0.0013 FIRE: 47 13:32:39 -1960.075627* 0.0011 FIRE: 48 13:32:39 -1960.075631* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993444 Iterations: 228 Function evaluations: 476 Current VFE: 0.9934437625979626 Energy of Supercell: -1965.0025193311196 Unrelaxed Cell Volume: 8489.997577975408 Current Relaxed Cell Volume: 8482.513491391102 Current Relaxation Volume: 7.48408658430526 Current Cell: [[2.03942934e+01 0.00000000e+00 0.00000000e+00] [3.55197056e-06 2.03942598e+01 0.00000000e+00] [1.90046691e-05 1.20372468e-04 2.03942599e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:43 -1960.079071* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993444 Iterations: 127 Function evaluations: 309 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:45 -1960.079071* 0.0007 FIRE: 1 13:32:45 -1960.079071* 0.0006 FIRE: 2 13:32:45 -1960.079072* 0.0006 FIRE: 3 13:32:45 -1960.079073* 0.0005 FIRE: 4 13:32:45 -1960.079075* 0.0004 FIRE: 5 13:32:45 -1960.079076* 0.0004 FIRE: 6 13:32:45 -1960.079078* 0.0004 FIRE: 7 13:32:45 -1960.079079* 0.0004 FIRE: 8 13:32:45 -1960.079080* 0.0005 FIRE: 9 13:32:45 -1960.079081* 0.0005 FIRE: 10 13:32:45 -1960.079082* 0.0004 FIRE: 11 13:32:45 -1960.079083* 0.0002 FIRE: 12 13:32:45 -1960.079083* 0.0002 FIRE: 13 13:32:45 -1960.079083* 0.0002 FIRE: 14 13:32:45 -1960.079083* 0.0001 FIRE: 15 13:32:45 -1960.079083* 0.0001 FIRE: 16 13:32:45 -1960.079083* 0.0001 FIRE: 17 13:32:45 -1960.079083* 0.0001 FIRE: 18 13:32:45 -1960.079083* 0.0001 FIRE: 19 13:32:45 -1960.079083* 0.0000 FIRE: 20 13:32:45 -1960.079083* 0.0000 Optimization terminated successfully. Current function value: 0.993432 Iterations: 220 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9934315291914118 Vacancy Formation Energy (unrelaxed): 1.0768354846304646 Unrelaxed Cell Volume: 8489.997577975408 Relaxed Cell Volume: 8482.513491391102 Relaxation Volume: 7.48408658430526 Relaxed Cell Vector: [20.394273183041115, 4.298224821204661e-06, 20.394272817335, 2.6343906979005007e-05, 1.961741846170116e-06, 20.394273160341925] Unrelaxed Cell Vector: [20.400267183780674, 0.0, 20.400267183780674, 0.0, 0.0, 20.400267183780674] Relaxed Cell: [[2.03942732e+01 0.00000000e+00 0.00000000e+00] [4.29822482e-06 2.03942728e+01 0.00000000e+00] [2.63439070e-05 1.96174185e-06 2.03942732e+01]] Unrelaxed Cell: [[20.40026718 0. 0. ] [ 0. 20.40026718 0. ] [ 0. 0. 20.40026718]] Supercell Size: 6 Unrelaxed Cell: [[24.48032062 0. 0. ] [ 0. 24.48032062 0. ] [ 0. 0. 24.48032062]] Unrelaxed Cell Vector: [24.48032062053681, 0.0, 24.48032062053681, 0.0, 0.0, 24.48032062053681] Unrelaxed Cell Energy: -3395.5243534059837 Energy of Unrelaxed Cell With Vacancy: -3395.5243534059837 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:49 -3390.517513* 0.1792 FIRE: 1 13:32:49 -3390.522293* 0.1726 FIRE: 2 13:32:49 -3390.531214* 0.1597 FIRE: 3 13:32:49 -3390.543077* 0.1405 FIRE: 4 13:32:49 -3390.556282* 0.1157 FIRE: 5 13:32:49 -3390.569039* 0.0860 FIRE: 6 13:32:49 -3390.579713* 0.0526 FIRE: 7 13:32:49 -3390.587046* 0.0294 FIRE: 8 13:32:49 -3390.590790* 0.0230 FIRE: 9 13:32:49 -3390.590689* 0.0519 FIRE: 10 13:32:49 -3390.590897* 0.0507 FIRE: 11 13:32:49 -3390.591298* 0.0485 FIRE: 12 13:32:49 -3390.591865* 0.0452 FIRE: 13 13:32:49 -3390.592556* 0.0410 FIRE: 14 13:32:49 -3390.593326* 0.0358 FIRE: 15 13:32:49 -3390.594121* 0.0300 FIRE: 16 13:32:49 -3390.594892* 0.0236 FIRE: 17 13:32:49 -3390.595660* 0.0160 FIRE: 18 13:32:49 -3390.596350* 0.0075 FIRE: 19 13:32:49 -3390.596878* 0.0054 FIRE: 20 13:32:49 -3390.597190* 0.0108 FIRE: 21 13:32:49 -3390.597293* 0.0182 FIRE: 22 13:32:49 -3390.597308* 0.0180 FIRE: 23 13:32:49 -3390.597339* 0.0175 FIRE: 24 13:32:49 -3390.597384* 0.0169 FIRE: 25 13:32:49 -3390.597441* 0.0160 FIRE: 26 13:32:49 -3390.597507* 0.0149 FIRE: 27 13:32:49 -3390.597581* 0.0136 FIRE: 28 13:32:49 -3390.597659* 0.0121 FIRE: 29 13:32:49 -3390.597748* 0.0104 FIRE: 30 13:32:49 -3390.597844* 0.0083 FIRE: 31 13:32:49 -3390.597944* 0.0060 FIRE: 32 13:32:50 -3390.598042* 0.0033 FIRE: 33 13:32:50 -3390.598134* 0.0030 FIRE: 34 13:32:50 -3390.598217* 0.0031 FIRE: 35 13:32:50 -3390.598294* 0.0044 FIRE: 36 13:32:50 -3390.598371* 0.0059 FIRE: 37 13:32:50 -3390.598455* 0.0065 FIRE: 38 13:32:50 -3390.598542* 0.0058 FIRE: 39 13:32:50 -3390.598616* 0.0038 FIRE: 40 13:32:50 -3390.598649* 0.0014 FIRE: 41 13:32:50 -3390.598650* 0.0013 FIRE: 42 13:32:50 -3390.598652* 0.0013 FIRE: 43 13:32:50 -3390.598654* 0.0011 FIRE: 44 13:32:50 -3390.598657* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993706 Iterations: 179 Function evaluations: 400 Current VFE: 0.9937064553969321 Energy of Supercell: -3395.5243534059837 Unrelaxed Cell Volume: 14670.715814741492 Current Relaxed Cell Volume: 14663.237367513313 Current Relaxation Volume: 7.478447228178993 Current Cell: [[2.44761590e+01 0.00000000e+00 0.00000000e+00] [1.82383879e-05 2.44761611e+01 0.00000000e+00] [1.03486310e-04 2.75716610e-05 2.44761608e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:55 -3390.600642* 0.0011 FIRE: 1 13:32:55 -3390.600643* 0.0010 FIRE: 2 13:32:55 -3390.600644* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993704 Iterations: 184 Function evaluations: 394 Current VFE: 0.9937038930856943 Energy of Supercell: -3395.5243534059837 Unrelaxed Cell Volume: 14670.715814741492 Current Relaxed Cell Volume: 14663.23765902066 Current Relaxation Volume: 7.478155720831637 Current Cell: [[2.44761604e+01 0.00000000e+00 0.00000000e+00] [2.96541427e-05 2.44761630e+01 0.00000000e+00] [1.35730859e-06 2.75921141e-05 2.44761579e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:59 -3390.600644* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993704 Iterations: 195 Function evaluations: 400 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:03 -3390.600644* 0.0009 FIRE: 1 13:33:03 -3390.600645* 0.0009 FIRE: 2 13:33:03 -3390.600646* 0.0008 FIRE: 3 13:33:03 -3390.600648* 0.0006 FIRE: 4 13:33:03 -3390.600650* 0.0005 FIRE: 5 13:33:03 -3390.600651* 0.0003 FIRE: 6 13:33:03 -3390.600653* 0.0004 FIRE: 7 13:33:03 -3390.600654* 0.0004 FIRE: 8 13:33:03 -3390.600655* 0.0003 FIRE: 9 13:33:03 -3390.600656* 0.0003 FIRE: 10 13:33:03 -3390.600657* 0.0003 FIRE: 11 13:33:03 -3390.600658* 0.0002 FIRE: 12 13:33:03 -3390.600659* 0.0004 FIRE: 13 13:33:03 -3390.600659* 0.0005 FIRE: 14 13:33:03 -3390.600659* 0.0004 FIRE: 15 13:33:03 -3390.600659* 0.0004 FIRE: 16 13:33:03 -3390.600659* 0.0003 FIRE: 17 13:33:03 -3390.600659* 0.0003 FIRE: 18 13:33:03 -3390.600659* 0.0002 FIRE: 19 13:33:03 -3390.600659* 0.0001 FIRE: 20 13:33:03 -3390.600659* 0.0001 Optimization terminated successfully. Current function value: 0.993689 Iterations: 256 Function evaluations: 544 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9936888844740679 Vacancy Formation Energy (unrelaxed): 1.0768354846463808 Unrelaxed Cell Volume: 14670.715814741492 Relaxed Cell Volume: 14663.23765902066 Relaxation Volume: 7.478155720831637 Relaxed Cell Vector: [24.476158088738696, -1.6395273073542535e-06, 24.476160207686142, 2.6144727966390357e-06, 1.0043229458539858e-06, 24.476163915402886] Unrelaxed Cell Vector: [24.48032062053681, 0.0, 24.48032062053681, 0.0, 0.0, 24.48032062053681] Relaxed Cell: [[ 2.44761581e+01 0.00000000e+00 0.00000000e+00] [-1.63952731e-06 2.44761602e+01 0.00000000e+00] [ 2.61447280e-06 1.00432295e-06 2.44761639e+01]] Unrelaxed Cell: [[24.48032062 0. 0. ] [ 0. 24.48032062 0. ] [ 0. 0. 24.48032062]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0768354846375132, 1.0768354846304646, 1.0768354846463808] Formation Energy By Size: [0.99286926036757, 0.9934315291914118, 0.9936888844740679] Relaxation Volume By Size: [7.484727730949089, 7.48408658430526, 7.478155720831637] [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: [1.07683548 1.07683548] Fitting Results: (array([1.07683548e+00, 9.24388071e-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: [0.99286926 0.99343153] Fitting Results: (array([ 0.99402145, -0.07374017]), 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: [7.48472773 7.48408658] Fitting Results: (array([7.48341391, 0.08408481]), 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: [1.07683548 1.07683548] Fitting Results: (array([ 1.07683548e+00, -4.72233776e-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: [0.99343153 0.99368888] Fitting Results: (array([ 0.99404239, -0.07635816]), 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: [7.48408658 7.47815572] Fitting Results: (array([7.47000893, 1.75970674]), 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: [1.07683548 1.07683548 1.07683548] Fitting Results: (array([ 1.07683548e+00, -5.11566768e-10]), array([1.10604462e-22]), 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: [0.99286926 0.99343153 0.99368888] Fitting Results: (array([ 0.99403066, -0.07440592]), array([2.37742684e-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: [7.48472773 7.48408658 7.47815572] Fitting Results: (array([7.47751825, 0.51019201]), array([9.73922077e-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: [1.07683548 1.07683548 1.07683548] Fitting Results: (array([ 1.07683548e+00, -2.92127633e-08, 9.96404714e-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: [0.99286926 0.99343153 0.99368888] Fitting Results: (array([ 0.99405932, -0.08771253, 0.04619586]), 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: [7.48472773 7.48408658 7.47815572] Fitting Results: (array([ 7.45917842, 9.02697897, -29.56729235]), 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: [1.07683548 1.07683548 1.07683548] Fitting Results: (array([ 1.07683548e+00, -1.56602135e-08, 1.92605648e-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: [0.99286926 0.99343153 0.99368888] Fitting Results: (array([ 0.99405439, -0.08142922, 0.08929688]), 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: [7.48472773 7.48408658 7.47815572] Fitting Results: (array([ 7.4623326 , 5.00539824, -57.15375905]), 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: [1.07683548 1.07683548 1.07683548] Fitting Results: (array([ 1.07683548e+00, -1.12084370e-08, 5.13559058e-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: [0.99286926 0.99343153 0.99368888] Fitting Results: (array([ 0.99405121, -0.07936526, 0.23809904]), 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: [7.48472773 7.48408658 7.47815572] Fitting Results: (array([ 7.46436473, 3.68437902, -152.39340584]), 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: [[1.0768354846230688, 1.0768354846682437], [1.0768354846429373], [1.0768354847047423], [1.0768354846941128], [1.0768354846872639]] Formation Energy Fits By Size: [[0.99402145058036, 0.9940423944777166], [0.9940306619371144], [0.9940593160371699], [0.994054387953395], [0.9940512129608133]] Relaxation Volume Fits By Size: [[7.483413905859272, 7.470008930345894], [7.4775182499727535], [7.459178420328458], [7.4623326012915046], [7.464364730129728]] [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" 1.0768354846682437 "source-unit" "eV" "source-std-uncert-value" 1.5008611626443595e-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" 4.080053436756135 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053436756135 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053436756135 "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" 3.9300050386632166 "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" 4.080053436756135 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053436756135 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053436756135 "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" 0.9940423944777166 "source-unit" "eV" "source-std-uncert-value" 2.261852332236417e-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" 4.080053436756135 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053436756135 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053436756135 "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" 3.9300050386632166 "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" 4.080053436756135 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053436756135 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053436756135 "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" 7.470008930345894 "source-unit" "angstrom^3" "source-std-uncert-value" 0.010844258960656232 } "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" 4.080053436756135 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053436756135 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053436756135 "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" ] } } ]