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_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 [4.079999989271163] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.31999996 0. 0. ] [ 0. 16.31999996 0. ] [ 0. 0. 16.31999996]] Unrelaxed Cell Vector: [16.31999995708465, 0.0, 16.31999995708465, 0.0, 0.0, 16.31999995708465] Unrelaxed Cell Energy: -1006.0800000453113 Energy of Unrelaxed Cell With Vacancy: -1006.0800000453113 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:03 -1001.071283* 0.1079 FIRE: 1 13:31:03 -1001.074116* 0.1050 FIRE: 2 13:31:03 -1001.079384* 0.0991 FIRE: 3 13:31:03 -1001.086362* 0.0903 FIRE: 4 13:31:03 -1001.094119* 0.0787 FIRE: 5 13:31:03 -1001.101685* 0.0645 FIRE: 6 13:31:03 -1001.108206* 0.0479 FIRE: 7 13:31:03 -1001.113089* 0.0294 FIRE: 8 13:31:03 -1001.116298* 0.0258 FIRE: 9 13:31:03 -1001.117398* 0.0305 FIRE: 10 13:31:03 -1001.117479* 0.0299 FIRE: 11 13:31:03 -1001.117636* 0.0286 FIRE: 12 13:31:03 -1001.117857* 0.0268 FIRE: 13 13:31:03 -1001.118126* 0.0245 FIRE: 14 13:31:03 -1001.118424* 0.0217 FIRE: 15 13:31:03 -1001.118730* 0.0185 FIRE: 16 13:31:03 -1001.119023* 0.0150 FIRE: 17 13:31:03 -1001.119311* 0.0109 FIRE: 18 13:31:03 -1001.119563* 0.0062 FIRE: 19 13:31:03 -1001.119742* 0.0038 FIRE: 20 13:31:03 -1001.119823* 0.0046 FIRE: 21 13:31:03 -1001.119808* 0.0074 FIRE: 22 13:31:03 -1001.119813* 0.0073 FIRE: 23 13:31:03 -1001.119822* 0.0071 FIRE: 24 13:31:03 -1001.119834* 0.0067 FIRE: 25 13:31:03 -1001.119850* 0.0062 FIRE: 26 13:31:03 -1001.119868* 0.0056 FIRE: 27 13:31:03 -1001.119887* 0.0049 FIRE: 28 13:31:03 -1001.119906* 0.0042 FIRE: 29 13:31:03 -1001.119927* 0.0038 FIRE: 30 13:31:03 -1001.119947* 0.0034 FIRE: 31 13:31:03 -1001.119965* 0.0029 FIRE: 32 13:31:03 -1001.119979* 0.0022 FIRE: 33 13:31:03 -1001.119986* 0.0018 FIRE: 34 13:31:03 -1001.119987* 0.0029 FIRE: 35 13:31:03 -1001.119988* 0.0029 FIRE: 36 13:31:03 -1001.119988* 0.0028 FIRE: 37 13:31:03 -1001.119989* 0.0027 FIRE: 38 13:31:03 -1001.119991* 0.0026 FIRE: 39 13:31:03 -1001.119992* 0.0025 FIRE: 40 13:31:03 -1001.119994* 0.0023 FIRE: 41 13:31:03 -1001.119995* 0.0021 FIRE: 42 13:31:03 -1001.119997* 0.0019 FIRE: 43 13:31:03 -1001.119999* 0.0016 FIRE: 44 13:31:03 -1001.120001* 0.0012 FIRE: 45 13:31:03 -1001.120003* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024420 Iterations: 260 Function evaluations: 520 Current VFE: 1.0244197559134136 Energy of Supercell: -1006.0800000453113 Unrelaxed Cell Volume: 4346.707933709468 Current Relaxed Cell Volume: 4339.863268336001 Current Relaxation Volume: 6.844665373467251 Current Cell: [[1.63114289e+01 0.00000000e+00 0.00000000e+00] [5.38726879e-05 1.63114279e+01 0.00000000e+00] [9.43852992e-06 8.39546304e-05 1.63114308e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:09 -1001.125580* 0.0043 FIRE: 1 13:31:09 -1001.125583* 0.0041 FIRE: 2 13:31:09 -1001.125587* 0.0037 FIRE: 3 13:31:09 -1001.125593* 0.0032 FIRE: 4 13:31:09 -1001.125599* 0.0025 FIRE: 5 13:31:09 -1001.125605* 0.0017 FIRE: 6 13:31:09 -1001.125609* 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024391 Iterations: 284 Function evaluations: 533 Current VFE: 1.0243905408174214 Energy of Supercell: -1006.0800000453113 Unrelaxed Cell Volume: 4346.707933709468 Current Relaxed Cell Volume: 4339.840245747207 Current Relaxation Volume: 6.867687962261698 Current Cell: [[1.63114013e+01 0.00000000e+00 0.00000000e+00] [8.02929670e-07 1.63113993e+01 0.00000000e+00] [1.44829936e-05 4.78458905e-07 1.63114005e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:16 -1001.125610* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024391 Iterations: 147 Function evaluations: 327 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:22 -1001.125610* 0.0009 FIRE: 1 13:31:22 -1001.125610* 0.0009 FIRE: 2 13:31:22 -1001.125611* 0.0009 FIRE: 3 13:31:22 -1001.125612* 0.0008 FIRE: 4 13:31:22 -1001.125613* 0.0007 FIRE: 5 13:31:22 -1001.125614* 0.0006 FIRE: 6 13:31:22 -1001.125616* 0.0005 FIRE: 7 13:31:22 -1001.125617* 0.0004 FIRE: 8 13:31:22 -1001.125618* 0.0003 FIRE: 9 13:31:22 -1001.125619* 0.0002 FIRE: 10 13:31:22 -1001.125619* 0.0001 FIRE: 11 13:31:22 -1001.125619* 0.0003 FIRE: 12 13:31:22 -1001.125619* 0.0003 FIRE: 13 13:31:22 -1001.125619* 0.0003 FIRE: 14 13:31:22 -1001.125619* 0.0003 FIRE: 15 13:31:22 -1001.125619* 0.0002 FIRE: 16 13:31:22 -1001.125619* 0.0002 FIRE: 17 13:31:23 -1001.125619* 0.0002 FIRE: 18 13:31:23 -1001.125619* 0.0002 FIRE: 19 13:31:23 -1001.125619* 0.0001 FIRE: 20 13:31:23 -1001.125619* 0.0001 Optimization terminated successfully. Current function value: 1.024381 Iterations: 200 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.0243807373294658 Vacancy Formation Energy (unrelaxed): 1.0787166286171441 Unrelaxed Cell Volume: 4346.707933709468 Relaxed Cell Volume: 4339.840245747207 Relaxation Volume: 6.867687962261698 Relaxed Cell Vector: [16.311384864997727, 8.239989493565491e-07, 16.31138645016935, 1.4331709885053795e-05, 4.923980149395395e-07, 16.31138365536498] Unrelaxed Cell Vector: [16.31999995708465, 0.0, 16.31999995708465, 0.0, 0.0, 16.31999995708465] Relaxed Cell: [[1.63113849e+01 0.00000000e+00 0.00000000e+00] [8.23998949e-07 1.63113865e+01 0.00000000e+00] [1.43317099e-05 4.92398015e-07 1.63113837e+01]] Unrelaxed Cell: [[16.31999996 0. 0. ] [ 0. 16.31999996 0. ] [ 0. 0. 16.31999996]] Supercell Size: 5 Unrelaxed Cell: [[20.39999995 0. 0. ] [ 0. 20.39999995 0. ] [ 0. 0. 20.39999995]] Unrelaxed Cell Vector: [20.399999946355813, 0.0, 20.399999946355813, 0.0, 0.0, 20.399999946355813] Unrelaxed Cell Energy: -1965.0000000892753 Energy of Unrelaxed Cell With Vacancy: -1965.0000000892753 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:37 -1959.991283* 0.1079 FIRE: 1 13:31:37 -1959.994116* 0.1050 FIRE: 2 13:31:37 -1959.999385* 0.0991 FIRE: 3 13:31:37 -1960.006364* 0.0903 FIRE: 4 13:31:37 -1960.014129* 0.0787 FIRE: 5 13:31:37 -1960.021713* 0.0645 FIRE: 6 13:31:37 -1960.028275* 0.0479 FIRE: 7 13:31:38 -1960.033243* 0.0295 FIRE: 8 13:31:38 -1960.036634* 0.0255 FIRE: 9 13:31:38 -1960.038086* 0.0302 FIRE: 10 13:31:38 -1960.038182* 0.0296 FIRE: 11 13:31:38 -1960.038368* 0.0284 FIRE: 12 13:31:38 -1960.038631* 0.0265 FIRE: 13 13:31:38 -1960.038955* 0.0242 FIRE: 14 13:31:38 -1960.039320* 0.0213 FIRE: 15 13:31:38 -1960.039703* 0.0181 FIRE: 16 13:31:38 -1960.040082* 0.0145 FIRE: 17 13:31:38 -1960.040475* 0.0104 FIRE: 18 13:31:38 -1960.040852* 0.0059 FIRE: 19 13:31:38 -1960.041182* 0.0048 FIRE: 20 13:31:38 -1960.041439* 0.0056 FIRE: 21 13:31:38 -1960.041619* 0.0078 FIRE: 22 13:31:38 -1960.041739* 0.0103 FIRE: 23 13:31:38 -1960.041829* 0.0109 FIRE: 24 13:31:38 -1960.041905* 0.0108 FIRE: 25 13:31:38 -1960.041957* 0.0098 FIRE: 26 13:31:38 -1960.041970* 0.0095 FIRE: 27 13:31:38 -1960.041995* 0.0090 FIRE: 28 13:31:38 -1960.042030* 0.0083 FIRE: 29 13:31:38 -1960.042072* 0.0074 FIRE: 30 13:31:38 -1960.042117* 0.0064 FIRE: 31 13:31:38 -1960.042161* 0.0051 FIRE: 32 13:31:38 -1960.042200* 0.0038 FIRE: 33 13:31:38 -1960.042235* 0.0022 FIRE: 34 13:31:38 -1960.042258* 0.0009 Relaxation Completed. Steps: 34 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024864 Iterations: 251 Function evaluations: 496 Current VFE: 1.0248644078105826 Energy of Supercell: -1965.0000000892753 Unrelaxed Cell Volume: 8489.663933026297 Current Relaxed Cell Volume: 8482.804263229891 Current Relaxation Volume: 6.859669796405797 Current Cell: [[2.03945068e+01 0.00000000e+00 0.00000000e+00] [3.03823506e-05 2.03945031e+01 0.00000000e+00] [5.30948972e-05 7.71583854e-05 2.03945022e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:51 -1960.045136* 0.0025 FIRE: 1 13:31:51 -1960.045137* 0.0024 FIRE: 2 13:31:51 -1960.045141* 0.0022 FIRE: 3 13:31:51 -1960.045145* 0.0018 FIRE: 4 13:31:51 -1960.045150* 0.0014 FIRE: 5 13:31:51 -1960.045154* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024846 Iterations: 341 Function evaluations: 619 Current VFE: 1.0248456305146192 Energy of Supercell: -1965.0000000892753 Unrelaxed Cell Volume: 8489.663933026297 Current Relaxed Cell Volume: 8482.794701200959 Current Relaxation Volume: 6.86923182533792 Current Cell: [[ 2.03944938e+01 0.00000000e+00 0.00000000e+00] [ 3.09617814e-06 2.03944963e+01 0.00000000e+00] [-4.35620760e-06 -6.89808458e-07 2.03944990e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:11 -1960.045154* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.024846 Iterations: 129 Function evaluations: 313 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:21 -1960.045154* 0.0009 FIRE: 1 13:32:21 -1960.045155* 0.0009 FIRE: 2 13:32:21 -1960.045156* 0.0008 FIRE: 3 13:32:21 -1960.045157* 0.0007 FIRE: 4 13:32:21 -1960.045159* 0.0006 FIRE: 5 13:32:21 -1960.045161* 0.0004 FIRE: 6 13:32:21 -1960.045162* 0.0003 FIRE: 7 13:32:21 -1960.045164* 0.0002 FIRE: 8 13:32:21 -1960.045165* 0.0002 FIRE: 9 13:32:21 -1960.045166* 0.0003 FIRE: 10 13:32:21 -1960.045166* 0.0004 FIRE: 11 13:32:21 -1960.045166* 0.0004 FIRE: 12 13:32:21 -1960.045166* 0.0004 FIRE: 13 13:32:21 -1960.045166* 0.0004 FIRE: 14 13:32:21 -1960.045166* 0.0004 FIRE: 15 13:32:21 -1960.045166* 0.0003 FIRE: 16 13:32:21 -1960.045166* 0.0003 FIRE: 17 13:32:21 -1960.045166* 0.0003 FIRE: 18 13:32:21 -1960.045166* 0.0002 FIRE: 19 13:32:21 -1960.045167* 0.0001 FIRE: 20 13:32:22 -1960.045167* 0.0001 Optimization terminated successfully. Current function value: 1.024833 Iterations: 189 Function evaluations: 442 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.024833483089651 Vacancy Formation Energy (unrelaxed): 1.0787166286220327 Unrelaxed Cell Volume: 8489.663933026297 Relaxed Cell Volume: 8482.794701200959 Relaxation Volume: 6.86923182533792 Relaxed Cell Vector: [20.394491579460414, 3.1583247127726065e-06, 20.394489945437144, -4.289833055404582e-06, -7.073668965753168e-07, 20.39449201568022] Unrelaxed Cell Vector: [20.399999946355813, 0.0, 20.399999946355813, 0.0, 0.0, 20.399999946355813] Relaxed Cell: [[ 2.03944916e+01 0.00000000e+00 0.00000000e+00] [ 3.15832471e-06 2.03944899e+01 0.00000000e+00] [-4.28983306e-06 -7.07366897e-07 2.03944920e+01]] Unrelaxed Cell: [[20.39999995 0. 0. ] [ 0. 20.39999995 0. ] [ 0. 0. 20.39999995]] Supercell Size: 6 Unrelaxed Cell: [[24.47999994 0. 0. ] [ 0. 24.47999994 0. ] [ 0. 0. 24.47999994]] Unrelaxed Cell Vector: [24.479999935626978, 0.0, 24.479999935626978, 0.0, 0.0, 24.479999935626978] Unrelaxed Cell Energy: -3395.5200001540125 Energy of Unrelaxed Cell With Vacancy: -3395.5200001540125 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:35 -3390.511284* 0.1079 FIRE: 1 13:32:35 -3390.514116* 0.1050 FIRE: 2 13:32:35 -3390.519385* 0.0991 FIRE: 3 13:32:35 -3390.526365* 0.0903 FIRE: 4 13:32:35 -3390.534129* 0.0787 FIRE: 5 13:32:35 -3390.541714* 0.0645 FIRE: 6 13:32:35 -3390.548278* 0.0479 FIRE: 7 13:32:35 -3390.553252* 0.0295 FIRE: 8 13:32:35 -3390.556658* 0.0255 FIRE: 9 13:32:35 -3390.558154* 0.0302 FIRE: 10 13:32:35 -3390.557939* 0.0342 FIRE: 11 13:32:35 -3390.558096* 0.0336 FIRE: 12 13:32:35 -3390.558399* 0.0322 FIRE: 13 13:32:35 -3390.558824* 0.0303 FIRE: 14 13:32:35 -3390.559342* 0.0277 FIRE: 15 13:32:35 -3390.559914* 0.0247 FIRE: 16 13:32:35 -3390.560500* 0.0211 FIRE: 17 13:32:35 -3390.561061* 0.0172 FIRE: 18 13:32:35 -3390.561609* 0.0125 FIRE: 19 13:32:35 -3390.562084* 0.0070 FIRE: 20 13:32:35 -3390.562422* 0.0031 FIRE: 21 13:32:35 -3390.562582* 0.0072 FIRE: 22 13:32:35 -3390.562583* 0.0109 FIRE: 23 13:32:35 -3390.562594* 0.0107 FIRE: 24 13:32:35 -3390.562616* 0.0105 FIRE: 25 13:32:35 -3390.562646* 0.0101 FIRE: 26 13:32:35 -3390.562685* 0.0096 FIRE: 27 13:32:35 -3390.562730* 0.0090 FIRE: 28 13:32:35 -3390.562780* 0.0083 FIRE: 29 13:32:35 -3390.562831* 0.0075 FIRE: 30 13:32:35 -3390.562888* 0.0066 FIRE: 31 13:32:35 -3390.562947* 0.0054 FIRE: 32 13:32:35 -3390.563005* 0.0040 FIRE: 33 13:32:35 -3390.563058* 0.0024 FIRE: 34 13:32:35 -3390.563102* 0.0025 FIRE: 35 13:32:35 -3390.563135* 0.0032 FIRE: 36 13:32:35 -3390.563161* 0.0042 FIRE: 37 13:32:35 -3390.563186* 0.0045 FIRE: 38 13:32:35 -3390.563215* 0.0043 FIRE: 39 13:32:35 -3390.563250* 0.0042 FIRE: 40 13:32:35 -3390.563282* 0.0033 FIRE: 41 13:32:35 -3390.563298* 0.0016 FIRE: 42 13:32:36 -3390.563299* 0.0016 FIRE: 43 13:32:36 -3390.563301* 0.0015 FIRE: 44 13:32:36 -3390.563304* 0.0014 FIRE: 45 13:32:36 -3390.563307* 0.0012 FIRE: 46 13:32:36 -3390.563310* 0.0010 FIRE: 47 13:32:36 -3390.563313* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.025013 Iterations: 185 Function evaluations: 411 Current VFE: 1.0250133637437102 Energy of Supercell: -3395.5200001540125 Unrelaxed Cell Volume: 14670.139276269452 Current Relaxed Cell Volume: 14663.266018937835 Current Relaxation Volume: 6.873257331617424 Current Cell: [[ 2.44761738e+01 0.00000000e+00 0.00000000e+00] [-7.71481350e-05 2.44761755e+01 0.00000000e+00] [ 5.02021988e-06 1.50529377e-04 2.44761794e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:43 -3390.564987* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.025013 Iterations: 213 Function evaluations: 431 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:47 -3390.564987* 0.0005 FIRE: 1 13:32:47 -3390.564987* 0.0004 FIRE: 2 13:32:47 -3390.564988* 0.0004 FIRE: 3 13:32:47 -3390.564989* 0.0003 FIRE: 4 13:32:47 -3390.564990* 0.0003 FIRE: 5 13:32:47 -3390.564990* 0.0002 FIRE: 6 13:32:47 -3390.564991* 0.0002 FIRE: 7 13:32:47 -3390.564992* 0.0002 FIRE: 8 13:32:47 -3390.564993* 0.0003 FIRE: 9 13:32:47 -3390.564993* 0.0003 FIRE: 10 13:32:47 -3390.564994* 0.0002 FIRE: 11 13:32:47 -3390.564994* 0.0001 FIRE: 12 13:32:47 -3390.564994* 0.0001 FIRE: 13 13:32:47 -3390.564994* 0.0002 FIRE: 14 13:32:47 -3390.564994* 0.0001 FIRE: 15 13:32:47 -3390.564994* 0.0001 FIRE: 16 13:32:47 -3390.564995* 0.0001 FIRE: 17 13:32:47 -3390.564995* 0.0001 FIRE: 18 13:32:47 -3390.564995* 0.0001 FIRE: 19 13:32:47 -3390.564995* 0.0001 FIRE: 20 13:32:47 -3390.564995* 0.0000 Optimization terminated successfully. Current function value: 1.025005 Iterations: 256 Function evaluations: 547 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.0250054423740949 Vacancy Formation Energy (unrelaxed): 1.0787166286022511 Unrelaxed Cell Volume: 14670.139276269452 Relaxed Cell Volume: 14663.266018937835 Relaxation Volume: 6.873257331617424 Relaxed Cell Vector: [24.476174303514508, 1.8687554041527647e-06, 24.476176387698445, 8.576005411965213e-06, -1.7410460957724116e-06, 24.476175938752036] Unrelaxed Cell Vector: [24.479999935626978, 0.0, 24.479999935626978, 0.0, 0.0, 24.479999935626978] Relaxed Cell: [[ 2.44761743e+01 0.00000000e+00 0.00000000e+00] [ 1.86875540e-06 2.44761764e+01 0.00000000e+00] [ 8.57600541e-06 -1.74104610e-06 2.44761759e+01]] Unrelaxed Cell: [[24.47999994 0. 0. ] [ 0. 24.47999994 0. ] [ 0. 0. 24.47999994]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0787166286171441, 1.0787166286220327, 1.0787166286022511] Formation Energy By Size: [1.0243807373294658, 1.024833483089651, 1.0250054423740949] Relaxation Volume By Size: [6.867687962261698, 6.86923182533792, 6.873257331617424] [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: [1.07871663 1.07871663] Fitting Results: (array([ 1.07871663e+00, -6.41133105e-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: [1.02438074 1.02483348] Fitting Results: (array([ 1.0253085 , -0.05937649]), 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: [6.86768796 6.86923183] Fitting Results: (array([ 6.87085162, -0.20247385]), 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: [1.07871663 1.07871663] Fitting Results: (array([1.07871663e+00, 5.86917125e-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: [1.02483348 1.02500544] Fitting Results: (array([ 1.02524165, -0.05102089]), 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: [6.86923183 6.87325733] Fitting Results: (array([ 6.87878687, -1.19438098]), 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: [1.07871663 1.07871663 1.07871663] Fitting Results: (array([1.07871663e+00, 1.01443091e-09]), array([1.4702311e-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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.0252791 , -0.05725168]), array([2.42174325e-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: [6.86768796 6.86923183 6.87325733] Fitting Results: (array([ 6.87434163, -0.45471378]), array([3.41282615e-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: [1.07871663 1.07871663 1.07871663] Fitting Results: (array([ 1.07871663e+00, 3.41051711e-08, -1.14879425e-07]), 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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.02518764, -0.01478212, -0.14743938]), 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: [6.86768796 6.86923183 6.87325733] Fitting Results: (array([ 6.88519814, -5.49634136, 17.50275981]), 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: [1.07871663 1.07871663 1.07871663] Fitting Results: (array([ 1.07871663e+00, 1.84799026e-08, -2.22062639e-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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.02520337, -0.03483602, -0.28500124]), 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: [6.86768796 6.86923183 6.87325733] Fitting Results: (array([ 6.88333098, -3.11571209, 33.832943 ]), 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: [1.07871663 1.07871663 1.07871663] Fitting Results: (array([ 1.07871663e+00, 1.33472741e-08, -5.92102470e-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: [1.02438074 1.02483348 1.02500544] Fitting Results: (array([ 1.0252135 , -0.04142337, -0.75992043]), 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: [6.86768796 6.86923183 6.87325733] Fitting Results: (array([ 6.88212803, -2.33371685, 90.21134392]), 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: [[1.078716628627161, 1.0787166285750789], [1.0787166286042549], [1.078716628532999], [1.078716628545254], [1.0787166285531489]] Formation Energy Fits By Size: [[1.0253084950347628, 1.025241650182397], [1.0252790959323965], [1.0251876430831337], [1.0252033716281506], [1.0252135049813997]] Relaxation Volume Fits By Size: [[6.87085161610641, 6.878786873210153], [6.874341629587453], [6.885198140538999], [6.8833309803290845], [6.882128034095932]] [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" 1.0787166285750789 "source-unit" "eV" "source-std-uncert-value" 7.921369615471933e-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" 4.079999989271163 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999989271163 "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" 3.930000000176824 "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" 4.079999989271163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999989271163 "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" 1.025241650182397 "source-unit" "eV" "source-std-uncert-value" 5.458493260442538e-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" 4.079999989271163 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999989271163 "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" 3.930000000176824 "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" 4.079999989271163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999989271163 "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" 6.878786873210153 "source-unit" "angstrom^3" "source-std-uncert-value" 0.006523317147347469 } "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" 4.079999989271163 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999989271163 "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" ] } } ]