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_2004_Au__MO_468407568810_005 [4.080054295063022] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.32021718 0. 0. ] [ 0. 16.32021718 0. ] [ 0. 0. 16.32021718]] Unrelaxed Cell Vector: [16.320217180252087, 0.0, 16.320217180252087, 0.0, 0.0, 16.320217180252087] Unrelaxed Cell Energy: -1006.0813364447565 Energy of Unrelaxed Cell With Vacancy: -1006.0813364447565 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:08 -1001.074494* 0.1792 FIRE: 1 13:31:08 -1001.078865* 0.1726 FIRE: 2 13:31:08 -1001.087764* 0.1597 FIRE: 3 13:31:08 -1001.099617* 0.1405 FIRE: 4 13:31:08 -1001.112807* 0.1157 FIRE: 5 13:31:08 -1001.125552* 0.0860 FIRE: 6 13:31:08 -1001.136160* 0.0525 FIRE: 7 13:31:08 -1001.143363* 0.0292 FIRE: 8 13:31:08 -1001.146829* 0.0234 FIRE: 9 13:31:08 -1001.146194* 0.0520 FIRE: 10 13:31:08 -1001.146380* 0.0509 FIRE: 11 13:31:08 -1001.146738* 0.0487 FIRE: 12 13:31:08 -1001.147239* 0.0454 FIRE: 13 13:31:08 -1001.147850* 0.0412 FIRE: 14 13:31:08 -1001.148515* 0.0361 FIRE: 15 13:31:08 -1001.149189* 0.0303 FIRE: 16 13:31:09 -1001.149823* 0.0239 FIRE: 17 13:31:09 -1001.150434* 0.0164 FIRE: 18 13:31:09 -1001.150918* 0.0078 FIRE: 19 13:31:09 -1001.151191* 0.0039 FIRE: 20 13:31:09 -1001.151193* 0.0105 FIRE: 21 13:31:09 -1001.151197* 0.0104 FIRE: 22 13:31:09 -1001.151205* 0.0101 FIRE: 23 13:31:09 -1001.151216* 0.0098 FIRE: 24 13:31:09 -1001.151230* 0.0093 FIRE: 25 13:31:09 -1001.151246* 0.0088 FIRE: 26 13:31:09 -1001.151264* 0.0081 FIRE: 27 13:31:09 -1001.151283* 0.0074 FIRE: 28 13:31:09 -1001.151304* 0.0065 FIRE: 29 13:31:09 -1001.151325* 0.0054 FIRE: 30 13:31:09 -1001.151352* 0.0040 FIRE: 31 13:31:09 -1001.151371* 0.0026 FIRE: 32 13:31:09 -1001.151384* 0.0015 FIRE: 33 13:31:09 -1001.151390* 0.0016 FIRE: 34 13:31:09 -1001.151389* 0.0023 FIRE: 35 13:31:09 -1001.151390* 0.0022 FIRE: 36 13:31:09 -1001.151391* 0.0022 FIRE: 37 13:31:09 -1001.151392* 0.0021 FIRE: 38 13:31:09 -1001.151393* 0.0020 FIRE: 39 13:31:09 -1001.151395* 0.0019 FIRE: 40 13:31:09 -1001.151396* 0.0017 FIRE: 41 13:31:09 -1001.151398* 0.0016 FIRE: 42 13:31:09 -1001.151401* 0.0015 FIRE: 43 13:31:09 -1001.151403* 0.0013 FIRE: 44 13:31:09 -1001.151405* 0.0010 FIRE: 45 13:31:09 -1001.151407* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993126 Iterations: 360 Function evaluations: 704 Current VFE: 0.993126343011113 Energy of Supercell: -1006.0813364447565 Unrelaxed Cell Volume: 4346.881503238039 Current Relaxed Cell Volume: 4339.342058169797 Current Relaxation Volume: 7.539445068241548 Current Cell: [[ 1.63110196e+01 0.00000000e+00 0.00000000e+00] [-7.35841062e-05 1.63097479e+01 0.00000000e+00] [ 1.08332909e-04 9.73826741e-05 1.63115612e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:28 -1001.158205* 0.0026 FIRE: 1 13:31:28 -1001.158204* 0.0025 FIRE: 2 13:31:28 -1001.158206* 0.0022 FIRE: 3 13:31:28 -1001.158209* 0.0018 FIRE: 4 13:31:28 -1001.158211* 0.0014 FIRE: 5 13:31:28 -1001.158213* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993117 Iterations: 350 Function evaluations: 693 Current VFE: 0.993116832051328 Energy of Supercell: -1006.0813364447565 Unrelaxed Cell Volume: 4346.881503238039 Current Relaxed Cell Volume: 4339.371894843437 Current Relaxation Volume: 7.509608394601855 Current Cell: [[ 1.63113426e+01 0.00000000e+00 0.00000000e+00] [-1.11554905e-04 1.63097037e+01 0.00000000e+00] [ 1.20937689e-04 8.49893342e-05 1.63113945e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:56 -1001.158214* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993117 Iterations: 344 Function evaluations: 687 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:21 -1001.158214* 0.0008 FIRE: 1 13:32:21 -1001.158214* 0.0008 FIRE: 2 13:32:21 -1001.158214* 0.0007 FIRE: 3 13:32:21 -1001.158215* 0.0007 FIRE: 4 13:32:21 -1001.158214* 0.0006 FIRE: 5 13:32:21 -1001.158214* 0.0004 FIRE: 6 13:32:21 -1001.158214* 0.0003 FIRE: 7 13:32:21 -1001.158215* 0.0003 FIRE: 8 13:32:21 -1001.158217* 0.0002 FIRE: 9 13:32:21 -1001.158218* 0.0002 FIRE: 10 13:32:21 -1001.158218* 0.0002 FIRE: 11 13:32:21 -1001.158218* 0.0002 FIRE: 12 13:32:21 -1001.158218* 0.0002 FIRE: 13 13:32:21 -1001.158218* 0.0002 FIRE: 14 13:32:21 -1001.158218* 0.0001 FIRE: 15 13:32:22 -1001.158218* 0.0001 FIRE: 16 13:32:22 -1001.158218* 0.0001 FIRE: 17 13:32:22 -1001.158218* 0.0001 FIRE: 18 13:32:22 -1001.158218* 0.0001 FIRE: 19 13:32:22 -1001.158218* 0.0000 FIRE: 20 13:32:22 -1001.158218* 0.0000 Optimization terminated successfully. Current function value: 0.993111 Iterations: 238 Function evaluations: 533 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.993111263728224 Vacancy Formation Energy (unrelaxed): 1.0768371772525143 Unrelaxed Cell Volume: 4346.881503238039 Relaxed Cell Volume: 4339.371894843437 Relaxation Volume: 7.509608394601855 Relaxed Cell Vector: [16.3114505536446, -0.00011195967938355044, 16.309454689632997, 0.00012127346318747706, 8.596063360962201e-05, 16.311529856799623] Unrelaxed Cell Vector: [16.320217180252087, 0.0, 16.320217180252087, 0.0, 0.0, 16.320217180252087] Relaxed Cell: [[ 1.63114506e+01 0.00000000e+00 0.00000000e+00] [-1.11959679e-04 1.63094547e+01 0.00000000e+00] [ 1.21273463e-04 8.59606336e-05 1.63115299e+01]] Unrelaxed Cell: [[16.32021718 0. 0. ] [ 0. 16.32021718 0. ] [ 0. 0. 16.32021718]] Supercell Size: 5 Unrelaxed Cell: [[20.40027148 0. 0. ] [ 0. 20.40027148 0. ] [ 0. 0. 20.40027148]] Unrelaxed Cell Vector: [20.400271475315108, 0.0, 20.400271475315108, 0.0, 0.0, 20.400271475315108] Unrelaxed Cell Energy: -1965.0026102439494 Energy of Unrelaxed Cell With Vacancy: -1965.0026102439494 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:33 -1959.995768* 0.1792 FIRE: 1 13:32:33 -1959.999932* 0.1726 FIRE: 2 13:32:33 -1960.008596* 0.1597 FIRE: 3 13:32:33 -1960.020420* 0.1405 FIRE: 4 13:32:33 -1960.033618* 0.1157 FIRE: 5 13:32:33 -1960.046400* 0.0860 FIRE: 6 13:32:33 -1960.057085* 0.0526 FIRE: 7 13:32:33 -1960.064428* 0.0295 FIRE: 8 13:32:33 -1960.068167* 0.0230 FIRE: 9 13:32:33 -1960.068026* 0.0519 FIRE: 10 13:32:33 -1960.068229* 0.0507 FIRE: 11 13:32:33 -1960.068633* 0.0485 FIRE: 12 13:32:33 -1960.069197* 0.0452 FIRE: 13 13:32:33 -1960.069869* 0.0409 FIRE: 14 13:32:33 -1960.070614* 0.0358 FIRE: 15 13:32:33 -1960.071380* 0.0300 FIRE: 16 13:32:33 -1960.072122* 0.0236 FIRE: 17 13:32:33 -1960.072868* 0.0160 FIRE: 18 13:32:33 -1960.073518* 0.0074 FIRE: 19 13:32:33 -1960.073983* 0.0050 FIRE: 20 13:32:33 -1960.074197* 0.0108 FIRE: 21 13:32:33 -1960.074205* 0.0181 FIRE: 22 13:32:33 -1960.074219* 0.0179 FIRE: 23 13:32:33 -1960.074245* 0.0174 FIRE: 24 13:32:33 -1960.074284* 0.0168 FIRE: 25 13:32:33 -1960.074332* 0.0159 FIRE: 26 13:32:33 -1960.074388* 0.0148 FIRE: 27 13:32:33 -1960.074460* 0.0135 FIRE: 28 13:32:33 -1960.074524* 0.0120 FIRE: 29 13:32:33 -1960.074594* 0.0103 FIRE: 30 13:32:33 -1960.074668* 0.0082 FIRE: 31 13:32:33 -1960.074739* 0.0058 FIRE: 32 13:32:33 -1960.074813* 0.0030 FIRE: 33 13:32:33 -1960.074861* 0.0026 FIRE: 34 13:32:33 -1960.074885* 0.0027 FIRE: 35 13:32:33 -1960.074902* 0.0049 FIRE: 36 13:32:33 -1960.074920* 0.0064 FIRE: 37 13:32:33 -1960.074935* 0.0069 FIRE: 38 13:32:33 -1960.074947* 0.0064 FIRE: 39 13:32:33 -1960.074970* 0.0047 FIRE: 40 13:32:33 -1960.074961* 0.0021 FIRE: 41 13:32:33 -1960.074963* 0.0021 FIRE: 42 13:32:33 -1960.074966* 0.0020 FIRE: 43 13:32:33 -1960.074970* 0.0019 FIRE: 44 13:32:33 -1960.074975* 0.0017 FIRE: 45 13:32:33 -1960.074980* 0.0016 FIRE: 46 13:32:33 -1960.074986* 0.0013 FIRE: 47 13:32:33 -1960.074990* 0.0011 FIRE: 48 13:32:33 -1960.074995* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993980 Iterations: 177 Function evaluations: 397 Current VFE: 0.9939802682358732 Energy of Supercell: -1965.0026102439494 Unrelaxed Cell Volume: 8490.002936011786 Current Relaxed Cell Volume: 8482.57866359339 Current Relaxation Volume: 7.424272418396868 Current Cell: [[ 2.03943216e+01 0.00000000e+00 0.00000000e+00] [ 1.16995693e-04 2.03943247e+01 0.00000000e+00] [ 1.74649751e-05 -5.93383042e-06 2.03943234e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:50 -1960.078625* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993980 Iterations: 209 Function evaluations: 426 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:06 -1960.078625* 0.0007 FIRE: 1 13:33:06 -1960.078625* 0.0006 FIRE: 2 13:33:06 -1960.078626* 0.0006 FIRE: 3 13:33:06 -1960.078627* 0.0005 FIRE: 4 13:33:06 -1960.078629* 0.0004 FIRE: 5 13:33:06 -1960.078630* 0.0004 FIRE: 6 13:33:06 -1960.078631* 0.0004 FIRE: 7 13:33:06 -1960.078633* 0.0004 FIRE: 8 13:33:06 -1960.078634* 0.0005 FIRE: 9 13:33:06 -1960.078635* 0.0005 FIRE: 10 13:33:06 -1960.078636* 0.0004 FIRE: 11 13:33:06 -1960.078641* 0.0002 FIRE: 12 13:33:06 -1960.078641* 0.0002 FIRE: 13 13:33:06 -1960.078640* 0.0001 FIRE: 14 13:33:06 -1960.078639* 0.0001 FIRE: 15 13:33:06 -1960.078637* 0.0001 FIRE: 16 13:33:06 -1960.078636* 0.0001 FIRE: 17 13:33:06 -1960.078636* 0.0001 FIRE: 18 13:33:06 -1960.078636* 0.0001 FIRE: 19 13:33:06 -1960.078636* 0.0000 FIRE: 20 13:33:06 -1960.078636* 0.0000 Optimization terminated successfully. Current function value: 0.993956 Iterations: 403 Function evaluations: 792 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.9939564428757421 Vacancy Formation Energy (unrelaxed): 1.0768371772437604 Unrelaxed Cell Volume: 8490.002936011786 Relaxed Cell Volume: 8482.57866359339 Relaxation Volume: 7.424272418396868 Relaxed Cell Vector: [20.394215387326476, 0.0001195947682499466, 20.394257307835808, 1.7220137723011226e-05, -6.05286038607117e-06, 20.393877751436957] Unrelaxed Cell Vector: [20.400271475315108, 0.0, 20.400271475315108, 0.0, 0.0, 20.400271475315108] Relaxed Cell: [[ 2.03942154e+01 0.00000000e+00 0.00000000e+00] [ 1.19594768e-04 2.03942573e+01 0.00000000e+00] [ 1.72201377e-05 -6.05286039e-06 2.03938778e+01]] Unrelaxed Cell: [[20.40027148 0. 0. ] [ 0. 20.40027148 0. ] [ 0. 0. 20.40027148]] Supercell Size: 6 Unrelaxed Cell: [[24.48032577 0. 0. ] [ 0. 24.48032577 0. ] [ 0. 0. 24.48032577]] Unrelaxed Cell Vector: [24.48032577037813, 0.0, 24.48032577037813, 0.0, 0.0, 24.48032577037813] Unrelaxed Cell Energy: -3395.524510499638 Energy of Unrelaxed Cell With Vacancy: -3395.524510499638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:30 -3390.517668* 0.1792 FIRE: 1 13:33:30 -3390.521758* 0.1726 FIRE: 2 13:33:30 -3390.530123* 0.1597 FIRE: 3 13:33:30 -3390.541785* 0.1405 FIRE: 4 13:33:30 -3390.554954* 0.1157 FIRE: 5 13:33:30 -3390.567664* 0.0860 FIRE: 6 13:33:30 -3390.578266* 0.0526 FIRE: 7 13:33:30 -3390.585602* 0.0295 FIRE: 8 13:33:31 -3390.589353* 0.0230 FIRE: 9 13:33:31 -3390.589276* 0.0519 FIRE: 10 13:33:31 -3390.589485* 0.0507 FIRE: 11 13:33:31 -3390.589892* 0.0485 FIRE: 12 13:33:31 -3390.590469* 0.0452 FIRE: 13 13:33:31 -3390.591166* 0.0409 FIRE: 14 13:33:31 -3390.591951* 0.0358 FIRE: 15 13:33:31 -3390.592756* 0.0300 FIRE: 16 13:33:31 -3390.593549* 0.0235 FIRE: 17 13:33:31 -3390.594338* 0.0160 FIRE: 18 13:33:31 -3390.595056* 0.0075 FIRE: 19 13:33:31 -3390.595590* 0.0055 FIRE: 20 13:33:31 -3390.595929* 0.0107 FIRE: 21 13:33:31 -3390.596060* 0.0182 FIRE: 22 13:33:31 -3390.596087* 0.0179 FIRE: 23 13:33:31 -3390.596118* 0.0175 FIRE: 24 13:33:31 -3390.596162* 0.0168 FIRE: 25 13:33:31 -3390.596218* 0.0159 FIRE: 26 13:33:31 -3390.596296* 0.0148 FIRE: 27 13:33:31 -3390.596369* 0.0136 FIRE: 28 13:33:31 -3390.596470* 0.0121 FIRE: 29 13:33:31 -3390.596564* 0.0104 FIRE: 30 13:33:32 -3390.596689* 0.0084 FIRE: 31 13:33:32 -3390.596788* 0.0060 FIRE: 32 13:33:32 -3390.596909* 0.0033 FIRE: 33 13:33:32 -3390.597012* 0.0030 FIRE: 34 13:33:32 -3390.597112* 0.0031 FIRE: 35 13:33:32 -3390.597212* 0.0044 FIRE: 36 13:33:32 -3390.597300* 0.0059 FIRE: 37 13:33:32 -3390.597394* 0.0065 FIRE: 38 13:33:32 -3390.597491* 0.0058 FIRE: 39 13:33:32 -3390.597559* 0.0038 FIRE: 40 13:33:32 -3390.597592* 0.0014 FIRE: 41 13:33:32 -3390.597592* 0.0013 FIRE: 42 13:33:32 -3390.597594* 0.0013 FIRE: 43 13:33:32 -3390.597585* 0.0011 FIRE: 44 13:33:32 -3390.597588* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994661 Iterations: 311 Function evaluations: 604 Current VFE: 0.9946612554253988 Energy of Supercell: -3395.524510499638 Unrelaxed Cell Volume: 14670.725073428379 Current Relaxed Cell Volume: 14662.850886797567 Current Relaxation Volume: 7.8741866308118915 Current Cell: [[2.44758702e+01 0.00000000e+00 0.00000000e+00] [1.29561369e-04 2.44760998e+01 0.00000000e+00] [1.06173606e-04 4.97691300e-05 2.44758657e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:00 -3390.599844* 0.0011 FIRE: 1 13:34:00 -3390.599845* 0.0011 FIRE: 2 13:34:00 -3390.599847* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994658 Iterations: 260 Function evaluations: 537 Current VFE: 0.9946577431346668 Energy of Supercell: -3395.524510499638 Unrelaxed Cell Volume: 14670.725073428379 Current Relaxed Cell Volume: 14662.865968708427 Current Relaxation Volume: 7.859104719951574 Current Cell: [[2.44758423e+01 0.00000000e+00 0.00000000e+00] [1.29525371e-04 2.44761497e+01 0.00000000e+00] [1.06387314e-04 4.98669293e-05 2.44758689e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:21 -3390.599848* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994658 Iterations: 148 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:31 -3390.599848* 0.0009 FIRE: 1 13:34:31 -3390.599848* 0.0009 FIRE: 2 13:34:31 -3390.599849* 0.0008 FIRE: 3 13:34:31 -3390.599851* 0.0006 FIRE: 4 13:34:31 -3390.599853* 0.0004 FIRE: 5 13:34:31 -3390.599854* 0.0003 FIRE: 6 13:34:31 -3390.599856* 0.0004 FIRE: 7 13:34:31 -3390.599858* 0.0004 FIRE: 8 13:34:31 -3390.599860* 0.0003 FIRE: 9 13:34:31 -3390.599864* 0.0003 FIRE: 10 13:34:31 -3390.599869* 0.0003 FIRE: 11 13:34:31 -3390.599880* 0.0002 FIRE: 12 13:34:31 -3390.599886* 0.0004 FIRE: 13 13:34:31 -3390.599889* 0.0005 FIRE: 14 13:34:32 -3390.599889* 0.0004 FIRE: 15 13:34:32 -3390.599889* 0.0004 FIRE: 16 13:34:32 -3390.599889* 0.0003 FIRE: 17 13:34:32 -3390.599889* 0.0003 FIRE: 18 13:34:32 -3390.599889* 0.0002 FIRE: 19 13:34:32 -3390.599889* 0.0001 FIRE: 20 13:34:32 -3390.599889* 0.0001 Optimization terminated successfully. Current function value: 0.994606 Iterations: 294 Function evaluations: 627 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9946060196916733 Vacancy Formation Energy (unrelaxed): 1.0768371772524006 Unrelaxed Cell Volume: 14670.725073428379 Relaxed Cell Volume: 14662.865968708427 Relaxation Volume: 7.859104719951574 Relaxed Cell Vector: [24.476309224360524, 0.00013147288761463844, 24.475975289363433, 0.00010728939116320217, 4.9771717685460935e-05, 24.475275864172232] Unrelaxed Cell Vector: [24.48032577037813, 0.0, 24.48032577037813, 0.0, 0.0, 24.48032577037813] Relaxed Cell: [[2.44763092e+01 0.00000000e+00 0.00000000e+00] [1.31472888e-04 2.44759753e+01 0.00000000e+00] [1.07289391e-04 4.97717177e-05 2.44752759e+01]] Unrelaxed Cell: [[24.48032577 0. 0. ] [ 0. 24.48032577 0. ] [ 0. 0. 24.48032577]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0768371772525143, 1.0768371772437604, 1.0768371772524006] Formation Energy By Size: [0.993111263728224, 0.9939564428757421, 0.9946060196916733] Relaxation Volume By Size: [7.509608394601855, 7.424272418396868, 7.859104719951574] [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: [1.07683718 1.07683718] Fitting Results: (array([1.07683718e+00, 1.14805160e-09]), 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: [0.99311126 0.99395644] Fitting Results: (array([ 0.99484319, -0.11084317]), 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: [7.50960839 7.42427242] Fitting Results: (array([ 7.33473959, 11.19160344]), 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: [1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, -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: [0.99395644 0.99460602] Fitting Results: (array([ 0.9954983 , -0.19273158]), 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: [7.42427242 7.85910472] Fitting Results: (array([ 8.45640184, -129.01617738]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([1.07683718e+00, 2.04209423e-10]), array([4.77866068e-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: [0.99311126 0.99395644 0.99460602] Fitting Results: (array([ 0.99513131, -0.13166722]), array([2.32603944e-08]), 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: [7.50960839 7.42427242 7.85910472] Fitting Results: (array([ 7.828059 , -24.4629458]), array([0.06818932]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, -1.86612235e-08, 6.54941556e-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: [0.99311126 0.99395644 0.99460602] Fitting Results: (array([ 0.99602759, -0.54788652, 1.44496719]), 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: [7.50960839 7.42427242 7.85910472] Fitting Results: (array([ 9.36264551, -737.10567956, 2474.0452175 ]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, -9.75306812e-09, 1.26600608e-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: [0.99311126 0.99395644 0.99460602] Fitting Results: (array([ 0.99587344, -0.35135002, 2.79313053]), 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: [7.50960839 7.42427242 7.85910472] Fitting Results: (array([ 9.0987192 , -400.599636 , 4782.34471315]), 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: [1.07683718 1.07683718 1.07683718] Fitting Results: (array([ 1.07683718e+00, -6.82689426e-09, 3.37564810e-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: [0.99311126 0.99395644 0.99460602] Fitting Results: (array([ 0.99577413, -0.2867912 , 7.44753593]), 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: [7.50960839 7.42427242 7.85910472] Fitting Results: (array([ 8.92868068e+00, -2.90063262e+02, 1.27515287e+04]), 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: [[1.0768371772345753, 1.076837177264269], [1.076837177247635], [1.07683717728826], [1.0768371772812733], [1.076837177276771]] Formation Energy Fits By Size: [[0.9948431882108425, 0.9954982955377326], [0.9951313116292126], [0.9960275875501868], [0.9958734412738909], [0.9957741302016859]] Relaxation Volume Fits By Size: [[7.334739590903105, 8.456401837471777], [7.828059002047811], [9.362645506884869], [9.098719198212187], [8.928680678132265]] [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" 1.076837177264269 "source-unit" "eV" "source-std-uncert-value" 5.1723442993539827e-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" 4.080054295063022 "source-unit" "angstrom" } "host-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "host-c" { "source-value" 4.080054295063022 "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" 3.9300052204873177 "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" 4.080054295063022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080054295063022 "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" 0.9954982955377326 "source-unit" "eV" "source-std-uncert-value" 0.0005318132651626343 } "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" 4.080054295063022 "source-unit" "angstrom" } "host-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "host-c" { "source-value" 4.080054295063022 "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" 3.9300052204873177 "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" 4.080054295063022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080054295063022 "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" 8.456401837471777 "source-unit" "angstrom^3" "source-std-uncert-value" 0.9239502888241896 } "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" 4.080054295063022 "source-unit" "angstrom" } "host-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "host-c" { "source-value" 4.080054295063022 "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" ] } } ]