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_Au__MO_684444719999_000 [4.080053400993348] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.3202136 0. 0. ] [ 0. 16.3202136 0. ] [ 0. 0. 16.3202136]] Unrelaxed Cell Vector: [16.320213603973393, 0.0, 16.320213603973393, 0.0, 0.0, 16.320213603973393] Unrelaxed Cell Energy: -1006.0812898974184 Energy of Unrelaxed Cell With Vacancy: -1006.0812898974184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:09 -1001.074450* 0.1792 FIRE: 1 13:31:09 -1001.078923* 0.1727 FIRE: 2 13:31:09 -1001.087746* 0.1597 FIRE: 3 13:31:09 -1001.099577* 0.1405 FIRE: 4 13:31:09 -1001.112770* 0.1157 FIRE: 5 13:31:09 -1001.125508* 0.0860 FIRE: 6 13:31:09 -1001.136114* 0.0525 FIRE: 7 13:31:09 -1001.143317* 0.0291 FIRE: 8 13:31:09 -1001.146782* 0.0234 FIRE: 9 13:31:09 -1001.146154* 0.0520 FIRE: 10 13:31:09 -1001.146340* 0.0509 FIRE: 11 13:31:09 -1001.146698* 0.0487 FIRE: 12 13:31:09 -1001.147199* 0.0454 FIRE: 13 13:31:09 -1001.147812* 0.0412 FIRE: 14 13:31:09 -1001.148479* 0.0362 FIRE: 15 13:31:09 -1001.149154* 0.0303 FIRE: 16 13:31:09 -1001.149790* 0.0239 FIRE: 17 13:31:10 -1001.150403* 0.0164 FIRE: 18 13:31:10 -1001.150887* 0.0077 FIRE: 19 13:31:10 -1001.151162* 0.0039 FIRE: 20 13:31:10 -1001.151164* 0.0105 FIRE: 21 13:31:10 -1001.151168* 0.0104 FIRE: 22 13:31:10 -1001.151176* 0.0102 FIRE: 23 13:31:10 -1001.151187* 0.0098 FIRE: 24 13:31:10 -1001.151202* 0.0094 FIRE: 25 13:31:10 -1001.151218* 0.0088 FIRE: 26 13:31:10 -1001.151236* 0.0081 FIRE: 27 13:31:10 -1001.151255* 0.0074 FIRE: 28 13:31:10 -1001.151276* 0.0065 FIRE: 29 13:31:10 -1001.151298* 0.0053 FIRE: 30 13:31:10 -1001.151325* 0.0040 FIRE: 31 13:31:10 -1001.151343* 0.0025 FIRE: 32 13:31:10 -1001.151356* 0.0015 FIRE: 33 13:31:10 -1001.151362* 0.0016 FIRE: 34 13:31:10 -1001.151362* 0.0023 FIRE: 35 13:31:10 -1001.151362* 0.0022 FIRE: 36 13:31:10 -1001.151363* 0.0022 FIRE: 37 13:31:10 -1001.151364* 0.0021 FIRE: 38 13:31:10 -1001.151365* 0.0019 FIRE: 39 13:31:10 -1001.151367* 0.0018 FIRE: 40 13:31:10 -1001.151369* 0.0017 FIRE: 41 13:31:10 -1001.151371* 0.0016 FIRE: 42 13:31:10 -1001.151373* 0.0014 FIRE: 43 13:31:10 -1001.151375* 0.0013 FIRE: 44 13:31:10 -1001.151377* 0.0010 FIRE: 45 13:31:10 -1001.151380* 0.0008 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993076 Iterations: 373 Function evaluations: 699 Current VFE: 0.9930762809874523 Energy of Supercell: -1006.0812898974184 Unrelaxed Cell Volume: 4346.8786456186635 Current Relaxed Cell Volume: 4339.300553806975 Current Relaxation Volume: 7.578091811688864 Current Cell: [[ 1.63115210e+01 0.00000000e+00 0.00000000e+00] [-5.34319572e-05 1.63097485e+01 0.00000000e+00] [ 1.07220269e-04 7.43181720e-05 1.63109031e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:39 -1001.158209* 0.0027 FIRE: 1 13:31:39 -1001.158209* 0.0025 FIRE: 2 13:31:39 -1001.158211* 0.0023 FIRE: 3 13:31:39 -1001.158213* 0.0019 FIRE: 4 13:31:39 -1001.158214* 0.0014 FIRE: 5 13:31:39 -1001.158217* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993067 Iterations: 383 Function evaluations: 696 Current VFE: 0.9930666836964974 Energy of Supercell: -1006.0812898974184 Unrelaxed Cell Volume: 4346.8786456186635 Current Relaxed Cell Volume: 4339.358196727463 Current Relaxation Volume: 7.520448891200431 Current Cell: [[ 1.63113957e+01 0.00000000e+00 0.00000000e+00] [-6.19540435e-05 1.63096936e+01 0.00000000e+00] [ 6.27120586e-05 1.15062658e-04 1.63113000e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:05 -1001.158218* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993067 Iterations: 304 Function evaluations: 618 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:27 -1001.158218* 0.0008 FIRE: 1 13:32:27 -1001.158217* 0.0008 FIRE: 2 13:32:27 -1001.158218* 0.0007 FIRE: 3 13:32:27 -1001.158219* 0.0006 FIRE: 4 13:32:27 -1001.158217* 0.0005 FIRE: 5 13:32:27 -1001.158218* 0.0004 FIRE: 6 13:32:27 -1001.158219* 0.0004 FIRE: 7 13:32:27 -1001.158219* 0.0003 FIRE: 8 13:32:27 -1001.158221* 0.0003 FIRE: 9 13:32:27 -1001.158222* 0.0002 FIRE: 10 13:32:27 -1001.158222* 0.0002 FIRE: 11 13:32:27 -1001.158222* 0.0002 FIRE: 12 13:32:27 -1001.158222* 0.0002 FIRE: 13 13:32:27 -1001.158222* 0.0002 FIRE: 14 13:32:27 -1001.158222* 0.0002 FIRE: 15 13:32:27 -1001.158222* 0.0002 FIRE: 16 13:32:27 -1001.158222* 0.0001 FIRE: 17 13:32:27 -1001.158222* 0.0001 FIRE: 18 13:32:27 -1001.158222* 0.0001 FIRE: 19 13:32:27 -1001.158222* 0.0001 FIRE: 20 13:32:27 -1001.158222* 0.0001 Optimization terminated successfully. Current function value: 0.993061 Iterations: 326 Function evaluations: 675 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.9930606426154327 Vacancy Formation Energy (unrelaxed): 1.0768353144508183 Unrelaxed Cell Volume: 4346.8786456186635 Relaxed Cell Volume: 4339.358196727463 Relaxation Volume: 7.520448891200431 Relaxed Cell Vector: [16.311547465855135, -6.200710355698175e-05, 16.309440740506016, 6.376624343330361e-05, 0.00011464743945328022, 16.31138944041755] Unrelaxed Cell Vector: [16.320213603973393, 0.0, 16.320213603973393, 0.0, 0.0, 16.320213603973393] Relaxed Cell: [[ 1.63115475e+01 0.00000000e+00 0.00000000e+00] [-6.20071036e-05 1.63094407e+01 0.00000000e+00] [ 6.37662434e-05 1.14647439e-04 1.63113894e+01]] Unrelaxed Cell: [[16.3202136 0. 0. ] [ 0. 16.3202136 0. ] [ 0. 0. 16.3202136]] Supercell Size: 5 Unrelaxed Cell: [[20.400267 0. 0. ] [ 0. 20.400267 0. ] [ 0. 0. 20.400267]] Unrelaxed Cell Vector: [20.400267004966743, 0.0, 20.400267004966743, 0.0, 0.0, 20.400267004966743] Unrelaxed Cell Energy: -1965.002519330356 Energy of Unrelaxed Cell With Vacancy: -1965.002519330356 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:34 -1959.995679* 0.1792 FIRE: 1 13:32:34 -1960.000084* 0.1727 FIRE: 2 13:32:34 -1960.008839* 0.1597 FIRE: 3 13:32:34 -1960.020542* 0.1405 FIRE: 4 13:32:34 -1960.033640* 0.1157 FIRE: 5 13:32:34 -1960.046374* 0.0860 FIRE: 6 13:32:34 -1960.057001* 0.0526 FIRE: 7 13:32:34 -1960.064337* 0.0294 FIRE: 8 13:32:34 -1960.068072* 0.0230 FIRE: 9 13:32:34 -1960.067935* 0.0518 FIRE: 10 13:32:34 -1960.068139* 0.0507 FIRE: 11 13:32:34 -1960.068543* 0.0485 FIRE: 12 13:32:34 -1960.069107* 0.0452 FIRE: 13 13:32:34 -1960.069781* 0.0410 FIRE: 14 13:32:34 -1960.070527* 0.0359 FIRE: 15 13:32:34 -1960.071295* 0.0300 FIRE: 16 13:32:34 -1960.072039* 0.0236 FIRE: 17 13:32:34 -1960.072788* 0.0160 FIRE: 18 13:32:34 -1960.073439* 0.0074 FIRE: 19 13:32:34 -1960.073906* 0.0050 FIRE: 20 13:32:34 -1960.074122* 0.0108 FIRE: 21 13:32:34 -1960.074131* 0.0182 FIRE: 22 13:32:34 -1960.074144* 0.0180 FIRE: 23 13:32:34 -1960.074171* 0.0175 FIRE: 24 13:32:34 -1960.074210* 0.0168 FIRE: 25 13:32:34 -1960.074258* 0.0159 FIRE: 26 13:32:34 -1960.074326* 0.0148 FIRE: 27 13:32:34 -1960.074388* 0.0135 FIRE: 28 13:32:34 -1960.074452* 0.0121 FIRE: 29 13:32:34 -1960.074523* 0.0103 FIRE: 30 13:32:34 -1960.074596* 0.0082 FIRE: 31 13:32:34 -1960.074668* 0.0058 FIRE: 32 13:32:34 -1960.074742* 0.0030 FIRE: 33 13:32:34 -1960.074791* 0.0026 FIRE: 34 13:32:34 -1960.074816* 0.0027 FIRE: 35 13:32:34 -1960.074833* 0.0049 FIRE: 36 13:32:34 -1960.074851* 0.0064 FIRE: 37 13:32:34 -1960.074867* 0.0069 FIRE: 38 13:32:34 -1960.074879* 0.0064 FIRE: 39 13:32:34 -1960.074902* 0.0047 FIRE: 40 13:32:34 -1960.074893* 0.0021 FIRE: 41 13:32:34 -1960.074895* 0.0021 FIRE: 42 13:32:34 -1960.074898* 0.0020 FIRE: 43 13:32:34 -1960.074902* 0.0019 FIRE: 44 13:32:34 -1960.074907* 0.0017 FIRE: 45 13:32:34 -1960.074912* 0.0015 FIRE: 46 13:32:34 -1960.074918* 0.0013 FIRE: 47 13:32:34 -1960.074922* 0.0011 FIRE: 48 13:32:34 -1960.074927* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993917 Iterations: 270 Function evaluations: 526 Current VFE: 0.9939165121284077 Energy of Supercell: -1965.002519330356 Unrelaxed Cell Volume: 8489.997354723942 Current Relaxed Cell Volume: 8482.523096542052 Current Relaxation Volume: 7.474258181890036 Current Cell: [[ 2.03942795e+01 0.00000000e+00 0.00000000e+00] [ 7.43829588e-05 2.03942777e+01 0.00000000e+00] [ 5.40269836e-05 -7.01348106e-05 2.03942790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:46 -1960.078598* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.993916 Iterations: 259 Function evaluations: 495 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:51 -1960.078598* 0.0007 FIRE: 1 13:32:51 -1960.078598* 0.0006 FIRE: 2 13:32:51 -1960.078599* 0.0006 FIRE: 3 13:32:51 -1960.078601* 0.0005 FIRE: 4 13:32:51 -1960.078602* 0.0004 FIRE: 5 13:32:51 -1960.078603* 0.0004 FIRE: 6 13:32:51 -1960.078605* 0.0004 FIRE: 7 13:32:51 -1960.078606* 0.0004 FIRE: 8 13:32:51 -1960.078608* 0.0005 FIRE: 9 13:32:51 -1960.078609* 0.0005 FIRE: 10 13:32:51 -1960.078610* 0.0004 FIRE: 11 13:32:51 -1960.078621* 0.0002 FIRE: 12 13:32:51 -1960.078621* 0.0002 FIRE: 13 13:32:51 -1960.078622* 0.0001 FIRE: 14 13:32:51 -1960.078622* 0.0001 FIRE: 15 13:32:51 -1960.078622* 0.0001 FIRE: 16 13:32:51 -1960.078618* 0.0001 FIRE: 17 13:32:51 -1960.078616* 0.0001 FIRE: 18 13:32:51 -1960.078616* 0.0001 FIRE: 19 13:32:51 -1960.078616* 0.0000 FIRE: 20 13:32:51 -1960.078616* 0.0000 Optimization terminated successfully. Current function value: 0.993890 Iterations: 282 Function evaluations: 577 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.993889727809119 Vacancy Formation Energy (unrelaxed): 1.0768353144464982 Unrelaxed Cell Volume: 8489.997354723942 Relaxed Cell Volume: 8482.523096542052 Relaxation Volume: 7.474258181890036 Relaxed Cell Vector: [20.394240241899347, 7.766457727048848e-05, 20.393858970342563, 5.376710943689214e-05, -7.27593723101557e-05, 20.39424023719107] Unrelaxed Cell Vector: [20.400267004966743, 0.0, 20.400267004966743, 0.0, 0.0, 20.400267004966743] Relaxed Cell: [[ 2.03942402e+01 0.00000000e+00 0.00000000e+00] [ 7.76645773e-05 2.03938590e+01 0.00000000e+00] [ 5.37671094e-05 -7.27593723e-05 2.03942402e+01]] Unrelaxed Cell: [[20.400267 0. 0. ] [ 0. 20.400267 0. ] [ 0. 0. 20.400267]] Supercell Size: 6 Unrelaxed Cell: [[24.48032041 0. 0. ] [ 0. 24.48032041 0. ] [ 0. 0. 24.48032041]] Unrelaxed Cell Vector: [24.48032040596009, 0.0, 24.48032040596009, 0.0, 0.0, 24.48032040596009] Unrelaxed Cell Energy: -3395.524353404843 Energy of Unrelaxed Cell With Vacancy: -3395.524353404843 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:07 -3390.517513* 0.1792 FIRE: 1 13:33:07 -3390.521889* 0.1727 FIRE: 2 13:33:07 -3390.530621* 0.1597 FIRE: 3 13:33:07 -3390.542261* 0.1405 FIRE: 4 13:33:07 -3390.555261* 0.1157 FIRE: 5 13:33:07 -3390.567876* 0.0860 FIRE: 6 13:33:07 -3390.578357* 0.0526 FIRE: 7 13:33:07 -3390.585594* 0.0294 FIRE: 8 13:33:07 -3390.589272* 0.0230 FIRE: 9 13:33:07 -3390.589153* 0.0519 FIRE: 10 13:33:07 -3390.589367* 0.0507 FIRE: 11 13:33:07 -3390.589757* 0.0485 FIRE: 12 13:33:07 -3390.590335* 0.0452 FIRE: 13 13:33:07 -3390.591027* 0.0410 FIRE: 14 13:33:07 -3390.591797* 0.0358 FIRE: 15 13:33:07 -3390.592604* 0.0300 FIRE: 16 13:33:07 -3390.593398* 0.0236 FIRE: 17 13:33:07 -3390.594195* 0.0160 FIRE: 18 13:33:07 -3390.594909* 0.0075 FIRE: 19 13:33:07 -3390.595444* 0.0054 FIRE: 20 13:33:07 -3390.595785* 0.0108 FIRE: 21 13:33:07 -3390.595916* 0.0182 FIRE: 22 13:33:07 -3390.595932* 0.0180 FIRE: 23 13:33:07 -3390.595975* 0.0175 FIRE: 24 13:33:08 -3390.596019* 0.0169 FIRE: 25 13:33:08 -3390.596076* 0.0160 FIRE: 26 13:33:08 -3390.596143* 0.0149 FIRE: 27 13:33:08 -3390.596228* 0.0136 FIRE: 28 13:33:08 -3390.596329* 0.0121 FIRE: 29 13:33:08 -3390.596424* 0.0104 FIRE: 30 13:33:08 -3390.596549* 0.0083 FIRE: 31 13:33:08 -3390.596649* 0.0060 FIRE: 32 13:33:08 -3390.596770* 0.0033 FIRE: 33 13:33:08 -3390.596874* 0.0030 FIRE: 34 13:33:08 -3390.596975* 0.0031 FIRE: 35 13:33:08 -3390.597075* 0.0044 FIRE: 36 13:33:08 -3390.597164* 0.0059 FIRE: 37 13:33:08 -3390.597259* 0.0065 FIRE: 38 13:33:08 -3390.597358* 0.0058 FIRE: 39 13:33:08 -3390.597427* 0.0038 FIRE: 40 13:33:08 -3390.597460* 0.0014 FIRE: 41 13:33:08 -3390.597461* 0.0013 FIRE: 42 13:33:08 -3390.597463* 0.0013 FIRE: 43 13:33:08 -3390.597454* 0.0011 FIRE: 44 13:33:08 -3390.597457* 0.0010 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994578 Iterations: 417 Function evaluations: 807 Current VFE: 0.9945784830310913 Energy of Supercell: -3395.524353404843 Unrelaxed Cell Volume: 14670.715428962985 Current Relaxed Cell Volume: 14662.47350570501 Current Relaxation Volume: 8.241923257975941 Current Cell: [[2.44747037e+01 0.00000000e+00 0.00000000e+00] [1.32731256e-04 2.44762204e+01 0.00000000e+00] [5.46005029e-05 8.04660364e-05 2.44762817e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:49 -3390.599770* 0.0011 FIRE: 1 13:33:49 -3390.599770* 0.0011 FIRE: 2 13:33:49 -3390.599772* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994576 Iterations: 251 Function evaluations: 510 Current VFE: 0.9945755263120191 Energy of Supercell: -3395.524353404843 Unrelaxed Cell Volume: 14670.715428962985 Current Relaxed Cell Volume: 14662.497779010939 Current Relaxation Volume: 8.217649952046486 Current Cell: [[2.44747204e+01 0.00000000e+00 0.00000000e+00] [1.32960298e-04 2.44762340e+01 0.00000000e+00] [5.49029396e-05 8.02529836e-05 2.44762918e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:11 -3390.599773* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.994576 Iterations: 113 Function evaluations: 321 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:24 -3390.599773* 0.0010 FIRE: 1 13:34:24 -3390.599773* 0.0009 FIRE: 2 13:34:24 -3390.599774* 0.0008 FIRE: 3 13:34:24 -3390.599776* 0.0007 FIRE: 4 13:34:24 -3390.599781* 0.0005 FIRE: 5 13:34:24 -3390.599784* 0.0004 FIRE: 6 13:34:24 -3390.599787* 0.0004 FIRE: 7 13:34:24 -3390.599788* 0.0004 FIRE: 8 13:34:24 -3390.599792* 0.0004 FIRE: 9 13:34:24 -3390.599797* 0.0003 FIRE: 10 13:34:24 -3390.599800* 0.0003 FIRE: 11 13:34:24 -3390.599803* 0.0002 FIRE: 12 13:34:24 -3390.599810* 0.0004 FIRE: 13 13:34:24 -3390.599816* 0.0005 FIRE: 14 13:34:24 -3390.599816* 0.0005 FIRE: 15 13:34:24 -3390.599817* 0.0004 FIRE: 16 13:34:24 -3390.599817* 0.0004 FIRE: 17 13:34:25 -3390.599817* 0.0003 FIRE: 18 13:34:25 -3390.599817* 0.0002 FIRE: 19 13:34:25 -3390.599818* 0.0001 FIRE: 20 13:34:25 -3390.599818* 0.0001 Optimization terminated successfully. Current function value: 0.994526 Iterations: 384 Function evaluations: 757 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.9945263052468363 Vacancy Formation Energy (unrelaxed): 1.0768353144703724 Unrelaxed Cell Volume: 14670.715428962985 Relaxed Cell Volume: 14662.497779010939 Relaxation Volume: 8.217649952046486 Relaxed Cell Vector: [24.47443450100672, 0.00013083328965611492, 24.476589828586327, 5.595012624082337e-05, 8.099673842672682e-05, 24.47624965629994] Unrelaxed Cell Vector: [24.48032040596009, 0.0, 24.48032040596009, 0.0, 0.0, 24.48032040596009] Relaxed Cell: [[2.44744345e+01 0.00000000e+00 0.00000000e+00] [1.30833290e-04 2.44765898e+01 0.00000000e+00] [5.59501262e-05 8.09967384e-05 2.44762497e+01]] Unrelaxed Cell: [[24.48032041 0. 0. ] [ 0. 24.48032041 0. ] [ 0. 0. 24.48032041]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.0768353144508183, 1.0768353144464982, 1.0768353144703724] Formation Energy By Size: [0.9930606426154327, 0.993889727809119, 0.9945263052468363] Relaxation Volume By Size: [7.520448891200431, 7.474258181890036, 8.217649952046486] [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: [1.07683531 1.07683531] Fitting Results: (array([1.07683531e+00, 5.66592311e-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: [0.99306064 0.99388973] Fitting Results: (array([ 0.99475959, -0.10873248]), 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: [7.52044889 7.47425818] Fitting Results: (array([7.4257958 , 6.05779794]), 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: [1.07683531 1.07683531] Fitting Results: (array([ 1.07683531e+00, -7.08355322e-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: [0.99388973 0.99452631] Fitting Results: (array([ 0.99540072, -0.18887462]), 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: [7.47425818 8.21764995] Fitting Results: (array([ 9.23879249, -220.56678895]), 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: [1.07683531 1.07683531 1.07683531] Fitting Results: (array([ 1.07683531e+00, -1.37882713e-09]), array([2.03007815e-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: [0.99306064 0.99388973 0.99452631] Fitting Results: (array([ 0.99504157, -0.12911247]), array([2.22789133e-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: [7.52044889 7.47425818 8.21764995] Fitting Results: (array([ 8.22317172, -51.57236669]), array([0.17815015]), 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: [1.07683531 1.07683531 1.07683531] Fitting Results: (array([ 1.07683531e+00, -4.02627485e-08, 1.34991315e-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: [0.99306064 0.99388973 0.99452631] Fitting Results: (array([ 0.99591873, -0.53645586, 1.41415317]), 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: [7.52044889 7.47425818 8.21764995] Fitting Results: (array([ 10.70359777, -1203.45112971, 3998.9184058 ]), 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: [1.07683531 1.07683531 1.07683531] Fitting Results: (array([ 1.07683531e+00, -2.19019712e-08, 2.60939047e-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: [0.99306064 0.99388973 0.99452631] Fitting Results: (array([ 0.99576787, -0.34411051, 2.73356683]), 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: [7.52044889 7.47425818 8.21764995] Fitting Results: (array([ 10.27700097, -659.54020936, 7729.93402103]), 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: [1.07683531 1.07683531 1.07683531] Fitting Results: (array([ 1.07683531e+00, -1.58707757e-08, 6.95761587e-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: [0.99306064 0.99388973 0.99452631] Fitting Results: (array([ 0.99567068, -0.28092842, 7.28871673]), 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: [7.52044889 7.47425818 8.21764995] Fitting Results: (array([ 1.00021595e+01, -4.80874946e+02, 2.06109098e+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: [[1.0768353144419647, 1.0768353145031666], [1.0768353144688823], [1.0768353145526144], [1.076835314538214], [1.0768353145289353]] Formation Energy Fits By Size: [[0.9947595876844614, 0.9954007248041402], [0.9950415668518184], [0.9959187296293109], [0.9957678705325844], [0.9956706772755834]] Relaxation Volume Fits By Size: [[7.425795798351258, 9.238792493470182], [8.223171715013715], [10.703597770321226], [10.277000970043508], [10.002159522993935]] [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" 1.0768353145031666 "source-unit" "eV" "source-std-uncert-value" 4.9221065182816625e-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" 4.080053400993348 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053400993348 "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" 3.9300050386618124 "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" 4.080053400993348 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053400993348 "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" 0.9954007248041402 "source-unit" "eV" "source-std-uncert-value" 0.0005203380748685252 } "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" 4.080053400993348 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053400993348 "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" 3.9300050386618124 "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" 4.080053400993348 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053400993348 "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" 9.238792493470182 "source-unit" "angstrom^3" "source-std-uncert-value" 1.4648990850819743 } "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" 4.080053400993348 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053400993348 "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" ] } } ]