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: Cu fcc SNAP_ZuoChenLi_2019_Cu__MO_931672895580_000 [3.633761629462242] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.53504652 0. 0. ] [ 0. 14.53504652 0. ] [ 0. 0. 14.53504652]] Unrelaxed Cell Vector: [14.535046517848969, 0.0, 14.535046517848969, 0.0, 0.0, 14.535046517848969] Unrelaxed Cell Energy: -1049.9251044635898 Energy of Unrelaxed Cell With Vacancy: -1049.9251044635898 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:58:26 -1044.585634* 0.1698 FIRE: 1 19:58:26 -1044.589952* 0.1606 FIRE: 2 19:58:26 -1044.597685* 0.1426 FIRE: 3 19:58:26 -1044.607237* 0.1168 FIRE: 4 19:58:26 -1044.616710* 0.0847 FIRE: 5 19:58:26 -1044.624361* 0.0484 FIRE: 6 19:58:26 -1044.629073* 0.0260 FIRE: 7 19:58:26 -1044.630779* 0.0249 FIRE: 8 19:58:26 -1044.630877* 0.0245 FIRE: 9 19:58:26 -1044.631066* 0.0238 FIRE: 10 19:58:26 -1044.631335* 0.0226 FIRE: 11 19:58:26 -1044.631668* 0.0212 FIRE: 12 19:58:26 -1044.632046* 0.0195 FIRE: 13 19:58:27 -1044.632447* 0.0175 FIRE: 14 19:58:27 -1044.632849* 0.0153 FIRE: 15 19:58:27 -1044.633273* 0.0126 FIRE: 16 19:58:27 -1044.633691* 0.0108 FIRE: 17 19:58:27 -1044.634069* 0.0089 FIRE: 18 19:58:27 -1044.634381* 0.0087 FIRE: 19 19:58:27 -1044.634614* 0.0127 FIRE: 20 19:58:27 -1044.634782* 0.0152 FIRE: 21 19:58:27 -1044.634909* 0.0157 FIRE: 22 19:58:27 -1044.635005* 0.0137 FIRE: 23 19:58:27 -1044.635042* 0.0089 FIRE: 24 19:58:27 -1044.635052* 0.0087 FIRE: 25 19:58:27 -1044.635072* 0.0082 FIRE: 26 19:58:28 -1044.635099* 0.0075 FIRE: 27 19:58:28 -1044.635130* 0.0065 FIRE: 28 19:58:28 -1044.635164* 0.0054 FIRE: 29 19:58:28 -1044.635197* 0.0042 FIRE: 30 19:58:28 -1044.635226* 0.0028 FIRE: 31 19:58:28 -1044.635251* 0.0020 FIRE: 32 19:58:28 -1044.635268* 0.0012 FIRE: 33 19:58:28 -1044.635273* 0.0023 FIRE: 34 19:58:29 -1044.635274* 0.0023 FIRE: 35 19:58:29 -1044.635274* 0.0023 FIRE: 36 19:58:29 -1044.635275* 0.0022 FIRE: 37 19:58:30 -1044.635276* 0.0021 FIRE: 38 19:58:30 -1044.635277* 0.0020 FIRE: 39 19:58:30 -1044.635278* 0.0019 FIRE: 40 19:58:31 -1044.635279* 0.0018 FIRE: 41 19:58:31 -1044.635281* 0.0016 FIRE: 42 19:58:31 -1044.635282* 0.0014 FIRE: 43 19:58:32 -1044.635284* 0.0012 FIRE: 44 19:58:32 -1044.635286* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.184439 Iterations: 375 Function evaluations: 690 Current VFE: 1.1844388438796614 Energy of Supercell: -1049.9251044635898 Unrelaxed Cell Volume: 3070.784063420396 Current Relaxed Cell Volume: 3065.4402793793347 Current Relaxation Volume: 5.343784041061099 Current Cell: [[ 1.45266102e+01 0.00000000e+00 0.00000000e+00] [-8.77528663e-07 1.45266102e+01 0.00000000e+00] [-8.24126406e-06 -6.26870326e-06 1.45266106e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:00:50 -1044.639396* 0.0016 FIRE: 1 20:00:50 -1044.639396* 0.0015 FIRE: 2 20:00:50 -1044.639397* 0.0012 FIRE: 3 20:00:50 -1044.639399* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.184436 Iterations: 205 Function evaluations: 407 Current VFE: 1.1844356470537605 Energy of Supercell: -1049.9251044635898 Unrelaxed Cell Volume: 3070.784063420396 Current Relaxed Cell Volume: 3065.438398234171 Current Relaxation Volume: 5.345665186224778 Current Cell: [[ 1.45266069e+01 0.00000000e+00 0.00000000e+00] [-1.25209341e-06 1.45266076e+01 0.00000000e+00] [ 2.50511792e-07 -5.89127661e-06 1.45266076e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:02:28 -1044.639399* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.184436 Iterations: 150 Function evaluations: 328 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:03:36 -1044.639399* 0.0009 FIRE: 1 20:03:37 -1044.639399* 0.0009 FIRE: 2 20:03:37 -1044.639400* 0.0007 FIRE: 3 20:03:37 -1044.639400* 0.0005 FIRE: 4 20:03:37 -1044.639401* 0.0004 FIRE: 5 20:03:37 -1044.639402* 0.0003 FIRE: 6 20:03:37 -1044.639402* 0.0002 FIRE: 7 20:03:37 -1044.639403* 0.0003 FIRE: 8 20:03:37 -1044.639403* 0.0005 FIRE: 9 20:03:37 -1044.639403* 0.0005 FIRE: 10 20:03:37 -1044.639403* 0.0004 FIRE: 11 20:03:37 -1044.639403* 0.0004 FIRE: 12 20:03:37 -1044.639403* 0.0004 FIRE: 13 20:03:37 -1044.639403* 0.0003 FIRE: 14 20:03:38 -1044.639403* 0.0003 FIRE: 15 20:03:38 -1044.639403* 0.0002 FIRE: 16 20:03:38 -1044.639403* 0.0002 FIRE: 17 20:03:38 -1044.639403* 0.0001 FIRE: 18 20:03:38 -1044.639403* 0.0001 FIRE: 19 20:03:38 -1044.639403* 0.0001 FIRE: 20 20:03:38 -1044.639403* 0.0001 Optimization terminated successfully. Current function value: 1.184432 Iterations: 174 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.184431701651647 Vacancy Formation Energy (unrelaxed): 1.2382004110745584 Unrelaxed Cell Volume: 3070.784063420396 Relaxed Cell Volume: 3065.438398234171 Relaxation Volume: 5.345665186224778 Relaxed Cell Vector: [14.52660453389295, -1.2691148065782982e-06, 14.526604219914908, 2.564715780060145e-07, -5.755276260036785e-06, 14.526604365237873] Unrelaxed Cell Vector: [14.535046517848969, 0.0, 14.535046517848969, 0.0, 0.0, 14.535046517848969] Relaxed Cell: [[ 1.45266045e+01 0.00000000e+00 0.00000000e+00] [-1.26911481e-06 1.45266042e+01 0.00000000e+00] [ 2.56471578e-07 -5.75527626e-06 1.45266044e+01]] Unrelaxed Cell: [[14.53504652 0. 0. ] [ 0. 14.53504652 0. ] [ 0. 0. 14.53504652]] Supercell Size: 5 Unrelaxed Cell: [[18.16880815 0. 0. ] [ 0. 18.16880815 0. ] [ 0. 0. 18.16880815]] Unrelaxed Cell Vector: [18.16880814731121, 0.0, 18.16880814731121, 0.0, 0.0, 18.16880814731121] Unrelaxed Cell Energy: -2050.6349696554485 Energy of Unrelaxed Cell With Vacancy: -2050.6349696554485 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:04:45 -2045.295499* 0.1698 FIRE: 1 20:04:45 -2045.299818* 0.1606 FIRE: 2 20:04:46 -2045.307550* 0.1426 FIRE: 3 20:04:46 -2045.317102* 0.1168 FIRE: 4 20:04:46 -2045.326569* 0.0847 FIRE: 5 20:04:46 -2045.334209* 0.0484 FIRE: 6 20:04:46 -2045.338906* 0.0260 FIRE: 7 20:04:46 -2045.340598* 0.0248 FIRE: 8 20:04:46 -2045.340697* 0.0244 FIRE: 9 20:04:47 -2045.340889* 0.0237 FIRE: 10 20:04:47 -2045.341163* 0.0226 FIRE: 11 20:04:47 -2045.341502* 0.0212 FIRE: 12 20:04:47 -2045.341889* 0.0195 FIRE: 13 20:04:47 -2045.342302* 0.0175 FIRE: 14 20:04:47 -2045.342721* 0.0153 FIRE: 15 20:04:47 -2045.343169* 0.0127 FIRE: 16 20:04:48 -2045.343622* 0.0109 FIRE: 17 20:04:48 -2045.344051* 0.0092 FIRE: 18 20:04:48 -2045.344435* 0.0086 FIRE: 19 20:04:48 -2045.344767* 0.0126 FIRE: 20 20:04:49 -2045.345063* 0.0153 FIRE: 21 20:04:49 -2045.345348* 0.0161 FIRE: 22 20:04:49 -2045.345630* 0.0144 FIRE: 23 20:04:49 -2045.345874* 0.0099 FIRE: 24 20:04:50 -2045.345997* 0.0039 FIRE: 25 20:04:50 -2045.346005* 0.0037 FIRE: 26 20:04:50 -2045.346021* 0.0035 FIRE: 27 20:04:50 -2045.346042* 0.0032 FIRE: 28 20:04:50 -2045.346066* 0.0028 FIRE: 29 20:04:51 -2045.346093* 0.0023 FIRE: 30 20:04:51 -2045.346118* 0.0019 FIRE: 31 20:04:51 -2045.346140* 0.0018 FIRE: 32 20:04:51 -2045.346160* 0.0015 FIRE: 33 20:04:51 -2045.346174* 0.0012 FIRE: 34 20:04:52 -2045.346181* 0.0015 FIRE: 35 20:04:52 -2045.346181* 0.0020 FIRE: 36 20:04:52 -2045.346181* 0.0019 FIRE: 37 20:04:52 -2045.346182* 0.0019 FIRE: 38 20:04:52 -2045.346183* 0.0018 FIRE: 39 20:04:53 -2045.346184* 0.0017 FIRE: 40 20:04:53 -2045.346185* 0.0016 FIRE: 41 20:04:53 -2045.346187* 0.0014 FIRE: 42 20:04:53 -2045.346188* 0.0013 FIRE: 43 20:04:53 -2045.346189* 0.0011 FIRE: 44 20:04:54 -2045.346190* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.185408 Iterations: 375 Function evaluations: 690 Current VFE: 1.1854079711463328 Energy of Supercell: -2050.6349696554485 Unrelaxed Cell Volume: 5997.625123867965 Current Relaxed Cell Volume: 5992.299588926921 Current Relaxation Volume: 5.32553494104377 Current Cell: [[1.81634290e+01 0.00000000e+00 0.00000000e+00] [4.34983402e-05 1.81634294e+01 0.00000000e+00] [3.14445781e-05 6.69948014e-05 1.81634285e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:08:43 -2045.348292* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.185408 Iterations: 264 Function evaluations: 494 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:11:08 -2045.348292* 0.0004 FIRE: 1 20:11:08 -2045.348292* 0.0004 FIRE: 2 20:11:08 -2045.348292* 0.0004 FIRE: 3 20:11:09 -2045.348292* 0.0003 FIRE: 4 20:11:09 -2045.348293* 0.0002 FIRE: 5 20:11:09 -2045.348293* 0.0002 FIRE: 6 20:11:09 -2045.348293* 0.0002 FIRE: 7 20:11:10 -2045.348293* 0.0001 FIRE: 8 20:11:10 -2045.348293* 0.0002 FIRE: 9 20:11:10 -2045.348293* 0.0002 FIRE: 10 20:11:10 -2045.348293* 0.0002 FIRE: 11 20:11:10 -2045.348293* 0.0002 FIRE: 12 20:11:11 -2045.348293* 0.0001 FIRE: 13 20:11:11 -2045.348293* 0.0001 FIRE: 14 20:11:11 -2045.348293* 0.0001 FIRE: 15 20:11:11 -2045.348294* 0.0001 FIRE: 16 20:11:11 -2045.348294* 0.0001 FIRE: 17 20:11:11 -2045.348294* 0.0001 FIRE: 18 20:11:12 -2045.348294* 0.0000 FIRE: 19 20:11:12 -2045.348294* 0.0000 FIRE: 20 20:11:12 -2045.348294* 0.0000 Optimization terminated successfully. Current function value: 1.185406 Iterations: 312 Function evaluations: 610 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.1854061668198028 Vacancy Formation Energy (unrelaxed): 1.2382004110747857 Unrelaxed Cell Volume: 5997.625123867965 Relaxed Cell Volume: 5992.299588926921 Relaxation Volume: 5.32553494104377 Relaxed Cell Vector: [18.163426766508532, 1.7566428154093154e-07, 18.163427092915057, 1.3528096088962528e-07, -1.3484847963053208e-07, 18.163426586750404] Unrelaxed Cell Vector: [18.16880814731121, 0.0, 18.16880814731121, 0.0, 0.0, 18.16880814731121] Relaxed Cell: [[ 1.81634268e+01 0.00000000e+00 0.00000000e+00] [ 1.75664282e-07 1.81634271e+01 0.00000000e+00] [ 1.35280961e-07 -1.34848480e-07 1.81634266e+01]] Unrelaxed Cell: [[18.16880815 0. 0. ] [ 0. 18.16880815 0. ] [ 0. 0. 18.16880815]] Supercell Size: 6 Unrelaxed Cell: [[21.80256978 0. 0. ] [ 0. 21.80256978 0. ] [ 0. 0. 21.80256978]] Unrelaxed Cell Vector: [21.802569776773453, 0.0, 21.802569776773453, 0.0, 0.0, 21.802569776773453] Unrelaxed Cell Energy: -3543.497227564615 Energy of Unrelaxed Cell With Vacancy: -3543.497227564615 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:14:08 -3538.157757* 0.1698 FIRE: 1 20:14:08 -3538.162076* 0.1606 FIRE: 2 20:14:08 -3538.169808* 0.1426 FIRE: 3 20:14:09 -3538.179360* 0.1168 FIRE: 4 20:14:09 -3538.188828* 0.0847 FIRE: 5 20:14:09 -3538.196468* 0.0484 FIRE: 6 20:14:10 -3538.201164* 0.0260 FIRE: 7 20:14:10 -3538.202855* 0.0248 FIRE: 8 20:14:11 -3538.202953* 0.0244 FIRE: 9 20:14:11 -3538.203145* 0.0237 FIRE: 10 20:14:12 -3538.203418* 0.0226 FIRE: 11 20:14:12 -3538.203757* 0.0212 FIRE: 12 20:14:13 -3538.204143* 0.0194 FIRE: 13 20:14:13 -3538.204555* 0.0175 FIRE: 14 20:14:14 -3538.204973* 0.0153 FIRE: 15 20:14:14 -3538.205421* 0.0127 FIRE: 16 20:14:15 -3538.205874* 0.0109 FIRE: 17 20:14:15 -3538.206306* 0.0091 FIRE: 18 20:14:16 -3538.206695* 0.0086 FIRE: 19 20:14:17 -3538.207039* 0.0126 FIRE: 20 20:14:17 -3538.207357* 0.0154 FIRE: 21 20:14:18 -3538.207679* 0.0162 FIRE: 22 20:14:19 -3538.208018* 0.0145 FIRE: 23 20:14:20 -3538.208343* 0.0101 FIRE: 24 20:14:20 -3538.208576* 0.0037 FIRE: 25 20:14:20 -3538.208635* 0.0048 FIRE: 26 20:14:21 -3538.208646* 0.0046 FIRE: 27 20:14:21 -3538.208668* 0.0043 FIRE: 28 20:14:22 -3538.208697* 0.0039 FIRE: 29 20:14:22 -3538.208732* 0.0034 FIRE: 30 20:14:23 -3538.208768* 0.0027 FIRE: 31 20:14:23 -3538.208803* 0.0020 FIRE: 32 20:14:23 -3538.208834* 0.0019 FIRE: 33 20:14:24 -3538.208864* 0.0020 FIRE: 34 20:14:24 -3538.208890* 0.0020 FIRE: 35 20:14:24 -3538.208911* 0.0016 FIRE: 36 20:14:25 -3538.208927* 0.0013 FIRE: 37 20:14:25 -3538.208933* 0.0009 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.185812 Iterations: 457 Function evaluations: 796 Current VFE: 1.1858119008888934 Energy of Supercell: -3543.497227564615 Unrelaxed Cell Volume: 10363.896214043853 Current Relaxed Cell Volume: 10358.584749258089 Current Relaxation Volume: 5.3114647857637465 Current Cell: [[ 2.17988444e+01 0.00000000e+00 0.00000000e+00] [ 2.92180638e-07 2.17988446e+01 0.00000000e+00] [-3.03011459e-07 -2.45389876e-07 2.17988446e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:19:55 -3538.210146* 0.0016 FIRE: 1 20:19:55 -3538.210147* 0.0015 FIRE: 2 20:19:55 -3538.210149* 0.0013 FIRE: 3 20:19:55 -3538.210152* 0.0010 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.185806 Iterations: 123 Function evaluations: 297 Current VFE: 1.185805603109202 Energy of Supercell: -3543.497227564615 Unrelaxed Cell Volume: 10363.896214043853 Current Relaxed Cell Volume: 10358.583104261794 Current Relaxation Volume: 5.313109782058746 Current Cell: [[ 2.17988433e+01 0.00000000e+00 0.00000000e+00] [ 3.00188074e-07 2.17988436e+01 0.00000000e+00] [-3.04019410e-07 -2.54337046e-07 2.17988433e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:21:21 -3538.210152* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.185806 Iterations: 123 Function evaluations: 282 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 20:22:38 -3538.210152* 0.0010 FIRE: 1 20:22:38 -3538.210153* 0.0009 FIRE: 2 20:22:38 -3538.210154* 0.0008 FIRE: 3 20:22:38 -3538.210155* 0.0006 FIRE: 4 20:22:39 -3538.210156* 0.0004 FIRE: 5 20:22:39 -3538.210157* 0.0004 FIRE: 6 20:22:39 -3538.210158* 0.0003 FIRE: 7 20:22:40 -3538.210159* 0.0003 FIRE: 8 20:22:40 -3538.210159* 0.0003 FIRE: 9 20:22:40 -3538.210160* 0.0003 FIRE: 10 20:22:40 -3538.210160* 0.0002 FIRE: 11 20:22:41 -3538.210161* 0.0002 FIRE: 12 20:22:41 -3538.210161* 0.0003 FIRE: 13 20:22:41 -3538.210161* 0.0003 FIRE: 14 20:22:41 -3538.210161* 0.0003 FIRE: 15 20:22:42 -3538.210161* 0.0003 FIRE: 16 20:22:42 -3538.210161* 0.0002 FIRE: 17 20:22:42 -3538.210161* 0.0002 FIRE: 18 20:22:42 -3538.210161* 0.0001 FIRE: 19 20:22:43 -3538.210161* 0.0001 FIRE: 20 20:22:43 -3538.210161* 0.0001 Optimization terminated successfully. Current function value: 1.185796 Iterations: 160 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.1857962271101314 Vacancy Formation Energy (unrelaxed): 1.2382004110736489 Unrelaxed Cell Volume: 10363.896214043853 Relaxed Cell Volume: 10358.583104261794 Relaxation Volume: 5.313109782058746 Relaxed Cell Vector: [21.79883898419304, 3.0479446524630645e-07, 21.79883884439549, -3.1039752561046516e-07, -2.532403566513789e-07, 21.79883884330858] Unrelaxed Cell Vector: [21.802569776773453, 0.0, 21.802569776773453, 0.0, 0.0, 21.802569776773453] Relaxed Cell: [[ 2.17988390e+01 0.00000000e+00 0.00000000e+00] [ 3.04794465e-07 2.17988388e+01 0.00000000e+00] [-3.10397526e-07 -2.53240357e-07 2.17988388e+01]] Unrelaxed Cell: [[21.80256978 0. 0. ] [ 0. 21.80256978 0. ] [ 0. 0. 21.80256978]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.2382004110745584, 1.2382004110747857, 1.2382004110736489] Formation Energy By Size: [1.184431701651647, 1.1854061668198028, 1.1857962271101314] Relaxation Volume By Size: [5.345665186224778, 5.32553494104377, 5.313109782058746] [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: [1.23820041 1.23820041] Fitting Results: (array([ 1.23820041e+00, -2.98163188e-11]), 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: [1.1844317 1.18540617] Fitting Results: (array([ 1.18642856, -0.12779871]), 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: [5.34566519 5.32553494] Fitting Results: (array([5.30441468, 2.64003215]), 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: [1.23820041 1.23820041] Fitting Results: (array([1.23820041e+00, 3.37276565e-10]), 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: [1.18540617 1.18579623] Fitting Results: (array([ 1.18633202, -0.11573217]), 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: [5.32553494 5.31310978] Fitting Results: (array([5.29604226, 3.68658563]), 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: [1.23820041 1.23820041 1.23820041] Fitting Results: (array([1.23820041e+00, 6.35485789e-11]), array([4.6751351e-25]), 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: [1.1844317 1.18540617 1.18579623] Fitting Results: (array([ 1.1863861 , -0.12473022]), array([5.05053515e-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: [5.34566519 5.32553494 5.31310978] Fitting Results: (array([5.3007324 , 2.90616854]), array([3.79922475e-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: [1.23820041 1.23820041 1.23820041] Fitting Results: (array([ 1.23820041e+00, 1.92954481e-09, -6.47808337e-09]), 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: [1.1844317 1.18540617 1.18579623] Fitting Results: (array([ 1.18625403, -0.06339889, -0.21292083]), 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: [5.34566519 5.32553494 5.31310978] Fitting Results: (array([ 5.28927778, 8.22555044, -18.46702524]), 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: [1.23820041 1.23820041 1.23820041] Fitting Results: (array([ 1.23820041e+00, 1.04843149e-09, -1.25221752e-08]), 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: [1.1844317 1.18540617 1.18579623] Fitting Results: (array([ 1.18627675, -0.09235921, -0.41157728]), 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: [5.34566519 5.32553494 5.31310978] Fitting Results: (array([ 5.2912478 , 5.71376709, -35.69687405]), 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: [1.23820041 1.23820041 1.23820041] Fitting Results: (array([ 1.23820041e+00, 7.59001094e-10, -3.33888263e-08]), 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: [1.1844317 1.18540617 1.18579623] Fitting Results: (array([ 1.18629138, -0.10187217, -1.09741974]), 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: [5.34566519 5.32553494 5.31310978] Fitting Results: (array([ 5.29251702, 4.88869001, -95.18128474]), 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: [[1.2382004110750235, 1.2382004110720874], [1.2382004110737321], [1.238200411069715], [1.238200411070406], [1.2382004110708502]] Formation Energy Fits By Size: [[1.1864285565044248, 1.1863320242122315], [1.1863861005390155], [1.186254031234433], [1.1862767452123923], [1.1862913790365706]] Relaxation Volume Fits By Size: [[5.304414683804676, 5.296042255980417], [5.3007323978253185], [5.289277777870748], [5.291247804032407], [5.292517023212303]] [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" 1.2382004110720874 "source-unit" "eV" "source-std-uncert-value" 9.375999070471453e-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" 3.633761629462242 "source-unit" "angstrom" } "host-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-c" { "source-value" 3.633761629462242 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.101269939310908 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.633761629462242 "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" [ "Cu" ] } } { "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" 1.1863320242122315 "source-unit" "eV" "source-std-uncert-value" 7.855452847832728e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-c" { "source-value" 3.633761629462242 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.101269939310908 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.633761629462242 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.296042255980417 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009334928250219362 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-b" { "source-value" 3.633761629462242 "source-unit" "angstrom" } "host-c" { "source-value" 3.633761629462242 "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" [ "Cu" ] } } ]