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: Ni fcc Sim_LAMMPS_HybridOverlay_BelandLuOsetskiy_2016_CoNi__SM_445377835613_000 [3.520013600587845] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.0800544 0. 0. ] [ 0. 14.0800544 0. ] [ 0. 0. 14.0800544]] Unrelaxed Cell Vector: [14.08005440235138, 0.0, 14.08005440235138, 0.0, 0.0, 14.08005440235138] Unrelaxed Cell Energy: -1138.9753915869308 Energy of Unrelaxed Cell With Vacancy: -1138.9753915869308 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:10 -1132.906080* 0.2842 FIRE: 1 14:23:10 -1132.915941* 0.2504 FIRE: 2 14:23:10 -1132.930846* 0.1873 FIRE: 3 14:23:10 -1132.943838* 0.1035 FIRE: 4 14:23:10 -1132.949755* 0.0545 FIRE: 5 14:23:10 -1132.948767* 0.0675 FIRE: 6 14:23:10 -1132.949176* 0.0645 FIRE: 7 14:23:10 -1132.949931* 0.0587 FIRE: 8 14:23:10 -1132.950917* 0.0503 FIRE: 9 14:23:10 -1132.951986* 0.0397 FIRE: 10 14:23:10 -1132.952982* 0.0280 FIRE: 11 14:23:10 -1132.953769* 0.0195 FIRE: 12 14:23:10 -1132.954257* 0.0108 FIRE: 13 14:23:10 -1132.954440* 0.0150 FIRE: 14 14:23:10 -1132.954448* 0.0149 FIRE: 15 14:23:10 -1132.954463* 0.0147 FIRE: 16 14:23:10 -1132.954484* 0.0143 FIRE: 17 14:23:10 -1132.954512* 0.0138 FIRE: 18 14:23:10 -1132.954546* 0.0131 FIRE: 19 14:23:10 -1132.954583* 0.0124 FIRE: 20 14:23:10 -1132.954625* 0.0116 FIRE: 21 14:23:10 -1132.954673* 0.0106 FIRE: 22 14:23:10 -1132.954728* 0.0094 FIRE: 23 14:23:10 -1132.954788* 0.0081 FIRE: 24 14:23:10 -1132.954853* 0.0065 FIRE: 25 14:23:10 -1132.954921* 0.0063 FIRE: 26 14:23:10 -1132.954991* 0.0067 FIRE: 27 14:23:10 -1132.955062* 0.0069 FIRE: 28 14:23:10 -1132.955134* 0.0066 FIRE: 29 14:23:10 -1132.955208* 0.0060 FIRE: 30 14:23:10 -1132.955279* 0.0046 FIRE: 31 14:23:10 -1132.955337* 0.0026 FIRE: 32 14:23:10 -1132.955364* 0.0020 FIRE: 33 14:23:10 -1132.955350* 0.0034 FIRE: 34 14:23:10 -1132.955351* 0.0033 FIRE: 35 14:23:10 -1132.955353* 0.0032 FIRE: 36 14:23:10 -1132.955356* 0.0029 FIRE: 37 14:23:10 -1132.955359* 0.0026 FIRE: 38 14:23:11 -1132.955362* 0.0022 FIRE: 39 14:23:11 -1132.955365* 0.0018 FIRE: 40 14:23:11 -1132.955367* 0.0013 FIRE: 41 14:23:11 -1132.955369* 0.0012 FIRE: 42 14:23:11 -1132.955370* 0.0014 FIRE: 43 14:23:11 -1132.955372* 0.0015 FIRE: 44 14:23:11 -1132.955373* 0.0015 FIRE: 45 14:23:11 -1132.955374* 0.0012 FIRE: 46 14:23:11 -1132.955375* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570131 Iterations: 342 Function evaluations: 624 Current VFE: 1.570131393556494 Energy of Supercell: -1138.9753915869308 Unrelaxed Cell Volume: 2791.3416673359507 Current Relaxed Cell Volume: 2789.393413656307 Current Relaxation Volume: 1.9482536796435852 Current Cell: [[1.40767770e+01 0.00000000e+00 0.00000000e+00] [2.16796651e-06 1.40767784e+01 0.00000000e+00] [2.79872501e-05 4.07684220e-05 1.40767781e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:23:48 -1132.956138* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570131 Iterations: 203 Function evaluations: 420 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:24:35 -1132.956138* 0.0008 FIRE: 1 14:24:35 -1132.956138* 0.0008 FIRE: 2 14:24:35 -1132.956139* 0.0007 FIRE: 3 14:24:35 -1132.956139* 0.0006 FIRE: 4 14:24:35 -1132.956140* 0.0004 FIRE: 5 14:24:35 -1132.956140* 0.0002 FIRE: 6 14:24:35 -1132.956140* 0.0003 FIRE: 7 14:24:35 -1132.956140* 0.0003 FIRE: 8 14:24:35 -1132.956140* 0.0002 FIRE: 9 14:24:36 -1132.956140* 0.0002 FIRE: 10 14:24:36 -1132.956140* 0.0002 FIRE: 11 14:24:36 -1132.956140* 0.0002 FIRE: 12 14:24:36 -1132.956140* 0.0001 FIRE: 13 14:24:36 -1132.956140* 0.0001 FIRE: 14 14:24:36 -1132.956140* 0.0001 FIRE: 15 14:24:36 -1132.956140* 0.0001 FIRE: 16 14:24:36 -1132.956140* 0.0001 FIRE: 17 14:24:36 -1132.956140* 0.0001 FIRE: 18 14:24:36 -1132.956140* 0.0001 FIRE: 19 14:24:37 -1132.956140* 0.0001 FIRE: 20 14:24:37 -1132.956140* 0.0000 Optimization terminated successfully. Current function value: 1.570129 Iterations: 252 Function evaluations: 538 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.5701290882932426 Vacancy Formation Energy (unrelaxed): 1.620188685326184 Unrelaxed Cell Volume: 2791.3416673359507 Relaxed Cell Volume: 2789.393413656307 Relaxation Volume: 1.9482536796435852 Relaxed Cell Vector: [14.076772954794205, 4.473871022853559e-06, 14.07677314459746, 3.365842578240078e-07, 2.5697582362882133e-07, 14.076772785867071] Unrelaxed Cell Vector: [14.08005440235138, 0.0, 14.08005440235138, 0.0, 0.0, 14.08005440235138] Relaxed Cell: [[1.40767730e+01 0.00000000e+00 0.00000000e+00] [4.47387102e-06 1.40767731e+01 0.00000000e+00] [3.36584258e-07 2.56975824e-07 1.40767728e+01]] Unrelaxed Cell: [[14.0800544 0. 0. ] [ 0. 14.0800544 0. ] [ 0. 0. 14.0800544]] Supercell Size: 5 Unrelaxed Cell: [[17.600068 0. 0. ] [ 0. 17.600068 0. ] [ 0. 0. 17.600068]] Unrelaxed Cell Vector: [17.600068002939224, 0.0, 17.600068002939224, 0.0, 0.0, 17.600068002939224] Unrelaxed Cell Energy: -2224.561311693674 Energy of Unrelaxed Cell With Vacancy: -2224.561311693674 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:27 -2218.492000* 0.2842 FIRE: 1 14:25:27 -2218.501861* 0.2504 FIRE: 2 14:25:27 -2218.516767* 0.1873 FIRE: 3 14:25:27 -2218.529759* 0.1035 FIRE: 4 14:25:27 -2218.535677* 0.0545 FIRE: 5 14:25:27 -2218.534690* 0.0675 FIRE: 6 14:25:27 -2218.535099* 0.0645 FIRE: 7 14:25:27 -2218.535854* 0.0587 FIRE: 8 14:25:27 -2218.536841* 0.0503 FIRE: 9 14:25:28 -2218.537911* 0.0397 FIRE: 10 14:25:28 -2218.538908* 0.0280 FIRE: 11 14:25:28 -2218.539696* 0.0196 FIRE: 12 14:25:28 -2218.540186* 0.0109 FIRE: 13 14:25:28 -2218.540370* 0.0150 FIRE: 14 14:25:28 -2218.540378* 0.0149 FIRE: 15 14:25:28 -2218.540393* 0.0147 FIRE: 16 14:25:28 -2218.540415* 0.0143 FIRE: 17 14:25:28 -2218.540443* 0.0138 FIRE: 18 14:25:29 -2218.540476* 0.0131 FIRE: 19 14:25:29 -2218.540514* 0.0124 FIRE: 20 14:25:29 -2218.540556* 0.0116 FIRE: 21 14:25:29 -2218.540604* 0.0106 FIRE: 22 14:25:29 -2218.540660* 0.0094 FIRE: 23 14:25:29 -2218.540722* 0.0081 FIRE: 24 14:25:29 -2218.540789* 0.0065 FIRE: 25 14:25:29 -2218.540860* 0.0063 FIRE: 26 14:25:29 -2218.540935* 0.0068 FIRE: 27 14:25:29 -2218.541013* 0.0069 FIRE: 28 14:25:30 -2218.541096* 0.0067 FIRE: 29 14:25:30 -2218.541184* 0.0061 FIRE: 30 14:25:30 -2218.541274* 0.0048 FIRE: 31 14:25:30 -2218.541356* 0.0028 FIRE: 32 14:25:30 -2218.541415* 0.0018 FIRE: 33 14:25:30 -2218.541442* 0.0026 FIRE: 34 14:25:30 -2218.541443* 0.0042 FIRE: 35 14:25:30 -2218.541446* 0.0041 FIRE: 36 14:25:30 -2218.541450* 0.0038 FIRE: 37 14:25:30 -2218.541456* 0.0034 FIRE: 38 14:25:30 -2218.541463* 0.0029 FIRE: 39 14:25:31 -2218.541469* 0.0024 FIRE: 40 14:25:31 -2218.541475* 0.0018 FIRE: 41 14:25:31 -2218.541480* 0.0014 FIRE: 42 14:25:31 -2218.541484* 0.0017 FIRE: 43 14:25:31 -2218.541487* 0.0019 FIRE: 44 14:25:31 -2218.541490* 0.0019 FIRE: 45 14:25:31 -2218.541493* 0.0015 FIRE: 46 14:25:31 -2218.541495* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570303 Iterations: 293 Function evaluations: 547 Current VFE: 1.570303097265878 Energy of Supercell: -2224.561311693674 Unrelaxed Cell Volume: 5451.839194015523 Current Relaxed Cell Volume: 5449.893553572935 Current Relaxation Volume: 1.9456404425882283 Current Cell: [[1.75979738e+01 0.00000000e+00 0.00000000e+00] [4.63559758e-05 1.75979752e+01 0.00000000e+00] [5.31259452e-05 3.99116037e-05 1.75979732e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:25:51 -2218.541886* 0.0010 FIRE: 1 14:25:51 -2218.541886* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570303 Iterations: 220 Function evaluations: 438 Current VFE: 1.570302586075286 Energy of Supercell: -2224.561311693674 Unrelaxed Cell Volume: 5451.839194015523 Current Relaxed Cell Volume: 5449.893111649756 Current Relaxation Volume: 1.9460823657673245 Current Cell: [[ 1.75979741e+01 0.00000000e+00 0.00000000e+00] [-3.92427057e-07 1.75979730e+01 0.00000000e+00] [ 4.05345546e-07 -1.00598167e-06 1.75979736e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:07 -2218.541886* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570303 Iterations: 124 Function evaluations: 296 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:16 -2218.541886* 0.0009 FIRE: 1 14:26:16 -2218.541887* 0.0008 FIRE: 2 14:26:16 -2218.541887* 0.0005 FIRE: 3 14:26:16 -2218.541888* 0.0003 FIRE: 4 14:26:16 -2218.541888* 0.0004 FIRE: 5 14:26:16 -2218.541888* 0.0004 FIRE: 6 14:26:16 -2218.541888* 0.0004 FIRE: 7 14:26:16 -2218.541888* 0.0004 FIRE: 8 14:26:16 -2218.541888* 0.0003 FIRE: 9 14:26:16 -2218.541888* 0.0003 FIRE: 10 14:26:16 -2218.541888* 0.0002 FIRE: 11 14:26:16 -2218.541888* 0.0001 FIRE: 12 14:26:16 -2218.541888* 0.0001 FIRE: 13 14:26:16 -2218.541888* 0.0001 FIRE: 14 14:26:16 -2218.541888* 0.0002 FIRE: 15 14:26:17 -2218.541888* 0.0002 FIRE: 16 14:26:17 -2218.541888* 0.0002 FIRE: 17 14:26:17 -2218.541889* 0.0002 FIRE: 18 14:26:17 -2218.541889* 0.0001 FIRE: 19 14:26:17 -2218.541889* 0.0000 FIRE: 20 14:26:17 -2218.541889* 0.0001 Optimization terminated successfully. Current function value: 1.570300 Iterations: 163 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.570300491247508 Vacancy Formation Energy (unrelaxed): 1.6201886853259566 Unrelaxed Cell Volume: 5451.839194015523 Relaxed Cell Volume: 5449.893111649756 Relaxation Volume: 1.9460823657673245 Relaxed Cell Vector: [17.59797115427471, -4.028945489408769e-07, 17.597972000808703, 4.135075455868368e-07, -9.892741905664992e-07, 17.59797264071426] Unrelaxed Cell Vector: [17.600068002939224, 0.0, 17.600068002939224, 0.0, 0.0, 17.600068002939224] Relaxed Cell: [[ 1.75979712e+01 0.00000000e+00 0.00000000e+00] [-4.02894549e-07 1.75979720e+01 0.00000000e+00] [ 4.13507546e-07 -9.89274191e-07 1.75979726e+01]] Unrelaxed Cell: [[17.600068 0. 0. ] [ 0. 17.600068 0. ] [ 0. 0. 17.600068]] Supercell Size: 6 Unrelaxed Cell: [[21.1200816 0. 0. ] [ 0. 21.1200816 0. ] [ 0. 0. 21.1200816]] Unrelaxed Cell Vector: [21.12008160352707, 0.0, 21.12008160352707, 0.0, 0.0, 21.12008160352707] Unrelaxed Cell Energy: -3844.0419466070975 Energy of Unrelaxed Cell With Vacancy: -3844.0419466070975 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:30 -3837.972635* 0.2842 FIRE: 1 14:26:30 -3837.982496* 0.2504 FIRE: 2 14:26:30 -3837.997402* 0.1873 FIRE: 3 14:26:30 -3838.010394* 0.1035 FIRE: 4 14:26:30 -3838.016312* 0.0545 FIRE: 5 14:26:30 -3838.015325* 0.0675 FIRE: 6 14:26:30 -3838.015734* 0.0645 FIRE: 7 14:26:30 -3838.016489* 0.0587 FIRE: 8 14:26:30 -3838.017476* 0.0503 FIRE: 9 14:26:30 -3838.018546* 0.0397 FIRE: 10 14:26:30 -3838.019543* 0.0280 FIRE: 11 14:26:31 -3838.020331* 0.0196 FIRE: 12 14:26:31 -3838.020821* 0.0109 FIRE: 13 14:26:31 -3838.021005* 0.0150 FIRE: 14 14:26:31 -3838.021013* 0.0149 FIRE: 15 14:26:31 -3838.021028* 0.0147 FIRE: 16 14:26:31 -3838.021050* 0.0143 FIRE: 17 14:26:31 -3838.021078* 0.0138 FIRE: 18 14:26:31 -3838.021111* 0.0131 FIRE: 19 14:26:31 -3838.021149* 0.0124 FIRE: 20 14:26:31 -3838.021191* 0.0116 FIRE: 21 14:26:31 -3838.021239* 0.0106 FIRE: 22 14:26:31 -3838.021295* 0.0094 FIRE: 23 14:26:31 -3838.021357* 0.0081 FIRE: 24 14:26:31 -3838.021424* 0.0065 FIRE: 25 14:26:31 -3838.021496* 0.0063 FIRE: 26 14:26:31 -3838.021571* 0.0068 FIRE: 27 14:26:31 -3838.021649* 0.0069 FIRE: 28 14:26:31 -3838.021733* 0.0067 FIRE: 29 14:26:31 -3838.021822* 0.0061 FIRE: 30 14:26:31 -3838.021914* 0.0049 FIRE: 31 14:26:31 -3838.022000* 0.0028 FIRE: 32 14:26:31 -3838.022067* 0.0019 FIRE: 33 14:26:31 -3838.022104* 0.0026 FIRE: 34 14:26:31 -3838.022121* 0.0042 FIRE: 35 14:26:31 -3838.022123* 0.0040 FIRE: 36 14:26:31 -3838.022129* 0.0038 FIRE: 37 14:26:31 -3838.022136* 0.0034 FIRE: 38 14:26:31 -3838.022144* 0.0029 FIRE: 39 14:26:31 -3838.022152* 0.0023 FIRE: 40 14:26:31 -3838.022160* 0.0017 FIRE: 41 14:26:31 -3838.022167* 0.0014 FIRE: 42 14:26:32 -3838.022174* 0.0017 FIRE: 43 14:26:32 -3838.022181* 0.0019 FIRE: 44 14:26:32 -3838.022188* 0.0019 FIRE: 45 14:26:32 -3838.022196* 0.0015 FIRE: 46 14:26:32 -3838.022202* 0.0011 FIRE: 47 14:26:32 -3838.022207* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570392 Iterations: 391 Function evaluations: 712 Current VFE: 1.5703916407046563 Energy of Supercell: -3844.0419466070975 Unrelaxed Cell Volume: 9420.778127258833 Current Relaxed Cell Volume: 9418.836855174948 Current Relaxation Volume: 1.9412720838845416 Current Cell: [[ 2.11186309e+01 0.00000000e+00 0.00000000e+00] [-5.75020200e-07 2.11186299e+01 0.00000000e+00] [-9.33124238e-07 -2.91134367e-07 2.11186316e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:26:57 -3838.022432* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570392 Iterations: 101 Function evaluations: 265 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 14:27:09 -3838.022432* 0.0008 FIRE: 1 14:27:09 -3838.022433* 0.0007 FIRE: 2 14:27:09 -3838.022434* 0.0007 FIRE: 3 14:27:09 -3838.022435* 0.0006 FIRE: 4 14:27:09 -3838.022436* 0.0004 FIRE: 5 14:27:09 -3838.022438* 0.0003 FIRE: 6 14:27:09 -3838.022439* 0.0003 FIRE: 7 14:27:09 -3838.022440* 0.0003 FIRE: 8 14:27:09 -3838.022442* 0.0002 FIRE: 9 14:27:09 -3838.022443* 0.0003 FIRE: 10 14:27:09 -3838.022443* 0.0003 FIRE: 11 14:27:09 -3838.022444* 0.0002 FIRE: 12 14:27:09 -3838.022444* 0.0001 FIRE: 13 14:27:09 -3838.022444* 0.0001 FIRE: 14 14:27:09 -3838.022444* 0.0001 FIRE: 15 14:27:09 -3838.022444* 0.0001 FIRE: 16 14:27:09 -3838.022444* 0.0001 FIRE: 17 14:27:09 -3838.022444* 0.0001 FIRE: 18 14:27:09 -3838.022444* 0.0001 FIRE: 19 14:27:09 -3838.022444* 0.0000 FIRE: 20 14:27:09 -3838.022444* 0.0000 Optimization terminated successfully. Current function value: 1.570380 Iterations: 164 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5703797123678669 Vacancy Formation Energy (unrelaxed): 1.6201886853150427 Unrelaxed Cell Volume: 9420.778127258833 Relaxed Cell Volume: 9418.836855174948 Relaxation Volume: 1.9412720838845416 Relaxed Cell Vector: [21.118625945156744, -5.785691770560325e-07, 21.11862643703752, -9.618815210694925e-07, -2.870846550356822e-07, 21.11862790488012] Unrelaxed Cell Vector: [21.12008160352707, 0.0, 21.12008160352707, 0.0, 0.0, 21.12008160352707] Relaxed Cell: [[ 2.11186259e+01 0.00000000e+00 0.00000000e+00] [-5.78569177e-07 2.11186264e+01 0.00000000e+00] [-9.61881521e-07 -2.87084655e-07 2.11186279e+01]] Unrelaxed Cell: [[21.1200816 0. 0. ] [ 0. 21.1200816 0. ] [ 0. 0. 21.1200816]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.620188685326184, 1.6201886853259566, 1.6201886853150427] Formation Energy By Size: [1.5701290882932426, 1.570300491247508, 1.5703797123678669] Relaxation Volume By Size: [1.9482536796435852, 1.9460823657673245, 1.9412720838845416] [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: [1.62018869 1.62018869] Fitting Results: (array([1.62018869e+00, 2.97751182e-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: [1.57012909 1.57030049] Fitting Results: (array([ 1.57048032, -0.02247908]), 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: [1.94825368 1.94608237] Fitting Results: (array([1.94380427, 0.28476248]), 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: [1.62018869 1.62018869] Fitting Results: (array([1.62018869e+00, 3.23822770e-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: [1.57030049 1.57037971] Fitting Results: (array([ 1.57048853, -0.02350517]), 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: [1.94608237 1.94127208] Fitting Results: (array([1.93466455, 1.42722649]), 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: [1.62018869 1.62018869 1.62018869] Fitting Results: (array([1.62018869e+00, 8.45735602e-10]), array([3.57053047e-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: [1.57012909 1.57030049 1.57037971] Fitting Results: (array([ 1.57048393, -0.02274001]), array([3.65211469e-12]), 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: [1.94825368 1.94608237 1.94127208] Fitting Results: (array([1.93978452, 0.57528872]), array([4.52748683e-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: [1.62018869 1.62018869 1.62018869] Fitting Results: (array([ 1.62018869e+00, 1.71529601e-08, -5.66129547e-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: [1.57012909 1.57030049 1.57037971] Fitting Results: (array([ 1.57049516, -0.02795539, 0.01810596]), 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: [1.94825368 1.94608237 1.94127208] Fitting Results: (array([ 1.92728015, 6.38216103, -20.15942069]), 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: [1.62018869 1.62018869 1.62018869] Fitting Results: (array([ 1.62018869e+00, 9.45277693e-09, -1.09433192e-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: [1.57012909 1.57030049 1.57037971] Fitting Results: (array([ 1.57049323, -0.02549271, 0.03499894]), 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: [1.94825368 1.94608237 1.94127208] Fitting Results: (array([ 1.92943072, 3.64018734, -38.96828493]), 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: [1.62018869 1.62018869 1.62018869] Fitting Results: (array([ 1.62018869e+00, 6.92340085e-09, -2.91790025e-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: [1.57012909 1.57030049 1.57037971] Fitting Results: (array([ 1.57049199, -0.02468377, 0.09332033]), 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: [1.94825368 1.94608237 1.94127208] Fitting Results: (array([ 1.93081625, 2.73949674, -103.90409587]), 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: [[1.620188685325717, 1.6201886853000513], [1.6201886853144292], [1.6201886852793146], [1.6201886852853542], [1.6201886852892438]] Formation Energy Fits By Size: [[1.570480323855261, 1.5704885325881404], [1.570483934146401], [1.5704951648094063], [1.5704932333005466], [1.5704919888967201]] Relaxation Volume Fits By Size: [[1.9438042659627222, 1.9346645538257743], [1.9397845198910113], [1.9272801506422803], [1.9294307182431911], [1.9308162539786375]] [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" 1.6201886853000513 "source-unit" "eV" "source-std-uncert-value" 1.192833678944209e-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" 3.520013600587845 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013600587845 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449122623386339 "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" 3.520013600587845 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520013600587845 "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" [ "Ni" ] } } { "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" 1.5704885325881404 "source-unit" "eV" "source-std-uncert-value" 1.3648134578854803e-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" 3.520013600587845 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013600587845 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.449122623386339 "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" 3.520013600587845 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520013600587845 "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" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.9346645538257743 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009162243682194595 } "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" 3.520013600587845 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013600587845 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013600587845 "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" [ "Ni" ] } } ]