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 EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_000 [3.520013511180878] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.08005404 0. 0. ] [ 0. 14.08005404 0. ] [ 0. 0. 14.08005404]] Unrelaxed Cell Vector: [14.080054044723513, 0.0, 14.080054044723513, 0.0, 0.0, 14.080054044723513] Unrelaxed Cell Energy: -1138.9753915869358 Energy of Unrelaxed Cell With Vacancy: -1138.9753915869358 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:14 -1132.906080* 0.2842 FIRE: 1 13:58:14 -1132.915941* 0.2504 FIRE: 2 13:58:14 -1132.930846* 0.1873 FIRE: 3 13:58:14 -1132.943838* 0.1035 FIRE: 4 13:58:14 -1132.949755* 0.0545 FIRE: 5 13:58:14 -1132.948767* 0.0675 FIRE: 6 13:58:14 -1132.949176* 0.0645 FIRE: 7 13:58:14 -1132.949931* 0.0587 FIRE: 8 13:58:14 -1132.950917* 0.0503 FIRE: 9 13:58:14 -1132.951986* 0.0397 FIRE: 10 13:58:14 -1132.952982* 0.0280 FIRE: 11 13:58:14 -1132.953769* 0.0195 FIRE: 12 13:58:14 -1132.954257* 0.0108 FIRE: 13 13:58:14 -1132.954440* 0.0150 FIRE: 14 13:58:14 -1132.954448* 0.0149 FIRE: 15 13:58:14 -1132.954463* 0.0147 FIRE: 16 13:58:14 -1132.954485* 0.0143 FIRE: 17 13:58:14 -1132.954513* 0.0138 FIRE: 18 13:58:14 -1132.954546* 0.0131 FIRE: 19 13:58:14 -1132.954584* 0.0124 FIRE: 20 13:58:14 -1132.954625* 0.0116 FIRE: 21 13:58:14 -1132.954673* 0.0106 FIRE: 22 13:58:14 -1132.954728* 0.0094 FIRE: 23 13:58:14 -1132.954788* 0.0081 FIRE: 24 13:58:14 -1132.954853* 0.0065 FIRE: 25 13:58:14 -1132.954921* 0.0063 FIRE: 26 13:58:14 -1132.954991* 0.0067 FIRE: 27 13:58:14 -1132.955062* 0.0069 FIRE: 28 13:58:14 -1132.955134* 0.0066 FIRE: 29 13:58:14 -1132.955208* 0.0060 FIRE: 30 13:58:14 -1132.955280* 0.0046 FIRE: 31 13:58:14 -1132.955337* 0.0026 FIRE: 32 13:58:14 -1132.955364* 0.0020 FIRE: 33 13:58:14 -1132.955350* 0.0034 FIRE: 34 13:58:14 -1132.955351* 0.0033 FIRE: 35 13:58:14 -1132.955353* 0.0032 FIRE: 36 13:58:14 -1132.955356* 0.0029 FIRE: 37 13:58:14 -1132.955359* 0.0026 FIRE: 38 13:58:14 -1132.955362* 0.0022 FIRE: 39 13:58:14 -1132.955365* 0.0018 FIRE: 40 13:58:14 -1132.955367* 0.0013 FIRE: 41 13:58:14 -1132.955369* 0.0012 FIRE: 42 13:58:14 -1132.955371* 0.0014 FIRE: 43 13:58:14 -1132.955372* 0.0015 FIRE: 44 13:58:14 -1132.955373* 0.0015 FIRE: 45 13:58:14 -1132.955374* 0.0012 FIRE: 46 13:58:14 -1132.955375* 0.0007 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570131 Iterations: 326 Function evaluations: 623 Current VFE: 1.57013137996546 Energy of Supercell: -1138.9753915869358 Unrelaxed Cell Volume: 2791.3414546390013 Current Relaxed Cell Volume: 2789.393703384818 Current Relaxation Volume: 1.9477512541834585 Current Cell: [[ 1.40767792e+01 0.00000000e+00 0.00000000e+00] [ 4.27977182e-06 1.40767779e+01 0.00000000e+00] [-4.81419833e-06 -2.85042829e-06 1.40767780e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1132.956138* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570131 Iterations: 126 Function evaluations: 297 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -1132.956138* 0.0008 FIRE: 1 13:58:20 -1132.956138* 0.0008 FIRE: 2 13:58:20 -1132.956139* 0.0007 FIRE: 3 13:58:20 -1132.956139* 0.0006 FIRE: 4 13:58:20 -1132.956140* 0.0004 FIRE: 5 13:58:20 -1132.956140* 0.0002 FIRE: 6 13:58:20 -1132.956140* 0.0003 FIRE: 7 13:58:20 -1132.956140* 0.0003 FIRE: 8 13:58:20 -1132.956140* 0.0002 FIRE: 9 13:58:20 -1132.956140* 0.0002 FIRE: 10 13:58:20 -1132.956140* 0.0002 FIRE: 11 13:58:20 -1132.956140* 0.0002 FIRE: 12 13:58:20 -1132.956140* 0.0001 FIRE: 13 13:58:20 -1132.956140* 0.0001 FIRE: 14 13:58:20 -1132.956140* 0.0001 FIRE: 15 13:58:20 -1132.956140* 0.0001 FIRE: 16 13:58:20 -1132.956140* 0.0001 FIRE: 17 13:58:20 -1132.956140* 0.0001 FIRE: 18 13:58:20 -1132.956140* 0.0001 FIRE: 19 13:58:20 -1132.956140* 0.0001 FIRE: 20 13:58:20 -1132.956140* 0.0000 Optimization terminated successfully. Current function value: 1.570129 Iterations: 187 Function evaluations: 431 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.570129088452859 Vacancy Formation Energy (unrelaxed): 1.620188580225431 Unrelaxed Cell Volume: 2791.3414546390013 Relaxed Cell Volume: 2789.393703384818 Relaxation Volume: 1.9477512541834585 Relaxed Cell Vector: [14.07677330903279, 4.250936147683036e-06, 14.076773066537692, -4.86095876187902e-06, -2.9160160074769933e-06, 14.076772985419236] Unrelaxed Cell Vector: [14.080054044723513, 0.0, 14.080054044723513, 0.0, 0.0, 14.080054044723513] Relaxed Cell: [[ 1.40767733e+01 0.00000000e+00 0.00000000e+00] [ 4.25093615e-06 1.40767731e+01 0.00000000e+00] [-4.86095876e-06 -2.91601601e-06 1.40767730e+01]] Unrelaxed Cell: [[14.08005404 0. 0. ] [ 0. 14.08005404 0. ] [ 0. 0. 14.08005404]] Supercell Size: 5 Unrelaxed Cell: [[17.60006756 0. 0. ] [ 0. 17.60006756 0. ] [ 0. 0. 17.60006756]] Unrelaxed Cell Vector: [17.600067555904392, 0.0, 17.600067555904392, 0.0, 0.0, 17.600067555904392] Unrelaxed Cell Energy: -2224.5613116933337 Energy of Unrelaxed Cell With Vacancy: -2224.5613116933337 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:22 -2218.492000* 0.2842 FIRE: 1 13:58:22 -2218.501861* 0.2504 FIRE: 2 13:58:22 -2218.516767* 0.1873 FIRE: 3 13:58:22 -2218.529759* 0.1035 FIRE: 4 13:58:22 -2218.535677* 0.0545 FIRE: 5 13:58:22 -2218.534690* 0.0675 FIRE: 6 13:58:22 -2218.535099* 0.0645 FIRE: 7 13:58:22 -2218.535854* 0.0587 FIRE: 8 13:58:22 -2218.536841* 0.0503 FIRE: 9 13:58:22 -2218.537911* 0.0397 FIRE: 10 13:58:22 -2218.538908* 0.0280 FIRE: 11 13:58:22 -2218.539696* 0.0196 FIRE: 12 13:58:22 -2218.540186* 0.0109 FIRE: 13 13:58:22 -2218.540370* 0.0150 FIRE: 14 13:58:22 -2218.540378* 0.0149 FIRE: 15 13:58:23 -2218.540393* 0.0147 FIRE: 16 13:58:23 -2218.540415* 0.0143 FIRE: 17 13:58:23 -2218.540443* 0.0138 FIRE: 18 13:58:23 -2218.540476* 0.0131 FIRE: 19 13:58:23 -2218.540514* 0.0124 FIRE: 20 13:58:23 -2218.540556* 0.0116 FIRE: 21 13:58:23 -2218.540604* 0.0106 FIRE: 22 13:58:23 -2218.540660* 0.0094 FIRE: 23 13:58:23 -2218.540722* 0.0081 FIRE: 24 13:58:23 -2218.540789* 0.0065 FIRE: 25 13:58:23 -2218.540860* 0.0063 FIRE: 26 13:58:23 -2218.540935* 0.0068 FIRE: 27 13:58:23 -2218.541013* 0.0069 FIRE: 28 13:58:23 -2218.541096* 0.0067 FIRE: 29 13:58:23 -2218.541184* 0.0061 FIRE: 30 13:58:23 -2218.541274* 0.0048 FIRE: 31 13:58:23 -2218.541356* 0.0028 FIRE: 32 13:58:23 -2218.541415* 0.0018 FIRE: 33 13:58:23 -2218.541442* 0.0026 FIRE: 34 13:58:23 -2218.541443* 0.0042 FIRE: 35 13:58:23 -2218.541446* 0.0041 FIRE: 36 13:58:23 -2218.541450* 0.0038 FIRE: 37 13:58:23 -2218.541456* 0.0034 FIRE: 38 13:58:23 -2218.541463* 0.0029 FIRE: 39 13:58:23 -2218.541469* 0.0024 FIRE: 40 13:58:23 -2218.541475* 0.0018 FIRE: 41 13:58:23 -2218.541480* 0.0014 FIRE: 42 13:58:23 -2218.541484* 0.0017 FIRE: 43 13:58:23 -2218.541487* 0.0019 FIRE: 44 13:58:23 -2218.541491* 0.0019 FIRE: 45 13:58:23 -2218.541493* 0.0015 FIRE: 46 13:58:23 -2218.541495* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570303 Iterations: 291 Function evaluations: 559 Current VFE: 1.5703030655126895 Energy of Supercell: -2224.5613116933337 Unrelaxed Cell Volume: 5451.838778591808 Current Relaxed Cell Volume: 5449.893657237811 Current Relaxation Volume: 1.9451213539969103 Current Cell: [[1.75979723e+01 0.00000000e+00 0.00000000e+00] [1.47093728e-05 1.75979724e+01 0.00000000e+00] [2.64829299e-05 3.38500342e-05 1.75979778e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -2218.541886* 0.0010 FIRE: 1 13:58:29 -2218.541886* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570303 Iterations: 266 Function evaluations: 504 Current VFE: 1.5703025855959822 Energy of Supercell: -2224.5613116933337 Unrelaxed Cell Volume: 5451.838778591808 Current Relaxed Cell Volume: 5449.8932227401865 Current Relaxation Volume: 1.9455558516210658 Current Cell: [[ 1.75979732e+01 0.00000000e+00 0.00000000e+00] [-3.75918756e-07 1.75979747e+01 0.00000000e+00] [-2.57244589e-07 1.04257105e-06 1.75979732e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:35 -2218.541886* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570303 Iterations: 107 Function evaluations: 271 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:38 -2218.541886* 0.0009 FIRE: 1 13:58:38 -2218.541887* 0.0008 FIRE: 2 13:58:38 -2218.541887* 0.0005 FIRE: 3 13:58:38 -2218.541888* 0.0003 FIRE: 4 13:58:38 -2218.541888* 0.0004 FIRE: 5 13:58:38 -2218.541888* 0.0004 FIRE: 6 13:58:38 -2218.541888* 0.0004 FIRE: 7 13:58:38 -2218.541888* 0.0004 FIRE: 8 13:58:38 -2218.541888* 0.0003 FIRE: 9 13:58:38 -2218.541888* 0.0003 FIRE: 10 13:58:38 -2218.541888* 0.0002 FIRE: 11 13:58:38 -2218.541888* 0.0001 FIRE: 12 13:58:38 -2218.541888* 0.0001 FIRE: 13 13:58:38 -2218.541888* 0.0001 FIRE: 14 13:58:38 -2218.541888* 0.0002 FIRE: 15 13:58:38 -2218.541888* 0.0002 FIRE: 16 13:58:38 -2218.541888* 0.0002 FIRE: 17 13:58:38 -2218.541889* 0.0002 FIRE: 18 13:58:38 -2218.541889* 0.0001 FIRE: 19 13:58:38 -2218.541889* 0.0000 FIRE: 20 13:58:38 -2218.541889* 0.0001 Optimization terminated successfully. Current function value: 1.570300 Iterations: 188 Function evaluations: 434 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.5703004908837102 Vacancy Formation Energy (unrelaxed): 1.620188580221111 Unrelaxed Cell Volume: 5451.838778591808 Relaxed Cell Volume: 5449.8932227401865 Relaxation Volume: 1.9455558516210658 Relaxed Cell Vector: [17.597972114525003, -3.723264641927652e-07, 17.59797195893468, -2.6513197115181535e-07, 1.0357278010338549e-06, 17.597971782856746] Unrelaxed Cell Vector: [17.600067555904392, 0.0, 17.600067555904392, 0.0, 0.0, 17.600067555904392] Relaxed Cell: [[ 1.75979721e+01 0.00000000e+00 0.00000000e+00] [-3.72326464e-07 1.75979720e+01 0.00000000e+00] [-2.65131971e-07 1.03572780e-06 1.75979718e+01]] Unrelaxed Cell: [[17.60006756 0. 0. ] [ 0. 17.60006756 0. ] [ 0. 0. 17.60006756]] Supercell Size: 6 Unrelaxed Cell: [[21.12008107 0. 0. ] [ 0. 21.12008107 0. ] [ 0. 0. 21.12008107]] Unrelaxed Cell Vector: [21.12008106708527, 0.0, 21.12008106708527, 0.0, 0.0, 21.12008106708527] Unrelaxed Cell Energy: -3844.04194660552 Energy of Unrelaxed Cell With Vacancy: -3844.04194660552 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:43 -3837.972635* 0.2842 FIRE: 1 13:58:43 -3837.982496* 0.2504 FIRE: 2 13:58:43 -3837.997402* 0.1873 FIRE: 3 13:58:43 -3838.010394* 0.1035 FIRE: 4 13:58:43 -3838.016312* 0.0545 FIRE: 5 13:58:43 -3838.015325* 0.0675 FIRE: 6 13:58:43 -3838.015734* 0.0645 FIRE: 7 13:58:43 -3838.016489* 0.0587 FIRE: 8 13:58:43 -3838.017476* 0.0503 FIRE: 9 13:58:43 -3838.018546* 0.0397 FIRE: 10 13:58:43 -3838.019543* 0.0280 FIRE: 11 13:58:43 -3838.020331* 0.0196 FIRE: 12 13:58:43 -3838.020821* 0.0109 FIRE: 13 13:58:43 -3838.021005* 0.0150 FIRE: 14 13:58:43 -3838.021013* 0.0149 FIRE: 15 13:58:43 -3838.021028* 0.0147 FIRE: 16 13:58:43 -3838.021050* 0.0143 FIRE: 17 13:58:43 -3838.021078* 0.0138 FIRE: 18 13:58:43 -3838.021111* 0.0131 FIRE: 19 13:58:43 -3838.021149* 0.0124 FIRE: 20 13:58:43 -3838.021191* 0.0116 FIRE: 21 13:58:43 -3838.021240* 0.0106 FIRE: 22 13:58:43 -3838.021295* 0.0094 FIRE: 23 13:58:43 -3838.021357* 0.0081 FIRE: 24 13:58:43 -3838.021425* 0.0065 FIRE: 25 13:58:43 -3838.021496* 0.0063 FIRE: 26 13:58:43 -3838.021571* 0.0068 FIRE: 27 13:58:43 -3838.021650* 0.0069 FIRE: 28 13:58:43 -3838.021733* 0.0067 FIRE: 29 13:58:43 -3838.021822* 0.0061 FIRE: 30 13:58:43 -3838.021914* 0.0049 FIRE: 31 13:58:43 -3838.022000* 0.0028 FIRE: 32 13:58:43 -3838.022067* 0.0019 FIRE: 33 13:58:43 -3838.022105* 0.0026 FIRE: 34 13:58:43 -3838.022121* 0.0042 FIRE: 35 13:58:43 -3838.022124* 0.0040 FIRE: 36 13:58:43 -3838.022129* 0.0038 FIRE: 37 13:58:43 -3838.022136* 0.0034 FIRE: 38 13:58:43 -3838.022144* 0.0029 FIRE: 39 13:58:43 -3838.022152* 0.0023 FIRE: 40 13:58:43 -3838.022160* 0.0017 FIRE: 41 13:58:43 -3838.022168* 0.0014 FIRE: 42 13:58:43 -3838.022175* 0.0017 FIRE: 43 13:58:43 -3838.022181* 0.0019 FIRE: 44 13:58:43 -3838.022188* 0.0019 FIRE: 45 13:58:43 -3838.022196* 0.0015 FIRE: 46 13:58:43 -3838.022203* 0.0011 FIRE: 47 13:58:43 -3838.022207* 0.0008 Relaxation Completed. Steps: 47 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570392 Iterations: 427 Function evaluations: 757 Current VFE: 1.5703916387133177 Energy of Supercell: -3844.04194660552 Unrelaxed Cell Volume: 9420.777409406635 Current Relaxed Cell Volume: 9418.836609812917 Current Relaxation Volume: 1.9407995937181113 Current Cell: [[ 2.11186307e+01 0.00000000e+00 0.00000000e+00] [-1.12721424e-06 2.11186310e+01 0.00000000e+00] [ 4.32754697e-07 -3.99260608e-07 2.11186302e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:55 -3838.022432* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.570392 Iterations: 100 Function evaluations: 263 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:59 -3838.022432* 0.0008 FIRE: 1 13:58:59 -3838.022433* 0.0007 FIRE: 2 13:58:59 -3838.022434* 0.0007 FIRE: 3 13:58:59 -3838.022435* 0.0006 FIRE: 4 13:58:59 -3838.022436* 0.0004 FIRE: 5 13:58:59 -3838.022438* 0.0003 FIRE: 6 13:59:00 -3838.022439* 0.0003 FIRE: 7 13:59:00 -3838.022440* 0.0003 FIRE: 8 13:59:00 -3838.022442* 0.0002 FIRE: 9 13:59:00 -3838.022443* 0.0003 FIRE: 10 13:59:00 -3838.022443* 0.0003 FIRE: 11 13:59:00 -3838.022444* 0.0002 FIRE: 12 13:59:00 -3838.022444* 0.0001 FIRE: 13 13:59:00 -3838.022444* 0.0001 FIRE: 14 13:59:00 -3838.022444* 0.0001 FIRE: 15 13:59:00 -3838.022444* 0.0001 FIRE: 16 13:59:00 -3838.022444* 0.0001 FIRE: 17 13:59:00 -3838.022444* 0.0001 FIRE: 18 13:59:00 -3838.022444* 0.0001 FIRE: 19 13:59:00 -3838.022444* 0.0000 FIRE: 20 13:59:00 -3838.022444* 0.0000 Optimization terminated successfully. Current function value: 1.570380 Iterations: 181 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.5703797108249091 Vacancy Formation Energy (unrelaxed): 1.6201885802151992 Unrelaxed Cell Volume: 9420.777409406635 Relaxed Cell Volume: 9418.836609812917 Relaxation Volume: 1.9407995937181113 Relaxed Cell Vector: [21.118627176265832, -1.1366774082321275e-06, 21.118626761252443, 4.326538743565422e-07, -4.074639843037399e-07, 21.118627257444487] Unrelaxed Cell Vector: [21.12008106708527, 0.0, 21.12008106708527, 0.0, 0.0, 21.12008106708527] Relaxed Cell: [[ 2.11186272e+01 0.00000000e+00 0.00000000e+00] [-1.13667741e-06 2.11186268e+01 0.00000000e+00] [ 4.32653874e-07 -4.07463984e-07 2.11186273e+01]] Unrelaxed Cell: [[21.12008107 0. 0. ] [ 0. 21.12008107 0. ] [ 0. 0. 21.12008107]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.620188580225431, 1.620188580221111, 1.6201885802151992] Formation Energy By Size: [1.570129088452859, 1.5703004908837102, 1.5703797108249091] Relaxation Volume By Size: [1.9477512541834585, 1.9455558516210658, 1.9407995937181113] [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: [1.62018858 1.62018858] Fitting Results: (array([1.62018858e+00, 5.66592313e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.57012909 1.57030049] Fitting Results: (array([ 1.57048032, -0.02247901]), 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: [1.94775125 1.94555585] Fitting Results: (array([1.94325248, 0.28792165]), 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: [1.62018858 1.62018858] Fitting Results: (array([1.62018858e+00, 1.75402448e-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, -0.02350482]), 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: [1.94555585 1.94079959] Fitting Results: (array([1.93426627, 1.4111974 ]), 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: [1.62018858 1.62018858 1.62018858] Fitting Results: (array([1.62018858e+00, 8.68477136e-10]), array([4.89176974e-24]), 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, -0.02273987]), array([3.65011313e-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: [1.94775125 1.94555585 1.94079959] Fitting Results: (array([1.93930025, 0.57356835]), array([4.37668109e-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: [1.62018858 1.62018858 1.62018858] Fitting Results: (array([ 1.62018858e+00, 6.90444171e-09, -2.09547485e-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, -0.02795382, 0.018101 ]), 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: [1.94775125 1.94555585 1.94079959] Fitting Results: (array([ 1.92700589, 6.28291129, -19.82083296]), 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: [1.62018858 1.62018858 1.62018858] Fitting Results: (array([ 1.62018858e+00, 4.05429191e-09, -4.05056585e-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: [1.57012909 1.57030049 1.57037971] Fitting Results: (array([ 1.57049323, -0.02549182, 0.03498935]), 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: [1.94775125 1.94555585 1.94079959] Fitting Results: (array([ 1.92912034, 3.58699044, -38.31379274]), 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: [1.62018858 1.62018858 1.62018858] Fitting Results: (array([ 1.62018858e+00, 3.11806731e-09, -1.08003312e-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([ 1.57049198, -0.0246831 , 0.09329476]), 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: [1.94775125 1.94555585 1.94079959] Fitting Results: (array([ 1.93048261, 2.7014274 , -102.15897368]), 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: [[1.6201885802165774, 1.6201885802070792], [1.6201885802124], [1.6201885801994036], [1.6201885802016391], [1.6201885802030778]] Formation Energy Fits By Size: [[1.5704803229423074, 1.5704885294254571], [1.5704839322439914], [1.5704951598290615], [1.5704932288495612], [1.570491984786783]] Relaxation Volume Fits By Size: [[1.9432524784408494, 1.9342662724228448], [1.9393002460511186], [1.9270058940506807], [1.9291203417737453], [1.9304826067310514]] [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" 1.6201885802070792 "source-unit" "eV" "source-std-uncert-value" 1.1927888408538561e-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" 3.520013511180878 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013511180878 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013511180878 "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" 4.449122623386329 "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" 3.520013511180878 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520013511180878 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520013511180878 "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" 1.5704885294254571 "source-unit" "eV" "source-std-uncert-value" 1.364685948647013e-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" 3.520013511180878 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013511180878 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013511180878 "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" 4.449122623386329 "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" 3.520013511180878 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520013511180878 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520013511180878 "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" 1.9342662724228448 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008689035919142215 } "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" 3.520013511180878 "source-unit" "angstrom" } "host-b" { "source-value" 3.520013511180878 "source-unit" "angstrom" } "host-c" { "source-value" 3.520013511180878 "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" ] } } ]