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_Foiles_1985_Ni__MO_010059867259_000 [3.519999977946282] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07999991 0. 0. ] [ 0. 14.07999991 0. ] [ 0. 0. 14.07999991]] Unrelaxed Cell Vector: [14.079999911785128, 0.0, 14.079999911785128, 0.0, 0.0, 14.079999911785128] Unrelaxed Cell Energy: -1139.2000002458863 Energy of Unrelaxed Cell With Vacancy: -1139.2000002458863 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:15 -1132.879031* 0.1936 FIRE: 1 13:58:15 -1132.884070* 0.1715 FIRE: 2 13:58:15 -1132.891903* 0.1302 FIRE: 3 13:58:15 -1132.899233* 0.0753 FIRE: 4 13:58:15 -1132.903477* 0.0383 FIRE: 5 13:58:15 -1132.904275* 0.0375 FIRE: 6 13:58:15 -1132.904463* 0.0357 FIRE: 7 13:58:15 -1132.904812* 0.0332 FIRE: 8 13:58:15 -1132.905271* 0.0298 FIRE: 9 13:58:15 -1132.905775* 0.0255 FIRE: 10 13:58:15 -1132.906257* 0.0205 FIRE: 11 13:58:15 -1132.906660* 0.0150 FIRE: 12 13:58:15 -1132.906947* 0.0103 FIRE: 13 13:58:15 -1132.907128* 0.0121 FIRE: 14 13:58:15 -1132.907212* 0.0193 FIRE: 15 13:58:15 -1132.907253* 0.0243 FIRE: 16 13:58:15 -1132.907268* 0.0239 FIRE: 17 13:58:15 -1132.907298* 0.0231 FIRE: 18 13:58:15 -1132.907340* 0.0220 FIRE: 19 13:58:15 -1132.907391* 0.0206 FIRE: 20 13:58:15 -1132.907448* 0.0188 FIRE: 21 13:58:15 -1132.907507* 0.0167 FIRE: 22 13:58:15 -1132.907565* 0.0144 FIRE: 23 13:58:15 -1132.907623* 0.0117 FIRE: 24 13:58:15 -1132.907675* 0.0085 FIRE: 25 13:58:15 -1132.907716* 0.0049 FIRE: 26 13:58:15 -1132.907743* 0.0049 FIRE: 27 13:58:15 -1132.907756* 0.0063 FIRE: 28 13:58:15 -1132.907766* 0.0071 FIRE: 29 13:58:15 -1132.907780* 0.0075 FIRE: 30 13:58:15 -1132.907808* 0.0083 FIRE: 31 13:58:15 -1132.907845* 0.0078 FIRE: 32 13:58:15 -1132.907878* 0.0057 FIRE: 33 13:58:15 -1132.907885* 0.0022 FIRE: 34 13:58:15 -1132.907886* 0.0022 FIRE: 35 13:58:15 -1132.907888* 0.0021 FIRE: 36 13:58:15 -1132.907890* 0.0020 FIRE: 37 13:58:15 -1132.907892* 0.0019 FIRE: 38 13:58:15 -1132.907895* 0.0017 FIRE: 39 13:58:15 -1132.907898* 0.0016 FIRE: 40 13:58:15 -1132.907899* 0.0013 FIRE: 41 13:58:15 -1132.907901* 0.0011 FIRE: 42 13:58:15 -1132.907902* 0.0009 Relaxation Completed. Steps: 42 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841731 Iterations: 406 Function evaluations: 736 Current VFE: 1.8417311080809213 Energy of Supercell: -1139.2000002458863 Unrelaxed Cell Volume: 2791.3092595351573 Current Relaxed Cell Volume: 2789.9576799785305 Current Relaxation Volume: 1.3515795566268025 Current Cell: [[ 1.40777268e+01 0.00000000e+00 0.00000000e+00] [ 3.37488049e-07 1.40777271e+01 0.00000000e+00] [-4.05348635e-08 -7.58690592e-07 1.40777271e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:18 -1132.908269* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841731 Iterations: 111 Function evaluations: 269 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:19 -1132.908269* 0.0009 FIRE: 1 13:58:19 -1132.908269* 0.0008 FIRE: 2 13:58:19 -1132.908270* 0.0006 FIRE: 3 13:58:19 -1132.908271* 0.0004 FIRE: 4 13:58:19 -1132.908271* 0.0004 FIRE: 5 13:58:19 -1132.908271* 0.0004 FIRE: 6 13:58:19 -1132.908271* 0.0003 FIRE: 7 13:58:19 -1132.908271* 0.0004 FIRE: 8 13:58:19 -1132.908271* 0.0004 FIRE: 9 13:58:19 -1132.908271* 0.0003 FIRE: 10 13:58:19 -1132.908271* 0.0003 FIRE: 11 13:58:19 -1132.908271* 0.0003 FIRE: 12 13:58:19 -1132.908271* 0.0002 FIRE: 13 13:58:19 -1132.908271* 0.0002 FIRE: 14 13:58:19 -1132.908272* 0.0001 FIRE: 15 13:58:19 -1132.908272* 0.0001 FIRE: 16 13:58:19 -1132.908272* 0.0001 FIRE: 17 13:58:19 -1132.908272* 0.0001 FIRE: 18 13:58:19 -1132.908272* 0.0001 FIRE: 19 13:58:19 -1132.908272* 0.0001 FIRE: 20 13:58:19 -1132.908272* 0.0001 Optimization terminated successfully. Current function value: 1.841729 Iterations: 157 Function evaluations: 395 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.8417287019474315 Vacancy Formation Energy (unrelaxed): 1.870969635799156 Unrelaxed Cell Volume: 2791.3092595351573 Relaxed Cell Volume: 2789.9576799785305 Relaxation Volume: 1.3515795566268025 Relaxed Cell Vector: [14.077728005359411, 3.378914070973528e-07, 14.07772686555038, -4.0889214482673564e-08, -7.665046485536846e-07, 14.07772743195088] Unrelaxed Cell Vector: [14.079999911785128, 0.0, 14.079999911785128, 0.0, 0.0, 14.079999911785128] Relaxed Cell: [[ 1.40777280e+01 0.00000000e+00 0.00000000e+00] [ 3.37891407e-07 1.40777269e+01 0.00000000e+00] [-4.08892145e-08 -7.66504649e-07 1.40777274e+01]] Unrelaxed Cell: [[14.07999991 0. 0. ] [ 0. 14.07999991 0. ] [ 0. 0. 14.07999991]] Supercell Size: 5 Unrelaxed Cell: [[17.59999989 0. 0. ] [ 0. 17.59999989 0. ] [ 0. 0. 17.59999989]] Unrelaxed Cell Vector: [17.59999988973141, 0.0, 17.59999988973141, 0.0, 0.0, 17.59999988973141] Unrelaxed Cell Energy: -2225.000000481651 Energy of Unrelaxed Cell With Vacancy: -2225.000000481651 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:20 -2218.679031* 0.1936 FIRE: 1 13:58:20 -2218.684070* 0.1715 FIRE: 2 13:58:20 -2218.691903* 0.1302 FIRE: 3 13:58:20 -2218.699234* 0.0753 FIRE: 4 13:58:20 -2218.703478* 0.0383 FIRE: 5 13:58:20 -2218.704276* 0.0375 FIRE: 6 13:58:20 -2218.704464* 0.0357 FIRE: 7 13:58:20 -2218.704813* 0.0333 FIRE: 8 13:58:20 -2218.705271* 0.0299 FIRE: 9 13:58:20 -2218.705776* 0.0256 FIRE: 10 13:58:21 -2218.706258* 0.0205 FIRE: 11 13:58:21 -2218.706661* 0.0150 FIRE: 12 13:58:21 -2218.706948* 0.0102 FIRE: 13 13:58:21 -2218.707128* 0.0121 FIRE: 14 13:58:21 -2218.707212* 0.0193 FIRE: 15 13:58:21 -2218.707256* 0.0243 FIRE: 16 13:58:21 -2218.707272* 0.0239 FIRE: 17 13:58:21 -2218.707303* 0.0232 FIRE: 18 13:58:21 -2218.707347* 0.0220 FIRE: 19 13:58:21 -2218.707401* 0.0206 FIRE: 20 13:58:21 -2218.707461* 0.0188 FIRE: 21 13:58:21 -2218.707525* 0.0168 FIRE: 22 13:58:21 -2218.707587* 0.0145 FIRE: 23 13:58:21 -2218.707652* 0.0117 FIRE: 24 13:58:21 -2218.707713* 0.0086 FIRE: 25 13:58:21 -2218.707765* 0.0050 FIRE: 26 13:58:21 -2218.707804* 0.0049 FIRE: 27 13:58:21 -2218.707834* 0.0063 FIRE: 28 13:58:21 -2218.707860* 0.0072 FIRE: 29 13:58:21 -2218.707893* 0.0073 FIRE: 30 13:58:21 -2218.707940* 0.0080 FIRE: 31 13:58:21 -2218.708000* 0.0073 FIRE: 32 13:58:21 -2218.708058* 0.0050 FIRE: 33 13:58:21 -2218.708090* 0.0017 FIRE: 34 13:58:21 -2218.708084* 0.0038 FIRE: 35 13:58:21 -2218.708087* 0.0036 FIRE: 36 13:58:21 -2218.708091* 0.0033 FIRE: 37 13:58:21 -2218.708096* 0.0028 FIRE: 38 13:58:21 -2218.708102* 0.0022 FIRE: 39 13:58:21 -2218.708107* 0.0015 FIRE: 40 13:58:21 -2218.708110* 0.0009 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841702 Iterations: 357 Function evaluations: 652 Current VFE: 1.8417020679867164 Energy of Supercell: -2225.000000481651 Unrelaxed Cell Volume: 5451.775897529603 Current Relaxed Cell Volume: 5450.4238300232355 Current Relaxation Volume: 1.352067506367348 Current Cell: [[ 1.75985441e+01 0.00000000e+00 0.00000000e+00] [ 6.26561128e-07 1.75985447e+01 0.00000000e+00] [-1.14169524e-06 -9.37036312e-07 1.75985457e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:25 -2218.708298* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841702 Iterations: 116 Function evaluations: 274 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:26 -2218.708298* 0.0009 FIRE: 1 13:58:26 -2218.708299* 0.0008 FIRE: 2 13:58:26 -2218.708300* 0.0006 FIRE: 3 13:58:26 -2218.708302* 0.0004 FIRE: 4 13:58:26 -2218.708304* 0.0004 FIRE: 5 13:58:26 -2218.708305* 0.0005 FIRE: 6 13:58:26 -2218.708306* 0.0005 FIRE: 7 13:58:26 -2218.708307* 0.0003 FIRE: 8 13:58:26 -2218.708307* 0.0002 FIRE: 9 13:58:26 -2218.708307* 0.0004 FIRE: 10 13:58:26 -2218.708307* 0.0004 FIRE: 11 13:58:26 -2218.708307* 0.0003 FIRE: 12 13:58:26 -2218.708307* 0.0003 FIRE: 13 13:58:26 -2218.708307* 0.0002 FIRE: 14 13:58:26 -2218.708308* 0.0002 FIRE: 15 13:58:26 -2218.708308* 0.0002 FIRE: 16 13:58:26 -2218.708308* 0.0002 FIRE: 17 13:58:26 -2218.708308* 0.0001 FIRE: 18 13:58:26 -2218.708308* 0.0001 FIRE: 19 13:58:26 -2218.708308* 0.0001 FIRE: 20 13:58:26 -2218.708308* 0.0001 Optimization terminated successfully. Current function value: 1.841693 Iterations: 166 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.8416926352647351 Vacancy Formation Energy (unrelaxed): 1.8709696358205292 Unrelaxed Cell Volume: 5451.775897529603 Relaxed Cell Volume: 5450.4238300232355 Relaxation Volume: 1.352067506367348 Relaxed Cell Vector: [17.598545950626196, 6.323513405794766e-07, 17.598545879233086, -1.168700762399246e-06, -9.291224198809595e-07, 17.598545051661823] Unrelaxed Cell Vector: [17.59999988973141, 0.0, 17.59999988973141, 0.0, 0.0, 17.59999988973141] Relaxed Cell: [[ 1.75985460e+01 0.00000000e+00 0.00000000e+00] [ 6.32351341e-07 1.75985459e+01 0.00000000e+00] [-1.16870076e-06 -9.29122420e-07 1.75985451e+01]] Unrelaxed Cell: [[17.59999989 0. 0. ] [ 0. 17.59999989 0. ] [ 0. 0. 17.59999989]] Supercell Size: 6 Unrelaxed Cell: [[21.11999987 0. 0. ] [ 0. 21.11999987 0. ] [ 0. 0. 21.11999987]] Unrelaxed Cell Vector: [21.11999986767769, 0.0, 21.11999986767769, 0.0, 0.0, 21.11999986767769] Unrelaxed Cell Energy: -3844.80000083768 Energy of Unrelaxed Cell With Vacancy: -3844.80000083768 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:29 -3838.479031* 0.1936 FIRE: 1 13:58:29 -3838.484070* 0.1715 FIRE: 2 13:58:29 -3838.491904* 0.1302 FIRE: 3 13:58:29 -3838.499234* 0.0753 FIRE: 4 13:58:29 -3838.503478* 0.0383 FIRE: 5 13:58:29 -3838.504276* 0.0375 FIRE: 6 13:58:29 -3838.504464* 0.0357 FIRE: 7 13:58:29 -3838.504813* 0.0333 FIRE: 8 13:58:29 -3838.505272* 0.0299 FIRE: 9 13:58:29 -3838.505776* 0.0256 FIRE: 10 13:58:29 -3838.506259* 0.0205 FIRE: 11 13:58:29 -3838.506661* 0.0150 FIRE: 12 13:58:29 -3838.506948* 0.0102 FIRE: 13 13:58:29 -3838.507129* 0.0121 FIRE: 14 13:58:29 -3838.507213* 0.0193 FIRE: 15 13:58:29 -3838.507257* 0.0243 FIRE: 16 13:58:29 -3838.507273* 0.0239 FIRE: 17 13:58:29 -3838.507304* 0.0232 FIRE: 18 13:58:29 -3838.507348* 0.0220 FIRE: 19 13:58:29 -3838.507402* 0.0206 FIRE: 20 13:58:29 -3838.507463* 0.0188 FIRE: 21 13:58:29 -3838.507526* 0.0168 FIRE: 22 13:58:29 -3838.507588* 0.0145 FIRE: 23 13:58:29 -3838.507653* 0.0117 FIRE: 24 13:58:29 -3838.507714* 0.0086 FIRE: 25 13:58:29 -3838.507766* 0.0050 FIRE: 26 13:58:29 -3838.507806* 0.0049 FIRE: 27 13:58:29 -3838.507836* 0.0063 FIRE: 28 13:58:29 -3838.507863* 0.0072 FIRE: 29 13:58:29 -3838.507899* 0.0074 FIRE: 30 13:58:29 -3838.507951* 0.0081 FIRE: 31 13:58:29 -3838.508018* 0.0074 FIRE: 32 13:58:29 -3838.508085* 0.0051 FIRE: 33 13:58:29 -3838.508129* 0.0017 FIRE: 34 13:58:29 -3838.508137* 0.0038 FIRE: 35 13:58:29 -3838.508140* 0.0036 FIRE: 36 13:58:29 -3838.508145* 0.0033 FIRE: 37 13:58:29 -3838.508151* 0.0027 FIRE: 38 13:58:29 -3838.508157* 0.0021 FIRE: 39 13:58:29 -3838.508163* 0.0014 FIRE: 40 13:58:29 -3838.508168* 0.0008 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841724 Iterations: 320 Function evaluations: 592 Current VFE: 1.841723739329609 Energy of Supercell: -3844.80000083768 Unrelaxed Cell Volume: 9420.668750931161 Current Relaxed Cell Volume: 9419.318342582304 Current Relaxation Volume: 1.350408348856945 Current Cell: [[ 2.11189906e+01 0.00000000e+00 0.00000000e+00] [-6.96475489e-07 2.11189889e+01 0.00000000e+00] [ 1.19313016e-06 -2.06772730e-07 2.11189925e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:34 -3838.508277* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.841724 Iterations: 116 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:37 -3838.508277* 0.0008 FIRE: 1 13:58:37 -3838.508278* 0.0008 FIRE: 2 13:58:37 -3838.508281* 0.0007 FIRE: 3 13:58:37 -3838.508284* 0.0007 FIRE: 4 13:58:37 -3838.508288* 0.0006 FIRE: 5 13:58:37 -3838.508292* 0.0005 FIRE: 6 13:58:37 -3838.508295* 0.0005 FIRE: 7 13:58:37 -3838.508298* 0.0004 FIRE: 8 13:58:37 -3838.508301* 0.0003 FIRE: 9 13:58:37 -3838.508303* 0.0005 FIRE: 10 13:58:37 -3838.508304* 0.0006 FIRE: 11 13:58:37 -3838.508305* 0.0005 FIRE: 12 13:58:37 -3838.508305* 0.0003 FIRE: 13 13:58:37 -3838.508305* 0.0003 FIRE: 14 13:58:37 -3838.508305* 0.0003 FIRE: 15 13:58:37 -3838.508305* 0.0002 FIRE: 16 13:58:37 -3838.508306* 0.0002 FIRE: 17 13:58:37 -3838.508306* 0.0002 FIRE: 18 13:58:37 -3838.508306* 0.0001 FIRE: 19 13:58:37 -3838.508306* 0.0001 FIRE: 20 13:58:37 -3838.508306* 0.0001 Optimization terminated successfully. Current function value: 1.841694 Iterations: 189 Function evaluations: 444 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.8416944852901906 Vacancy Formation Energy (unrelaxed): 1.8709696358491783 Unrelaxed Cell Volume: 9420.668750931161 Relaxed Cell Volume: 9419.318342582304 Relaxation Volume: 1.350408348856945 Relaxed Cell Vector: [21.118989315703647, -7.007577284200723e-07, 21.118990410037778, 1.2184296413617435e-06, -2.0920389026194438e-07, 21.11899069051482] Unrelaxed Cell Vector: [21.11999986767769, 0.0, 21.11999986767769, 0.0, 0.0, 21.11999986767769] Relaxed Cell: [[ 2.11189893e+01 0.00000000e+00 0.00000000e+00] [-7.00757728e-07 2.11189904e+01 0.00000000e+00] [ 1.21842964e-06 -2.09203890e-07 2.11189907e+01]] Unrelaxed Cell: [[21.11999987 0. 0. ] [ 0. 21.11999987 0. ] [ 0. 0. 21.11999987]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.870969635799156, 1.8709696358205292, 1.8709696358491783] Formation Energy By Size: [1.8417287019474315, 1.8416926352647351, 1.8416944852901906] Relaxation Volume By Size: [1.3515795566268025, 1.352067506367348, 1.350408348856945] [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: [1.87096964 1.87096964] Fitting Results: (array([ 1.87096964e+00, -2.80302173e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.8417287 1.84169264] Fitting Results: (array([1.84165479, 0.00473006]), 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: [1.35157956 1.35206751] Fitting Results: (array([ 1.35257945, -0.06399341]), 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: [1.87096964 1.87096964] Fitting Results: (array([ 1.87096964e+00, -8.50030113e-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: [1.84169264 1.84169449] Fitting Results: (array([ 1.84169703e+00, -5.48908652e-04]), 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: [1.35206751 1.35040835] Fitting Results: (array([1.34812929, 0.4922775 ]), 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: [1.87096964 1.87096964 1.87096964] Fitting Results: (array([ 1.87096964e+00, -4.25177592e-09]), array([1.12593416e-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: [1.8417287 1.84169264 1.84169449] Fitting Results: (array([1.84167337, 0.00338763]), array([9.66651135e-11]), 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: [1.35157956 1.35206751 1.35040835] Fitting Results: (array([1.35062222, 0.07746514]), array([1.07335859e-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: [1.87096964 1.87096964 1.87096964] Fitting Results: (array([ 1.87096964e+00, -3.32098834e-08, 1.00532376e-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: [1.8417287 1.84169264 1.84169449] Fitting Results: (array([ 1.84173115, -0.0234441 , 0.09315032]), 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: [1.35157956 1.35206751 1.35040835] Fitting Results: (array([ 1.34453379, 2.9048576 , -9.81571337]), 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: [1.87096964 1.87096964 1.87096964] Fitting Results: (array([ 1.87096964e+00, -1.95360217e-08, 1.94329705e-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: [1.8417287 1.84169264 1.84169449] Fitting Results: (array([ 1.84172121, -0.0107743 , 0.18006014]), 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: [1.35157956 1.35206751 1.35040835] Fitting Results: (array([ 1.34558091, 1.56977818, -18.97383468]), 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: [1.87096964 1.87096964 1.87096964] Fitting Results: (array([ 1.87096964e+00, -1.50443963e-08, 5.18156042e-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: [1.8417287 1.84169264 1.84169449] Fitting Results: (array([ 1.84171481, -0.0066125 , 0.48010801]), 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: [1.35157956 1.35206751 1.35040835] Fitting Results: (array([ 1.34625553, 1.13122784, -50.59137555]), 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: [[1.8709696358429524, 1.8709696358885315], [1.8709696358629986], [1.8709696359253576], [1.8709696359146328], [1.8709696359077224]] Formation Energy Fits By Size: [[1.8416547948107578, 1.8416970265339492], [1.841673368787799], [1.8417311475288443], [1.8417212104351737], [1.8417148083121329]] Relaxation Volume Fits By Size: [[1.3525794536361162, 1.348129286342655], [1.3506222210418828], [1.3445337869399914], [1.3455809080589667], [1.3462555316927765]] [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" 1.8709696358885315 "source-unit" "eV" "source-std-uncert-value" 2.9254039418470242e-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" 3.519999977946282 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999977946282 "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" 4.450000000961476 "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" 3.519999977946282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999977946282 "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" 1.8416970265339492 "source-unit" "eV" "source-std-uncert-value" 4.4944867503712124e-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" 3.519999977946282 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999977946282 "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" 4.450000000961476 "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" 3.519999977946282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999977946282 "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" 1.348129286342655 "source-unit" "angstrom^3" "source-std-uncert-value" 0.003664761458239216 } "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" 3.519999977946282 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999977946282 "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" ] } } ]