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: Zn hcp Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 [2.700186157759486, 4.398343196836111] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.50093079 0. 0. ] [-6.75046539 11.69214904 0. ] [ 0. 0. 21.99171598]] Unrelaxed Cell Vector: [13.50093078879743, -6.750465394398715, 11.692149037834053, 0.0, 0.0, 21.99171598418055] Unrelaxed Cell Energy: -332.468555088092 Energy of Unrelaxed Cell With Vacancy: -332.468555088092 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:34:54 -330.861926* 0.1735 FIRE: 1 16:34:54 -330.865958* 0.1456 FIRE: 2 16:34:54 -330.871688* 0.0952 FIRE: 3 16:34:54 -330.876011* 0.0319 FIRE: 4 16:34:54 -330.877171* 0.0302 FIRE: 5 16:34:54 -330.877275* 0.0283 FIRE: 6 16:34:54 -330.877463* 0.0246 FIRE: 7 16:34:54 -330.877702* 0.0212 FIRE: 8 16:34:54 -330.877948* 0.0169 FIRE: 9 16:34:54 -330.878161* 0.0120 FIRE: 10 16:34:54 -330.878312* 0.0078 FIRE: 11 16:34:54 -330.878394* 0.0096 FIRE: 12 16:34:54 -330.878424* 0.0156 FIRE: 13 16:34:54 -330.878428* 0.0154 FIRE: 14 16:34:54 -330.878437* 0.0150 FIRE: 15 16:34:54 -330.878448* 0.0144 FIRE: 16 16:34:54 -330.878463* 0.0136 FIRE: 17 16:34:54 -330.878481* 0.0126 FIRE: 18 16:34:54 -330.878500* 0.0115 FIRE: 19 16:34:54 -330.878520* 0.0102 FIRE: 20 16:34:54 -330.878541* 0.0087 FIRE: 21 16:34:54 -330.878565* 0.0070 FIRE: 22 16:34:54 -330.878588* 0.0051 FIRE: 23 16:34:54 -330.878612* 0.0041 FIRE: 24 16:34:54 -330.878634* 0.0045 FIRE: 25 16:34:54 -330.878656* 0.0050 FIRE: 26 16:34:54 -330.878680* 0.0052 FIRE: 27 16:34:54 -330.878708* 0.0049 FIRE: 28 16:34:54 -330.878738* 0.0049 FIRE: 29 16:34:54 -330.878767* 0.0040 FIRE: 30 16:34:54 -330.878788* 0.0021 FIRE: 31 16:34:54 -330.878795* 0.0024 FIRE: 32 16:34:54 -330.878795* 0.0023 FIRE: 33 16:34:54 -330.878796* 0.0021 FIRE: 34 16:34:54 -330.878797* 0.0018 FIRE: 35 16:34:54 -330.878798* 0.0015 FIRE: 36 16:34:54 -330.878799* 0.0011 FIRE: 37 16:34:54 -330.878800* 0.0008 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258754 Iterations: 440 Function evaluations: 778 Current VFE: 0.2587541342912232 Energy of Supercell: -332.468555088092 Unrelaxed Cell Volume: 3471.5000160594523 Current Relaxed Cell Volume: 3469.3630470697826 Current Relaxation Volume: 2.13696898966964 Current Cell: [[ 1.34981014e+01 0.00000000e+00 0.00000000e+00] [-6.74905081e+00 1.16896988e+01 0.00000000e+00] [-5.46036971e-08 5.58480989e-07 2.19873932e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:00 -330.879927* 0.0018 FIRE: 1 16:35:00 -330.879927* 0.0014 FIRE: 2 16:35:00 -330.879928* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258753 Iterations: 171 Function evaluations: 362 Current VFE: 0.2587530901184323 Energy of Supercell: -332.468555088092 Unrelaxed Cell Volume: 3471.5000160594523 Current Relaxed Cell Volume: 3469.3622282788892 Current Relaxation Volume: 2.1377877805630305 Current Cell: [[ 1.34981006e+01 0.00000000e+00 0.00000000e+00] [-6.74905029e+00 1.16896980e+01 0.00000000e+00] [-5.48456700e-08 5.67018695e-07 2.19873907e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:02 -330.879928* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258753 Iterations: 157 Function evaluations: 343 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:05 -330.879928* 0.0009 FIRE: 1 16:35:05 -330.879928* 0.0008 FIRE: 2 16:35:05 -330.879928* 0.0005 FIRE: 3 16:35:05 -330.879928* 0.0002 FIRE: 4 16:35:05 -330.879928* 0.0003 FIRE: 5 16:35:05 -330.879929* 0.0004 FIRE: 6 16:35:05 -330.879929* 0.0004 FIRE: 7 16:35:05 -330.879929* 0.0003 FIRE: 8 16:35:05 -330.879929* 0.0002 FIRE: 9 16:35:05 -330.879929* 0.0002 FIRE: 10 16:35:05 -330.879929* 0.0002 FIRE: 11 16:35:05 -330.879929* 0.0002 FIRE: 12 16:35:05 -330.879929* 0.0002 FIRE: 13 16:35:05 -330.879929* 0.0001 FIRE: 14 16:35:05 -330.879929* 0.0001 FIRE: 15 16:35:05 -330.879929* 0.0001 FIRE: 16 16:35:05 -330.879929* 0.0000 FIRE: 17 16:35:05 -330.879929* 0.0000 FIRE: 18 16:35:05 -330.879929* 0.0000 FIRE: 19 16:35:05 -330.879929* 0.0000 FIRE: 20 16:35:05 -330.879929* 0.0000 Optimization terminated successfully. Current function value: 0.258752 Iterations: 190 Function evaluations: 449 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.25875216231935383 Vacancy Formation Energy (unrelaxed): 0.27675439882153796 Unrelaxed Cell Volume: 3471.5000160594523 Relaxed Cell Volume: 3469.3622282788892 Relaxation Volume: 2.1377877805630305 Relaxed Cell Vector: [13.498100018627209, -6.7490500523275605, 11.689697452625921, -5.4676714054479944e-08, 5.814805661539208e-07, 21.987386698441263] Unrelaxed Cell Vector: [13.50093078879743, -6.750465394398715, 11.692149037834053, 0.0, 0.0, 21.99171598418055] Relaxed Cell: [[ 1.34981000e+01 0.00000000e+00 0.00000000e+00] [-6.74905005e+00 1.16896975e+01 0.00000000e+00] [-5.46767141e-08 5.81480566e-07 2.19873867e+01]] Unrelaxed Cell: [[13.50093079 0. 0. ] [-6.75046539 11.69214904 0. ] [ 0. 0. 21.99171598]] Supercell Size: 6 Unrelaxed Cell: [[16.20111695 0. 0. ] [-8.10055847 14.03057885 0. ] [ 0. 0. 26.39005918]] Unrelaxed Cell Vector: [16.201116946556915, -8.100558473278458, 14.030578845400862, 0.0, 0.0, 26.390059181016664] Unrelaxed Cell Energy: -574.5056631922234 Energy of Unrelaxed Cell With Vacancy: -574.5056631922234 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:35:15 -572.899035* 0.1735 FIRE: 1 16:35:15 -572.903066* 0.1456 FIRE: 2 16:35:15 -572.908797* 0.0952 FIRE: 3 16:35:15 -572.913124* 0.0319 FIRE: 4 16:35:15 -572.914323* 0.0302 FIRE: 5 16:35:15 -572.914436* 0.0283 FIRE: 6 16:35:15 -572.914642* 0.0250 FIRE: 7 16:35:15 -572.914908* 0.0217 FIRE: 8 16:35:15 -572.915190* 0.0176 FIRE: 9 16:35:15 -572.915446* 0.0134 FIRE: 10 16:35:15 -572.915644* 0.0089 FIRE: 11 16:35:15 -572.915772* 0.0097 FIRE: 12 16:35:15 -572.915845* 0.0158 FIRE: 13 16:35:15 -572.915882* 0.0197 FIRE: 14 16:35:15 -572.915889* 0.0194 FIRE: 15 16:35:16 -572.915902* 0.0187 FIRE: 16 16:35:16 -572.915921* 0.0177 FIRE: 17 16:35:16 -572.915944* 0.0164 FIRE: 18 16:35:16 -572.915970* 0.0149 FIRE: 19 16:35:16 -572.915997* 0.0131 FIRE: 20 16:35:16 -572.916024* 0.0111 FIRE: 21 16:35:16 -572.916052* 0.0087 FIRE: 22 16:35:16 -572.916078* 0.0060 FIRE: 23 16:35:16 -572.916101* 0.0031 FIRE: 24 16:35:16 -572.916118* 0.0038 FIRE: 25 16:35:16 -572.916132* 0.0047 FIRE: 26 16:35:16 -572.916145* 0.0054 FIRE: 27 16:35:16 -572.916161* 0.0069 FIRE: 28 16:35:16 -572.916184* 0.0072 FIRE: 29 16:35:16 -572.916213* 0.0063 FIRE: 30 16:35:16 -572.916242* 0.0045 FIRE: 31 16:35:16 -572.916262* 0.0020 FIRE: 32 16:35:16 -572.916267* 0.0030 FIRE: 33 16:35:16 -572.916268* 0.0028 FIRE: 34 16:35:16 -572.916270* 0.0026 FIRE: 35 16:35:16 -572.916273* 0.0023 FIRE: 36 16:35:16 -572.916276* 0.0019 FIRE: 37 16:35:17 -572.916278* 0.0015 FIRE: 38 16:35:17 -572.916280* 0.0010 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258855 Iterations: 541 Function evaluations: 923 Current VFE: 0.25885466642762367 Energy of Supercell: -574.5056631922234 Unrelaxed Cell Volume: 5998.752027750728 Current Relaxed Cell Volume: 5996.614779376626 Current Relaxation Volume: 2.1372483741024553 Current Cell: [[ 1.61991489e+01 0.00000000e+00 0.00000000e+00] [-8.09957472e+00 1.40288742e+01 0.00000000e+00] [-6.11929574e-08 8.05973748e-08 2.63870678e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:28 -572.916934* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258855 Iterations: 165 Function evaluations: 346 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:39 -572.916934* 0.0010 FIRE: 1 16:36:39 -572.916935* 0.0008 FIRE: 2 16:36:39 -572.916936* 0.0006 FIRE: 3 16:36:39 -572.916937* 0.0004 FIRE: 4 16:36:39 -572.916939* 0.0006 FIRE: 5 16:36:39 -572.916939* 0.0007 FIRE: 6 16:36:39 -572.916940* 0.0006 FIRE: 7 16:36:39 -572.916940* 0.0003 FIRE: 8 16:36:39 -572.916941* 0.0003 FIRE: 9 16:36:39 -572.916941* 0.0003 FIRE: 10 16:36:39 -572.916941* 0.0003 FIRE: 11 16:36:39 -572.916941* 0.0003 FIRE: 12 16:36:39 -572.916941* 0.0002 FIRE: 13 16:36:39 -572.916941* 0.0002 FIRE: 14 16:36:40 -572.916941* 0.0002 FIRE: 15 16:36:40 -572.916941* 0.0002 FIRE: 16 16:36:40 -572.916941* 0.0001 FIRE: 17 16:36:40 -572.916941* 0.0001 FIRE: 18 16:36:40 -572.916941* 0.0001 FIRE: 19 16:36:40 -572.916941* 0.0001 FIRE: 20 16:36:40 -572.916941* 0.0001 Optimization terminated successfully. Current function value: 0.258848 Iterations: 224 Function evaluations: 490 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.25884762292128016 Vacancy Formation Energy (unrelaxed): 0.2767543988214811 Unrelaxed Cell Volume: 5998.752027750728 Relaxed Cell Volume: 5996.614779376626 Relaxation Volume: 2.1372483741024553 Relaxed Cell Vector: [16.19914908999987, -8.099574650138543, 14.028874631674977, -6.253648580305493e-08, 8.054911087580945e-08, 26.38706537330578] Unrelaxed Cell Vector: [16.201116946556915, -8.100558473278458, 14.030578845400862, 0.0, 0.0, 26.390059181016664] Relaxed Cell: [[ 1.61991491e+01 0.00000000e+00 0.00000000e+00] [-8.09957465e+00 1.40288746e+01 0.00000000e+00] [-6.25364858e-08 8.05491109e-08 2.63870654e+01]] Unrelaxed Cell: [[16.20111695 0. 0. ] [-8.10055847 14.03057885 0. ] [ 0. 0. 26.39005918]] Supercell Size: 7 Unrelaxed Cell: [[18.9013031 0. 0. ] [-9.45065155 16.36900865 0. ] [ 0. 0. 30.78840238]] Unrelaxed Cell Vector: [18.9013031043164, -9.4506515521582, 16.369008652967672, 0.0, 0.0, 30.788402377852776] Unrelaxed Cell Energy: -912.2937151616917 Energy of Unrelaxed Cell With Vacancy: -912.2937151616917 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:36:48 -910.687087* 0.1735 FIRE: 1 16:36:48 -910.691118* 0.1456 FIRE: 2 16:36:48 -910.696849* 0.0952 FIRE: 3 16:36:48 -910.701176* 0.0319 FIRE: 4 16:36:48 -910.702377* 0.0302 FIRE: 5 16:36:48 -910.702491* 0.0283 FIRE: 6 16:36:48 -910.702700* 0.0250 FIRE: 7 16:36:48 -910.702969* 0.0218 FIRE: 8 16:36:48 -910.703258* 0.0178 FIRE: 9 16:36:48 -910.703524* 0.0136 FIRE: 10 16:36:48 -910.703739* 0.0093 FIRE: 11 16:36:48 -910.703889* 0.0096 FIRE: 12 16:36:48 -910.703992* 0.0158 FIRE: 13 16:36:48 -910.704065* 0.0198 FIRE: 14 16:36:48 -910.704135* 0.0208 FIRE: 15 16:36:48 -910.704218* 0.0182 FIRE: 16 16:36:48 -910.704299* 0.0116 FIRE: 17 16:36:48 -910.704333* 0.0057 FIRE: 18 16:36:48 -910.704339* 0.0056 FIRE: 19 16:36:48 -910.704349* 0.0053 FIRE: 20 16:36:48 -910.704364* 0.0049 FIRE: 21 16:36:48 -910.704381* 0.0044 FIRE: 22 16:36:48 -910.704400* 0.0037 FIRE: 23 16:36:48 -910.704419* 0.0031 FIRE: 24 16:36:48 -910.704436* 0.0027 FIRE: 25 16:36:48 -910.704452* 0.0024 FIRE: 26 16:36:48 -910.704467* 0.0020 FIRE: 27 16:36:48 -910.704479* 0.0024 FIRE: 28 16:36:48 -910.704489* 0.0027 FIRE: 29 16:36:48 -910.704497* 0.0025 FIRE: 30 16:36:48 -910.704503* 0.0019 FIRE: 31 16:36:48 -910.704508* 0.0017 FIRE: 32 16:36:48 -910.704511* 0.0020 FIRE: 33 16:36:48 -910.704511* 0.0020 FIRE: 34 16:36:48 -910.704513* 0.0019 FIRE: 35 16:36:48 -910.704515* 0.0018 FIRE: 36 16:36:48 -910.704517* 0.0016 FIRE: 37 16:36:48 -910.704520* 0.0015 FIRE: 38 16:36:48 -910.704522* 0.0014 FIRE: 39 16:36:48 -910.704525* 0.0012 FIRE: 40 16:36:48 -910.704527* 0.0011 FIRE: 41 16:36:48 -910.704529* 0.0008 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258901 Iterations: 508 Function evaluations: 875 Current VFE: 0.258900565535896 Energy of Supercell: -912.2937151616917 Unrelaxed Cell Volume: 9525.79604406713 Current Relaxed Cell Volume: 9523.662233094738 Current Relaxation Volume: 2.1338109723928937 Current Cell: [[ 1.88998580e+01 0.00000000e+00 0.00000000e+00] [-9.44992902e+00 1.63677572e+01 0.00000000e+00] [-2.05816317e-07 -3.06128334e-07 3.07862130e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:18 -910.704940* 0.0014 FIRE: 1 16:37:18 -910.704941* 0.0012 FIRE: 2 16:37:18 -910.704942* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258899 Iterations: 159 Function evaluations: 343 Current VFE: 0.25889871711683554 Energy of Supercell: -912.2937151616917 Unrelaxed Cell Volume: 9525.79604406713 Current Relaxed Cell Volume: 9523.661645245618 Current Relaxation Volume: 2.13439882151215 Current Cell: [[ 1.88998577e+01 0.00000000e+00 0.00000000e+00] [-9.44992914e+00 1.63677571e+01 0.00000000e+00] [-2.11807872e-07 -3.14453915e-07 3.07862117e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:27 -910.704942* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258899 Iterations: 169 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:37:33 -910.704942* 0.0009 FIRE: 1 16:37:33 -910.704943* 0.0008 FIRE: 2 16:37:33 -910.704943* 0.0007 FIRE: 3 16:37:33 -910.704945* 0.0005 FIRE: 4 16:37:33 -910.704946* 0.0004 FIRE: 5 16:37:33 -910.704947* 0.0003 FIRE: 6 16:37:33 -910.704948* 0.0002 FIRE: 7 16:37:33 -910.704948* 0.0002 FIRE: 8 16:37:33 -910.704949* 0.0003 FIRE: 9 16:37:33 -910.704949* 0.0003 FIRE: 10 16:37:33 -910.704950* 0.0002 FIRE: 11 16:37:33 -910.704950* 0.0002 FIRE: 12 16:37:33 -910.704950* 0.0001 FIRE: 13 16:37:33 -910.704950* 0.0001 FIRE: 14 16:37:33 -910.704950* 0.0001 FIRE: 15 16:37:33 -910.704950* 0.0001 FIRE: 16 16:37:33 -910.704950* 0.0001 FIRE: 17 16:37:33 -910.704950* 0.0001 FIRE: 18 16:37:33 -910.704950* 0.0001 FIRE: 19 16:37:33 -910.704950* 0.0001 FIRE: 20 16:37:33 -910.704950* 0.0001 Optimization terminated successfully. Current function value: 0.258891 Iterations: 209 Function evaluations: 470 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.2588906843093355 Vacancy Formation Energy (unrelaxed): 0.27675439882136743 Unrelaxed Cell Volume: 9525.79604406713 Relaxed Cell Volume: 9523.661645245618 Relaxation Volume: 2.13439882151215 Relaxed Cell Vector: [18.899856493864277, -9.449928383146215, 16.36775567785149, -2.1929281783444517e-07, -3.2438338915032326e-07, 30.78620709532489] Unrelaxed Cell Vector: [18.9013031043164, -9.4506515521582, 16.369008652967672, 0.0, 0.0, 30.788402377852776] Relaxed Cell: [[ 1.88998565e+01 0.00000000e+00 0.00000000e+00] [-9.44992838e+00 1.63677557e+01 0.00000000e+00] [-2.19292818e-07 -3.24383389e-07 3.07862071e+01]] Unrelaxed Cell: [[18.9013031 0. 0. ] [-9.45065155 16.36900865 0. ] [ 0. 0. 30.78840238]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.27675439882153796, 0.2767543988214811, 0.27675439882136743] Formation Energy By Size: [0.25875216231935383, 0.25884762292128016, 0.2588906843093355] Relaxation Volume By Size: [2.1377877805630305, 2.1372483741024553, 2.13439882151215] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.2767544 0.2767544] Fitting Results: (array([2.76754399e-01, 1.68638280e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.25875216 0.25884762] Fitting Results: (array([ 0.25897875, -0.02832348]), 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: [2.13778778 2.13724837] Fitting Results: (array([2.13650743, 0.16004368]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.2767544 0.2767544] Fitting Results: (array([2.76754399e-01, 6.63144153e-11]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.25884762 0.25889068] Fitting Results: (array([ 0.25896392, -0.02512073]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.13724837 2.13439882] Fitting Results: (array([2.12955234, 1.66234372]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.2767544 0.2767544 0.2767544] Fitting Results: (array([2.76754399e-01, 3.12327659e-11]), array([2.03197544e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.25875216 0.25884762 0.25889068] Fitting Results: (array([ 0.2589721 , -0.02739383]), array([8.52752125e-12]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.13778778 2.13724837 2.13439882] Fitting Results: (array([2.13338948, 0.59610728]), array([1.87624739e-06]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.2767544 0.2767544 0.2767544] Fitting Results: (array([ 2.76754399e-01, 3.31477249e-10, -1.27994640e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.25875216 0.25884762 0.25889068] Fitting Results: (array([ 0.25894838, -0.00794349, -0.08291707]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [2.13778778 2.13724837 2.13439882] Fitting Results: (array([ 2.12226071, 9.71959436, -38.89355199]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.2767544 0.2767544 0.2767544] Fitting Results: (array([ 2.76754399e-01, 1.87278339e-10, -3.00052253e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.25875216 0.25884762 0.25889068] Fitting Results: (array([ 0.25895264, -0.01728494, -0.19437888]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [2.13778778 2.13724837 2.13439882] Fitting Results: (array([ 2.12426151, 5.33784228, -91.17645784]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.2767544 0.2767544 0.2767544] Fitting Results: (array([ 2.76754399e-01, 1.39685404e-10, -9.72340768e-09]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.25875216 0.25884762 0.25889068] Fitting Results: (array([ 0.25895542, -0.02036809, -0.62989864]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [2.13778778 2.13724837 2.13439882] Fitting Results: (array([ 2.12556433, 3.89164238, -295.46382743]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[0.276754398821403, 0.2767543988211741], [0.27675439882130043], [0.2767543988209341], [0.27675439882099995], [0.2767543988210429]] Formation Energy Fits By Size: [[0.25897875012172855, 0.2589639225756343], [0.2589721029688188], [0.2589483775676324], [0.25895264306856774], [0.25895542054232357]] Relaxation Volume Fits By Size: [[2.1365074311621046, 2.129552338366434], [2.133389479950213], [2.122260708822585], [2.1242615088630648], [2.125564326442311]] [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" 0.2767543988211741 "source-unit" "eV" "source-std-uncert-value" 8.032807500057974e-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" [ "hcp" ] } "host-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "host-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "host-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3298742203523386 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.2589639225756343 "source-unit" "eV" "source-std-uncert-value" 1.7497807580139367e-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" [ "hcp" ] } "host-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "host-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "host-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.3298742203523386 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 2.129552338366434 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007834673066808436 } "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" [ "hcp" ] } "host-a" { "source-value" 2.700186157759486 "source-unit" "angstrom" } "host-b" { "source-value" 2.7001861577594855 "source-unit" "angstrom" } "host-c" { "source-value" 4.398343196836111 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zn" ] } } ]