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: Mo bcc EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002 [3.147199973464012] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.73599987 0. 0. ] [ 0. 15.73599987 0. ] [ 0. 0. 15.73599987]] Unrelaxed Cell Vector: [15.73599986732006, 0.0, 15.73599986732006, 0.0, 0.0, 15.73599986732006] Unrelaxed Cell Energy: -1705.0000198824357 Energy of Unrelaxed Cell With Vacancy: -1705.0000198824357 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:08 -1695.095221* 0.4277 FIRE: 1 13:40:08 -1695.118829* 0.3841 FIRE: 2 13:40:08 -1695.157023* 0.2909 FIRE: 3 13:40:08 -1695.193550* 0.1803 FIRE: 4 13:40:08 -1695.211893* 0.0931 FIRE: 5 13:40:08 -1695.210215* 0.1300 FIRE: 6 13:40:08 -1695.210886* 0.1247 FIRE: 7 13:40:08 -1695.212104* 0.1143 FIRE: 8 13:40:08 -1695.213648* 0.0992 FIRE: 9 13:40:08 -1695.215241* 0.0801 FIRE: 10 13:40:08 -1695.216614* 0.0578 FIRE: 11 13:40:08 -1695.217561* 0.0333 FIRE: 12 13:40:08 -1695.217997* 0.0215 FIRE: 13 13:40:08 -1695.217984* 0.0306 FIRE: 14 13:40:08 -1695.218001* 0.0299 FIRE: 15 13:40:08 -1695.218033* 0.0286 FIRE: 16 13:40:08 -1695.218079* 0.0266 FIRE: 17 13:40:08 -1695.218134* 0.0240 FIRE: 18 13:40:08 -1695.218195* 0.0209 FIRE: 19 13:40:08 -1695.218257* 0.0175 FIRE: 20 13:40:08 -1695.218315* 0.0147 FIRE: 21 13:40:08 -1695.218371* 0.0114 FIRE: 22 13:40:08 -1695.218417* 0.0075 FIRE: 23 13:40:08 -1695.218443* 0.0041 FIRE: 24 13:40:08 -1695.218444* 0.0067 FIRE: 25 13:40:08 -1695.218444* 0.0067 FIRE: 26 13:40:08 -1695.218445* 0.0065 FIRE: 27 13:40:09 -1695.218446* 0.0063 FIRE: 28 13:40:09 -1695.218447* 0.0059 FIRE: 29 13:40:09 -1695.218448* 0.0055 FIRE: 30 13:40:09 -1695.218450* 0.0051 FIRE: 31 13:40:09 -1695.218451* 0.0046 FIRE: 32 13:40:09 -1695.218453* 0.0039 FIRE: 33 13:40:09 -1695.218455* 0.0032 FIRE: 34 13:40:09 -1695.218457* 0.0026 FIRE: 35 13:40:09 -1695.218458* 0.0020 FIRE: 36 13:40:09 -1695.218460* 0.0014 FIRE: 37 13:40:09 -1695.218460* 0.0011 FIRE: 38 13:40:09 -1695.218461* 0.0022 FIRE: 39 13:40:09 -1695.218461* 0.0021 FIRE: 40 13:40:09 -1695.218461* 0.0021 FIRE: 41 13:40:09 -1695.218461* 0.0020 FIRE: 42 13:40:09 -1695.218461* 0.0019 FIRE: 43 13:40:09 -1695.218461* 0.0018 FIRE: 44 13:40:09 -1695.218461* 0.0017 FIRE: 45 13:40:09 -1695.218461* 0.0016 FIRE: 46 13:40:09 -1695.218461* 0.0014 FIRE: 47 13:40:09 -1695.218461* 0.0012 FIRE: 48 13:40:09 -1695.218462* 0.0009 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961027 Iterations: 289 Function evaluations: 547 Current VFE: 2.961026640593218 Energy of Supercell: -1705.0000198824357 Unrelaxed Cell Volume: 3896.574909692708 Current Relaxed Cell Volume: 3894.9995959220187 Current Relaxation Volume: 1.575313770689263 Current Cell: [[1.57338795e+01 0.00000000e+00 0.00000000e+00] [2.91712070e-05 1.57338787e+01 0.00000000e+00] [2.98395531e-05 2.95544578e-05 1.57338788e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:10 -1695.218993* 0.0023 FIRE: 1 13:40:10 -1695.218994* 0.0019 FIRE: 2 13:40:10 -1695.218994* 0.0013 FIRE: 3 13:40:10 -1695.218995* 0.0005 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961025 Iterations: 283 Function evaluations: 542 Current VFE: 2.961024791502041 Energy of Supercell: -1705.0000198824357 Unrelaxed Cell Volume: 3896.574909692708 Current Relaxed Cell Volume: 3894.9960317355085 Current Relaxation Volume: 1.5788779571994382 Current Cell: [[ 1.57338741e+01 0.00000000e+00 0.00000000e+00] [-7.01222338e-08 1.57338744e+01 0.00000000e+00] [ 2.59695512e-07 5.87078031e-08 1.57338740e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:11 -1695.218995* 0.0005 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.961025 Iterations: 104 Function evaluations: 260 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:12 -1695.218995* 0.0005 FIRE: 1 13:40:12 -1695.218995* 0.0005 FIRE: 2 13:40:12 -1695.218995* 0.0004 FIRE: 3 13:40:12 -1695.218995* 0.0003 FIRE: 4 13:40:12 -1695.218995* 0.0002 FIRE: 5 13:40:12 -1695.218995* 0.0001 FIRE: 6 13:40:12 -1695.218995* 0.0001 FIRE: 7 13:40:12 -1695.218995* 0.0001 FIRE: 8 13:40:12 -1695.218995* 0.0001 FIRE: 9 13:40:12 -1695.218995* 0.0001 FIRE: 10 13:40:12 -1695.218995* 0.0000 FIRE: 11 13:40:12 -1695.218995* 0.0000 FIRE: 12 13:40:12 -1695.218995* 0.0000 FIRE: 13 13:40:12 -1695.218995* 0.0000 FIRE: 14 13:40:12 -1695.218995* 0.0000 FIRE: 15 13:40:12 -1695.218995* 0.0000 FIRE: 16 13:40:12 -1695.218995* 0.0000 FIRE: 17 13:40:12 -1695.218995* 0.0000 FIRE: 18 13:40:12 -1695.218995* 0.0000 FIRE: 19 13:40:12 -1695.218995* 0.0000 FIRE: 20 13:40:12 -1695.218995* 0.0000 Optimization terminated successfully. Current function value: 2.961024 Iterations: 176 Function evaluations: 418 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.9610244451000653 Vacancy Formation Energy (unrelaxed): 3.0847988255095515 Unrelaxed Cell Volume: 3896.574909692708 Relaxed Cell Volume: 3894.9960317355085 Relaxation Volume: 1.5788779571994382 Relaxed Cell Vector: [15.733872664266077, -6.995929932077152e-08, 15.733873003371894, 2.6519444048369104e-07, 5.8760272874886275e-08, 15.733873139230404] Unrelaxed Cell Vector: [15.73599986732006, 0.0, 15.73599986732006, 0.0, 0.0, 15.73599986732006] Relaxed Cell: [[ 1.57338727e+01 0.00000000e+00 0.00000000e+00] [-6.99592993e-08 1.57338730e+01 0.00000000e+00] [ 2.65194440e-07 5.87602729e-08 1.57338731e+01]] Unrelaxed Cell: [[15.73599987 0. 0. ] [ 0. 15.73599987 0. ] [ 0. 0. 15.73599987]] Supercell Size: 6 Unrelaxed Cell: [[18.88319984 0. 0. ] [ 0. 18.88319984 0. ] [ 0. 0. 18.88319984]] Unrelaxed Cell Vector: [18.883199840784073, 0.0, 18.883199840784073, 0.0, 0.0, 18.883199840784073] Unrelaxed Cell Energy: -2946.240034357409 Energy of Unrelaxed Cell With Vacancy: -2946.240034357409 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:13 -2936.335235* 0.4277 FIRE: 1 13:40:13 -2936.358843* 0.3841 FIRE: 2 13:40:13 -2936.397039* 0.2909 FIRE: 3 13:40:13 -2936.433580* 0.1804 FIRE: 4 13:40:13 -2936.452023* 0.0999 FIRE: 5 13:40:13 -2936.450752* 0.1302 FIRE: 6 13:40:13 -2936.451464* 0.1248 FIRE: 7 13:40:13 -2936.452757* 0.1143 FIRE: 8 13:40:13 -2936.454397* 0.0992 FIRE: 9 13:40:13 -2936.456094* 0.0799 FIRE: 10 13:40:13 -2936.457558* 0.0575 FIRE: 11 13:40:13 -2936.458569* 0.0328 FIRE: 12 13:40:13 -2936.459031* 0.0184 FIRE: 13 13:40:13 -2936.459011* 0.0277 FIRE: 14 13:40:13 -2936.459029* 0.0271 FIRE: 15 13:40:13 -2936.459065* 0.0260 FIRE: 16 13:40:13 -2936.459115* 0.0243 FIRE: 17 13:40:13 -2936.459176* 0.0221 FIRE: 18 13:40:13 -2936.459245* 0.0195 FIRE: 19 13:40:13 -2936.459315* 0.0164 FIRE: 20 13:40:13 -2936.459383* 0.0136 FIRE: 21 13:40:13 -2936.459449* 0.0102 FIRE: 22 13:40:13 -2936.459506* 0.0063 FIRE: 23 13:40:13 -2936.459544* 0.0029 FIRE: 24 13:40:13 -2936.459555* 0.0056 FIRE: 25 13:40:13 -2936.459556* 0.0056 FIRE: 26 13:40:13 -2936.459556* 0.0055 FIRE: 27 13:40:13 -2936.459557* 0.0053 FIRE: 28 13:40:13 -2936.459559* 0.0051 FIRE: 29 13:40:13 -2936.459560* 0.0048 FIRE: 30 13:40:13 -2936.459562* 0.0045 FIRE: 31 13:40:13 -2936.459564* 0.0042 FIRE: 32 13:40:13 -2936.459567* 0.0038 FIRE: 33 13:40:13 -2936.459570* 0.0033 FIRE: 34 13:40:13 -2936.459573* 0.0027 FIRE: 35 13:40:13 -2936.459576* 0.0020 FIRE: 36 13:40:13 -2936.459580* 0.0015 FIRE: 37 13:40:13 -2936.459583* 0.0013 FIRE: 38 13:40:13 -2936.459587* 0.0014 FIRE: 39 13:40:13 -2936.459590* 0.0015 FIRE: 40 13:40:13 -2936.459593* 0.0016 FIRE: 41 13:40:13 -2936.459595* 0.0018 FIRE: 42 13:40:13 -2936.459597* 0.0017 FIRE: 43 13:40:13 -2936.459598* 0.0011 FIRE: 44 13:40:13 -2936.459598* 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960123 Iterations: 439 Function evaluations: 784 Current VFE: 2.9601234311498956 Energy of Supercell: -2946.240034357409 Unrelaxed Cell Volume: 6733.281443948993 Current Relaxed Cell Volume: 6731.689121400663 Current Relaxation Volume: 1.5923225483302303 Current Cell: [[ 1.88817108e+01 0.00000000e+00 0.00000000e+00] [ 4.16604772e-07 1.88817113e+01 0.00000000e+00] [-5.89193300e-07 5.30315862e-07 1.88817114e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:15 -2936.459911* 0.0016 FIRE: 1 13:40:15 -2936.459911* 0.0013 FIRE: 2 13:40:15 -2936.459912* 0.0008 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960122 Iterations: 132 Function evaluations: 320 Current VFE: 2.9601221360635463 Energy of Supercell: -2946.240034357409 Unrelaxed Cell Volume: 6733.281443948993 Current Relaxed Cell Volume: 6731.68773206925 Current Relaxation Volume: 1.5937118797428411 Current Cell: [[ 1.88817098e+01 0.00000000e+00 0.00000000e+00] [ 4.27423887e-07 1.88817096e+01 0.00000000e+00] [-6.09153079e-07 5.40249803e-07 1.88817103e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:16 -2936.459912* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.960122 Iterations: 115 Function evaluations: 280 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:17 -2936.459912* 0.0008 FIRE: 1 13:40:17 -2936.459912* 0.0006 FIRE: 2 13:40:17 -2936.459913* 0.0004 FIRE: 3 13:40:17 -2936.459913* 0.0002 FIRE: 4 13:40:17 -2936.459913* 0.0002 FIRE: 5 13:40:17 -2936.459913* 0.0003 FIRE: 6 13:40:17 -2936.459913* 0.0003 FIRE: 7 13:40:17 -2936.459913* 0.0003 FIRE: 8 13:40:17 -2936.459913* 0.0002 FIRE: 9 13:40:17 -2936.459913* 0.0002 FIRE: 10 13:40:17 -2936.459913* 0.0001 FIRE: 11 13:40:17 -2936.459913* 0.0001 FIRE: 12 13:40:17 -2936.459913* 0.0001 FIRE: 13 13:40:17 -2936.459913* 0.0001 FIRE: 14 13:40:17 -2936.459913* 0.0001 FIRE: 15 13:40:17 -2936.459913* 0.0001 FIRE: 16 13:40:17 -2936.459913* 0.0001 FIRE: 17 13:40:17 -2936.459913* 0.0001 FIRE: 18 13:40:17 -2936.459913* 0.0001 FIRE: 19 13:40:17 -2936.459913* 0.0001 FIRE: 20 13:40:17 -2936.459913* 0.0001 Optimization terminated successfully. Current function value: 2.960121 Iterations: 187 Function evaluations: 432 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.9601209365987415 Vacancy Formation Energy (unrelaxed): 3.0847988255095515 Unrelaxed Cell Volume: 6733.281443948993 Relaxed Cell Volume: 6731.68773206925 Relaxation Volume: 1.5937118797428411 Relaxed Cell Vector: [18.881707719445988, 4.3977378378773e-07, 18.881708647688257, -6.094268119854654e-07, 5.343139494352216e-07, 18.881708208521033] Unrelaxed Cell Vector: [18.883199840784073, 0.0, 18.883199840784073, 0.0, 0.0, 18.883199840784073] Relaxed Cell: [[ 1.88817077e+01 0.00000000e+00 0.00000000e+00] [ 4.39773784e-07 1.88817086e+01 0.00000000e+00] [-6.09426812e-07 5.34313949e-07 1.88817082e+01]] Unrelaxed Cell: [[18.88319984 0. 0. ] [ 0. 18.88319984 0. ] [ 0. 0. 18.88319984]] Supercell Size: 7 Unrelaxed Cell: [[22.03039981 0. 0. ] [ 0. 22.03039981 0. ] [ 0. 0. 22.03039981]] Unrelaxed Cell Vector: [22.030399814248085, 0.0, 22.030399814248085, 0.0, 0.0, 22.030399814248085] Unrelaxed Cell Energy: -4678.520054553967 Energy of Unrelaxed Cell With Vacancy: -4678.520054553967 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:19 -4668.615256* 0.4277 FIRE: 1 13:40:19 -4668.638863* 0.3841 FIRE: 2 13:40:19 -4668.677059* 0.2909 FIRE: 3 13:40:19 -4668.713601* 0.1804 FIRE: 4 13:40:19 -4668.732048* 0.1000 FIRE: 5 13:40:19 -4668.730806* 0.1302 FIRE: 6 13:40:19 -4668.731524* 0.1248 FIRE: 7 13:40:19 -4668.732829* 0.1144 FIRE: 8 13:40:19 -4668.734488* 0.0992 FIRE: 9 13:40:19 -4668.736209* 0.0799 FIRE: 10 13:40:19 -4668.737704* 0.0575 FIRE: 11 13:40:19 -4668.738748* 0.0328 FIRE: 12 13:40:19 -4668.739244* 0.0185 FIRE: 13 13:40:19 -4668.739256* 0.0253 FIRE: 14 13:40:19 -4668.739274* 0.0249 FIRE: 15 13:40:19 -4668.739310* 0.0239 FIRE: 16 13:40:19 -4668.739361* 0.0226 FIRE: 17 13:40:19 -4668.739422* 0.0208 FIRE: 18 13:40:19 -4668.739491* 0.0187 FIRE: 19 13:40:19 -4668.739563* 0.0162 FIRE: 20 13:40:19 -4668.739632* 0.0134 FIRE: 21 13:40:19 -4668.739701* 0.0101 FIRE: 22 13:40:19 -4668.739761* 0.0061 FIRE: 23 13:40:19 -4668.739805* 0.0032 FIRE: 24 13:40:19 -4668.739825* 0.0061 FIRE: 25 13:40:19 -4668.739822* 0.0098 FIRE: 26 13:40:19 -4668.739823* 0.0097 FIRE: 27 13:40:19 -4668.739825* 0.0095 FIRE: 28 13:40:19 -4668.739828* 0.0091 FIRE: 29 13:40:19 -4668.739832* 0.0087 FIRE: 30 13:40:19 -4668.739837* 0.0081 FIRE: 31 13:40:19 -4668.739842* 0.0075 FIRE: 32 13:40:19 -4668.739848* 0.0067 FIRE: 33 13:40:19 -4668.739854* 0.0059 FIRE: 34 13:40:19 -4668.739861* 0.0048 FIRE: 35 13:40:19 -4668.739868* 0.0036 FIRE: 36 13:40:19 -4668.739874* 0.0024 FIRE: 37 13:40:19 -4668.739880* 0.0017 FIRE: 38 13:40:19 -4668.739885* 0.0019 FIRE: 39 13:40:19 -4668.739889* 0.0021 FIRE: 40 13:40:19 -4668.739893* 0.0030 FIRE: 41 13:40:19 -4668.739897* 0.0035 FIRE: 42 13:40:19 -4668.739903* 0.0033 FIRE: 43 13:40:19 -4668.739909* 0.0026 FIRE: 44 13:40:19 -4668.739914* 0.0020 FIRE: 45 13:40:19 -4668.739915* 0.0012 FIRE: 46 13:40:19 -4668.739915* 0.0012 FIRE: 47 13:40:19 -4668.739915* 0.0011 FIRE: 48 13:40:19 -4668.739915* 0.0010 FIRE: 49 13:40:19 -4668.739916* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.959941 Iterations: 304 Function evaluations: 577 Current VFE: 2.9599407518371663 Energy of Supercell: -4678.520054553967 Unrelaxed Cell Volume: 10692.2015521968 Current Relaxed Cell Volume: 10690.599157752167 Current Relaxation Volume: 1.602394444633319 Current Cell: [[2.20292974e+01 0.00000000e+00 0.00000000e+00] [5.24896259e-05 2.20293021e+01 0.00000000e+00] [3.54024174e-05 4.24792872e-05 2.20292982e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:22 -4668.740114* 0.0012 FIRE: 1 13:40:22 -4668.740114* 0.0010 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.959940 Iterations: 248 Function evaluations: 483 Current VFE: 2.959940280858973 Energy of Supercell: -4678.520054553967 Unrelaxed Cell Volume: 10692.2015521968 Current Relaxed Cell Volume: 10690.6001549937 Current Relaxation Volume: 1.6013972031014418 Current Cell: [[ 2.20293000e+01 0.00000000e+00 0.00000000e+00] [ 1.03715160e-06 2.20293001e+01 0.00000000e+00] [-3.91953189e-06 5.93373545e-06 2.20292996e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:24 -4668.740114* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.959940 Iterations: 123 Function evaluations: 298 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:26 -4668.740114* 0.0010 FIRE: 1 13:40:26 -4668.740114* 0.0008 FIRE: 2 13:40:26 -4668.740115* 0.0005 FIRE: 3 13:40:26 -4668.740115* 0.0004 FIRE: 4 13:40:26 -4668.740115* 0.0006 FIRE: 5 13:40:26 -4668.740116* 0.0006 FIRE: 6 13:40:26 -4668.740116* 0.0005 FIRE: 7 13:40:26 -4668.740116* 0.0005 FIRE: 8 13:40:26 -4668.740116* 0.0005 FIRE: 9 13:40:26 -4668.740116* 0.0004 FIRE: 10 13:40:26 -4668.740116* 0.0003 FIRE: 11 13:40:26 -4668.740116* 0.0002 FIRE: 12 13:40:26 -4668.740116* 0.0001 FIRE: 13 13:40:26 -4668.740116* 0.0001 FIRE: 14 13:40:26 -4668.740116* 0.0002 FIRE: 15 13:40:26 -4668.740116* 0.0002 FIRE: 16 13:40:26 -4668.740116* 0.0001 FIRE: 17 13:40:26 -4668.740116* 0.0001 FIRE: 18 13:40:26 -4668.740116* 0.0001 FIRE: 19 13:40:26 -4668.740116* 0.0001 FIRE: 20 13:40:26 -4668.740116* 0.0001 Optimization terminated successfully. Current function value: 2.959939 Iterations: 181 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.9599386644986225 Vacancy Formation Energy (unrelaxed): 3.0847988255045493 Unrelaxed Cell Volume: 10692.2015521968 Relaxed Cell Volume: 10690.6001549937 Relaxation Volume: 1.6013972031014418 Relaxed Cell Vector: [22.029298370263227, 1.034875364824518e-06, 22.029298517427385, -4.037739427805706e-06, 6.063313823003818e-06, 22.029298553305235] Unrelaxed Cell Vector: [22.030399814248085, 0.0, 22.030399814248085, 0.0, 0.0, 22.030399814248085] Relaxed Cell: [[ 2.20292984e+01 0.00000000e+00 0.00000000e+00] [ 1.03487536e-06 2.20292985e+01 0.00000000e+00] [-4.03773943e-06 6.06331382e-06 2.20292986e+01]] Unrelaxed Cell: [[22.03039981 0. 0. ] [ 0. 22.03039981 0. ] [ 0. 0. 22.03039981]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.0847988255095515, 3.0847988255095515, 3.0847988255045493] Formation Energy By Size: [2.9610244451000653, 2.9601209365987415, 2.9599386644986225] Relaxation Volume By Size: [1.5788779571994382, 1.5937118797428411, 1.6013972031014418] [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: [3.08479883 3.08479883] Fitting Results: (array([3.08479883e+00, 8.95675057e-19]), 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: [2.96102445 2.96012094] Fitting Results: (array([2.95887985, 0.26807395]), 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: [1.57887796 1.59371188] Fitting Results: (array([ 1.61408815, -4.40127372]), 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: [3.08479883 3.08479883] Fitting Results: (array([3.08479883e+00, 2.91783427e-09]), 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: [2.96012094 2.95993866] Fitting Results: (array([2.95962866, 0.10633209]), 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: [1.59371188 1.6013972 ] Fitting Results: (array([ 1.6144683 , -4.48338769]), 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: [3.08479883 3.08479883 3.08479883] Fitting Results: (array([3.08479883e+00, 8.46929572e-10]), array([7.08001242e-24]), 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: [2.96102445 2.96012094 2.95993866] Fitting Results: (array([2.95921554, 0.22112611]), array([2.17481148e-08]), 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: [1.57887796 1.59371188 1.6013972 ] Fitting Results: (array([ 1.61425857, -4.42510845]), array([5.60545479e-09]), 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: [3.08479883 3.08479883 3.08479883] Fitting Results: (array([ 3.08479883e+00, 1.85697493e-08, -7.55526264e-08]), 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: [2.96102445 2.96012094 2.95993866] Fitting Results: (array([ 2.9604137 , -0.76113425, 4.18738955]), 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: [1.57887796 1.59371188 1.6013972 ] Fitting Results: (array([ 1.61486686, -4.92378763, 2.12587627]), 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: [3.08479883 3.08479883 3.08479883] Fitting Results: (array([ 3.08479883e+00, 1.00579816e-08, -1.77114727e-07]), 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: [2.96102445 2.96012094 2.95993866] Fitting Results: (array([ 2.96019828, -0.28938246, 9.81631471]), 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: [1.57887796 1.59371188 1.6013972 ] Fitting Results: (array([ 1.61475749, -4.68428616, 4.98359902]), 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: [3.08479883 3.08479883 3.08479883] Fitting Results: (array([ 3.08479883e+00, 7.24866765e-09, -5.73952931e-07]), 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: [2.96102445 2.96012094 2.95993866] Fitting Results: (array([ 2.96005802, -0.1336805 , 31.81046933]), 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: [1.57887796 1.59371188 1.6013972 ] Fitting Results: (array([ 1.61468628, -4.60523856, 16.14970878]), 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: [[3.084798825509552, 3.0847988254960423], [3.084798825503496], [3.0847988254818755], [3.0847988254857635], [3.084798825488295]] Formation Energy Fits By Size: [[2.9588798534925287, 2.959628658407082], [2.9592155409174694], [2.9604136958175], [2.960198284039777], [2.9600580190232257]] Relaxation Volume Fits By Size: [[1.6140881469727906, 1.6144683042467791], [1.614258570555619], [1.6148668562275736], [1.6147574948270098], [1.614686284335076]] [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" 3.0847988254960423 "source-unit" "eV" "source-std-uncert-value" 1.6163603505158446e-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" [ "bcc" ] } "host-a" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "host-b" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "host-c" { "source-value" 3.147199973464012 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.820000079529314 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.147199973464012 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.959628658407082 "source-unit" "eV" "source-std-uncert-value" 0.0007850390744265161 } "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" [ "bcc" ] } "host-a" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "host-b" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "host-c" { "source-value" 3.147199973464012 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.820000079529314 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.147199973464012 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.6144683042467791 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0021197439658739293 } "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" [ "bcc" ] } "host-a" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "host-b" { "source-value" 3.147199973464012 "source-unit" "angstrom" } "host-c" { "source-value" 3.147199973464012 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } ] Potential info: Mo potential Atomic number: 42