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: Sc hcp LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.306719511834923, 5.399958047323961] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[16.53359756 0. 0. ] [-8.26679878 14.3185155 0. ] [ 0. 0. 26.99979024]] Unrelaxed Cell Vector: [16.533597559174616, -8.266798779587308, 14.318515502193605, 0.0, 0.0, 26.999790236619802] Unrelaxed Cell Energy: -3436.5831396272115 Energy of Unrelaxed Cell With Vacancy: -3436.5831396272115 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:19:54 -3409.090475* 1.2860 FIRE: 1 16:19:54 -3409.230719* 0.4063 FIRE: 2 16:19:54 -3409.215055* 0.6992 FIRE: 3 16:19:55 -3409.236370* 0.5379 FIRE: 4 16:19:55 -3409.260216* 0.2565 FIRE: 5 16:19:55 -3409.266328* 0.1053 FIRE: 6 16:19:55 -3409.266604* 0.0990 FIRE: 7 16:19:55 -3409.267087* 0.0867 FIRE: 8 16:19:55 -3409.267656* 0.0694 FIRE: 9 16:19:55 -3409.268174* 0.0482 FIRE: 10 16:19:55 -3409.268523* 0.0245 FIRE: 11 16:19:55 -3409.268651* 0.0208 FIRE: 12 16:19:55 -3409.268607* 0.0368 FIRE: 13 16:19:55 -3409.268616* 0.0361 FIRE: 14 16:19:55 -3409.268632* 0.0349 FIRE: 15 16:19:55 -3409.268655* 0.0330 FIRE: 16 16:19:55 -3409.268684* 0.0306 FIRE: 17 16:19:55 -3409.268717* 0.0276 FIRE: 18 16:19:55 -3409.268752* 0.0242 FIRE: 19 16:19:55 -3409.268787* 0.0215 FIRE: 20 16:19:55 -3409.268824* 0.0189 FIRE: 21 16:19:55 -3409.268860* 0.0158 FIRE: 22 16:19:55 -3409.268893* 0.0123 FIRE: 23 16:19:55 -3409.268920* 0.0101 FIRE: 24 16:19:55 -3409.268941* 0.0110 FIRE: 25 16:19:55 -3409.268960* 0.0142 FIRE: 26 16:19:55 -3409.268982* 0.0164 FIRE: 27 16:19:55 -3409.269012* 0.0170 FIRE: 28 16:19:55 -3409.269054* 0.0157 FIRE: 29 16:19:55 -3409.269099* 0.0121 FIRE: 30 16:19:55 -3409.269134* 0.0062 FIRE: 31 16:19:56 -3409.269143* 0.0065 FIRE: 32 16:19:56 -3409.269144* 0.0062 FIRE: 33 16:19:56 -3409.269145* 0.0057 FIRE: 34 16:19:56 -3409.269147* 0.0049 FIRE: 35 16:19:56 -3409.269149* 0.0039 FIRE: 36 16:19:56 -3409.269151* 0.0027 FIRE: 37 16:19:56 -3409.269153* 0.0020 FIRE: 38 16:19:56 -3409.269154* 0.0018 FIRE: 39 16:19:56 -3409.269155* 0.0021 FIRE: 40 16:19:56 -3409.269155* 0.0025 FIRE: 41 16:19:56 -3409.269155* 0.0026 FIRE: 42 16:19:56 -3409.269156* 0.0027 FIRE: 43 16:19:56 -3409.269157* 0.0023 FIRE: 44 16:19:56 -3409.269158* 0.0019 FIRE: 45 16:19:56 -3409.269159* 0.0012 FIRE: 46 16:19:56 -3409.269159* 0.0018 FIRE: 47 16:19:56 -3409.269159* 0.0017 FIRE: 48 16:19:56 -3409.269159* 0.0015 FIRE: 49 16:19:56 -3409.269159* 0.0013 FIRE: 50 16:19:56 -3409.269159* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.567346 Iterations: 312 Function evaluations: 588 Current VFE: 13.567346379415994 Energy of Supercell: -3436.5831396272115 Unrelaxed Cell Volume: 6391.8378112041855 Current Relaxed Cell Volume: 6390.89632098702 Current Relaxation Volume: 0.9414902171656649 Current Cell: [[ 1.65328090e+01 0.00000000e+00 0.00000000e+00] [-8.26640391e+00 1.43178318e+01 0.00000000e+00] [ 2.11275952e-05 -1.85710385e-05 2.69983901e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:18 -3409.269461* 0.0016 FIRE: 1 16:20:18 -3409.269461* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.567346 Iterations: 277 Function evaluations: 521 Current VFE: 13.567345650839343 Energy of Supercell: -3436.5831396272115 Unrelaxed Cell Volume: 6391.8378112041855 Current Relaxed Cell Volume: 6390.895758034687 Current Relaxation Volume: 0.9420531694986494 Current Cell: [[ 1.65328081e+01 0.00000000e+00 0.00000000e+00] [-8.26640467e+00 1.43178322e+01 0.00000000e+00] [-1.17200960e-06 -1.42915884e-06 2.69983885e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:33 -3409.269461* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.567346 Iterations: 169 Function evaluations: 366 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:43 -3409.269461* 0.0008 FIRE: 1 16:20:43 -3409.269462* 0.0005 FIRE: 2 16:20:43 -3409.269462* 0.0003 FIRE: 3 16:20:43 -3409.269462* 0.0004 FIRE: 4 16:20:43 -3409.269462* 0.0003 FIRE: 5 16:20:43 -3409.269462* 0.0003 FIRE: 6 16:20:43 -3409.269462* 0.0002 FIRE: 7 16:20:43 -3409.269462* 0.0001 FIRE: 8 16:20:43 -3409.269462* 0.0001 FIRE: 9 16:20:43 -3409.269462* 0.0001 FIRE: 10 16:20:43 -3409.269462* 0.0001 FIRE: 11 16:20:43 -3409.269462* 0.0001 FIRE: 12 16:20:43 -3409.269462* 0.0001 FIRE: 13 16:20:43 -3409.269462* 0.0001 FIRE: 14 16:20:43 -3409.269462* 0.0001 FIRE: 15 16:20:43 -3409.269462* 0.0001 FIRE: 16 16:20:43 -3409.269462* 0.0001 FIRE: 17 16:20:43 -3409.269462* 0.0000 FIRE: 18 16:20:43 -3409.269462* 0.0000 FIRE: 19 16:20:43 -3409.269462* 0.0000 FIRE: 20 16:20:43 -3409.269462* 0.0000 Optimization terminated successfully. Current function value: 13.567345 Iterations: 213 Function evaluations: 484 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 13.567344996067277 Vacancy Formation Energy (unrelaxed): 13.746332558514496 Unrelaxed Cell Volume: 6391.8378112041855 Relaxed Cell Volume: 6390.895758034687 Relaxation Volume: 0.9420531694986494 Relaxed Cell Vector: [16.532807349995338, -8.266403744678001, 14.317831464177498, -1.1741989712138414e-06, -1.4433224882621e-06, 26.998386234635507] Unrelaxed Cell Vector: [16.533597559174616, -8.266798779587308, 14.318515502193605, 0.0, 0.0, 26.999790236619802] Relaxed Cell: [[ 1.65328073e+01 0.00000000e+00 0.00000000e+00] [-8.26640374e+00 1.43178315e+01 0.00000000e+00] [-1.17419897e-06 -1.44332249e-06 2.69983862e+01]] Unrelaxed Cell: [[16.53359756 0. 0. ] [-8.26679878 14.3185155 0. ] [ 0. 0. 26.99979024]] Supercell Size: 6 Unrelaxed Cell: [[19.84031707 0. 0. ] [-9.92015854 17.1822186 0. ] [ 0. 0. 32.39974828]] Unrelaxed Cell Vector: [19.840317071009537, -9.920158535504768, 17.182218602632325, 0.0, 0.0, 32.399748283943765] Unrelaxed Cell Energy: -5938.415665275461 Energy of Unrelaxed Cell With Vacancy: -5938.415665275461 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:20:57 -5910.923000* 1.2860 FIRE: 1 16:20:57 -5911.063312* 0.4057 FIRE: 2 16:20:57 -5911.047589* 0.7026 FIRE: 3 16:20:57 -5911.069135* 0.5402 FIRE: 4 16:20:57 -5911.093462* 0.2563 FIRE: 5 16:20:57 -5911.100235* 0.1008 FIRE: 6 16:20:57 -5911.100523* 0.0940 FIRE: 7 16:20:57 -5911.101028* 0.0808 FIRE: 8 16:20:57 -5911.101630* 0.0637 FIRE: 9 16:20:57 -5911.102189* 0.0506 FIRE: 10 16:20:57 -5911.102587* 0.0355 FIRE: 11 16:20:57 -5911.102771* 0.0310 FIRE: 12 16:20:57 -5911.102786* 0.0353 FIRE: 13 16:20:57 -5911.102795* 0.0350 FIRE: 14 16:20:57 -5911.102813* 0.0343 FIRE: 15 16:20:57 -5911.102839* 0.0334 FIRE: 16 16:20:57 -5911.102871* 0.0322 FIRE: 17 16:20:57 -5911.102908* 0.0307 FIRE: 18 16:20:57 -5911.102948* 0.0290 FIRE: 19 16:20:57 -5911.102989* 0.0270 FIRE: 20 16:20:57 -5911.103033* 0.0246 FIRE: 21 16:20:57 -5911.103078* 0.0216 FIRE: 22 16:20:57 -5911.103121* 0.0182 FIRE: 23 16:20:57 -5911.103160* 0.0143 FIRE: 24 16:20:57 -5911.103193* 0.0120 FIRE: 25 16:20:57 -5911.103224* 0.0149 FIRE: 26 16:20:58 -5911.103258* 0.0170 FIRE: 27 16:20:58 -5911.103297* 0.0169 FIRE: 28 16:20:58 -5911.103344* 0.0141 FIRE: 29 16:20:58 -5911.103389* 0.0096 FIRE: 30 16:20:58 -5911.103418* 0.0053 FIRE: 31 16:20:58 -5911.103422* 0.0082 FIRE: 32 16:20:58 -5911.103423* 0.0079 FIRE: 33 16:20:58 -5911.103426* 0.0073 FIRE: 34 16:20:58 -5911.103430* 0.0064 FIRE: 35 16:20:58 -5911.103434* 0.0054 FIRE: 36 16:20:58 -5911.103438* 0.0047 FIRE: 37 16:20:58 -5911.103443* 0.0043 FIRE: 38 16:20:58 -5911.103446* 0.0042 FIRE: 39 16:20:58 -5911.103450* 0.0041 FIRE: 40 16:20:58 -5911.103454* 0.0038 FIRE: 41 16:20:58 -5911.103457* 0.0037 FIRE: 42 16:20:58 -5911.103461* 0.0039 FIRE: 43 16:20:58 -5911.103465* 0.0034 FIRE: 44 16:20:58 -5911.103469* 0.0021 FIRE: 45 16:20:58 -5911.103471* 0.0016 FIRE: 46 16:20:58 -5911.103472* 0.0026 FIRE: 47 16:20:58 -5911.103472* 0.0025 FIRE: 48 16:20:58 -5911.103472* 0.0024 FIRE: 49 16:20:58 -5911.103473* 0.0023 FIRE: 50 16:20:58 -5911.103473* 0.0021 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.565682 Iterations: 300 Function evaluations: 574 Current VFE: 13.565682037243278 Energy of Supercell: -5938.415665275461 Unrelaxed Cell Volume: 11045.095737760823 Current Relaxed Cell Volume: 11044.147466768734 Current Relaxation Volume: 0.94827099208851 Current Cell: [[ 1.98397552e+01 0.00000000e+00 0.00000000e+00] [-9.91987831e+00 1.71817322e+01 0.00000000e+00] [-2.58458254e-08 -6.77935644e-07 3.23988013e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:22 -5911.103651* 0.0022 FIRE: 1 16:21:22 -5911.103652* 0.0015 FIRE: 2 16:21:22 -5911.103654* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.565679 Iterations: 172 Function evaluations: 365 Current VFE: 13.565678654388648 Energy of Supercell: -5938.415665275461 Unrelaxed Cell Volume: 11045.095737760823 Current Relaxed Cell Volume: 11044.146212711592 Current Relaxation Volume: 0.9495250492309424 Current Cell: [[ 1.98397545e+01 0.00000000e+00 0.00000000e+00] [-9.91987735e+00 1.71817319e+01 0.00000000e+00] [-2.66812638e-08 -6.80465211e-07 3.23987994e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:38 -5911.103654* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.565679 Iterations: 162 Function evaluations: 356 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:21:53 -5911.103654* 0.0010 FIRE: 1 16:21:53 -5911.103655* 0.0007 FIRE: 2 16:21:53 -5911.103655* 0.0009 FIRE: 3 16:21:53 -5911.103656* 0.0004 FIRE: 4 16:21:53 -5911.103656* 0.0009 FIRE: 5 16:21:53 -5911.103656* 0.0006 FIRE: 6 16:21:53 -5911.103656* 0.0003 FIRE: 7 16:21:53 -5911.103656* 0.0004 FIRE: 8 16:21:53 -5911.103656* 0.0003 FIRE: 9 16:21:53 -5911.103656* 0.0003 FIRE: 10 16:21:53 -5911.103656* 0.0002 FIRE: 11 16:21:53 -5911.103656* 0.0002 FIRE: 12 16:21:53 -5911.103656* 0.0001 FIRE: 13 16:21:53 -5911.103656* 0.0001 FIRE: 14 16:21:53 -5911.103656* 0.0002 FIRE: 15 16:21:53 -5911.103656* 0.0002 FIRE: 16 16:21:53 -5911.103656* 0.0002 FIRE: 17 16:21:53 -5911.103656* 0.0001 FIRE: 18 16:21:53 -5911.103656* 0.0001 FIRE: 19 16:21:53 -5911.103656* 0.0001 FIRE: 20 16:21:53 -5911.103656* 0.0001 Optimization terminated successfully. Current function value: 13.565677 Iterations: 204 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 13.565676687752784 Vacancy Formation Energy (unrelaxed): 13.746332558512222 Unrelaxed Cell Volume: 11045.095737760823 Relaxed Cell Volume: 11044.146212711592 Relaxation Volume: 0.9495250492309424 Relaxed Cell Vector: [19.83975489375125, -9.919877507230071, 17.181731971590835, -2.69517448117145e-08, -6.941809471055012e-07, 32.39879715397331] Unrelaxed Cell Vector: [19.840317071009537, -9.920158535504768, 17.182218602632325, 0.0, 0.0, 32.399748283943765] Relaxed Cell: [[ 1.98397549e+01 0.00000000e+00 0.00000000e+00] [-9.91987751e+00 1.71817320e+01 0.00000000e+00] [-2.69517448e-08 -6.94180947e-07 3.23987972e+01]] Unrelaxed Cell: [[19.84031707 0. 0. ] [-9.92015854 17.1822186 0. ] [ 0. 0. 32.39974828]] Supercell Size: 7 Unrelaxed Cell: [[ 23.14703658 0. 0. ] [-11.57351829 20.0459217 0. ] [ 0. 0. 37.79970633]] Unrelaxed Cell Vector: [23.14703658284446, -11.57351829142223, 20.04592170307105, 0.0, 0.0, 37.79970633126772] Unrelaxed Cell Energy: -9429.984135137167 Energy of Unrelaxed Cell With Vacancy: -9429.984135137167 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:13 -9402.491470* 1.2860 FIRE: 1 16:22:13 -9402.631794* 0.4057 FIRE: 2 16:22:13 -9402.616108* 0.7027 FIRE: 3 16:22:13 -9402.637653* 0.5404 FIRE: 4 16:22:13 -9402.662008* 0.2568 FIRE: 5 16:22:13 -9402.668902* 0.1039 FIRE: 6 16:22:13 -9402.669202* 0.0969 FIRE: 7 16:22:13 -9402.669731* 0.0835 FIRE: 8 16:22:13 -9402.670368* 0.0645 FIRE: 9 16:22:13 -9402.670970* 0.0492 FIRE: 10 16:22:13 -9402.671420* 0.0358 FIRE: 11 16:22:13 -9402.671663* 0.0330 FIRE: 12 16:22:13 -9402.671738* 0.0391 FIRE: 13 16:22:13 -9402.671749* 0.0389 FIRE: 14 16:22:13 -9402.671769* 0.0383 FIRE: 15 16:22:13 -9402.671799* 0.0374 FIRE: 16 16:22:13 -9402.671836* 0.0363 FIRE: 17 16:22:13 -9402.671879* 0.0350 FIRE: 18 16:22:13 -9402.671926* 0.0334 FIRE: 19 16:22:14 -9402.671975* 0.0316 FIRE: 20 16:22:14 -9402.672030* 0.0294 FIRE: 21 16:22:14 -9402.672088* 0.0267 FIRE: 22 16:22:14 -9402.672147* 0.0235 FIRE: 23 16:22:14 -9402.672205* 0.0199 FIRE: 24 16:22:14 -9402.672261* 0.0172 FIRE: 25 16:22:14 -9402.672317* 0.0169 FIRE: 26 16:22:14 -9402.672377* 0.0190 FIRE: 27 16:22:14 -9402.672443* 0.0189 FIRE: 28 16:22:14 -9402.672515* 0.0159 FIRE: 29 16:22:14 -9402.672579* 0.0099 FIRE: 30 16:22:14 -9402.672617* 0.0039 FIRE: 31 16:22:14 -9402.672618* 0.0084 FIRE: 32 16:22:14 -9402.672619* 0.0080 FIRE: 33 16:22:14 -9402.672622* 0.0073 FIRE: 34 16:22:14 -9402.672626* 0.0063 FIRE: 35 16:22:14 -9402.672630* 0.0051 FIRE: 36 16:22:14 -9402.672635* 0.0043 FIRE: 37 16:22:14 -9402.672639* 0.0034 FIRE: 38 16:22:14 -9402.672642* 0.0031 FIRE: 39 16:22:14 -9402.672646* 0.0029 FIRE: 40 16:22:14 -9402.672649* 0.0030 FIRE: 41 16:22:14 -9402.672652* 0.0037 FIRE: 42 16:22:14 -9402.672657* 0.0040 FIRE: 43 16:22:14 -9402.672662* 0.0035 FIRE: 44 16:22:14 -9402.672667* 0.0022 FIRE: 45 16:22:14 -9402.672672* 0.0014 FIRE: 46 16:22:14 -9402.672675* 0.0025 FIRE: 47 16:22:14 -9402.672677* 0.0032 FIRE: 48 16:22:14 -9402.672679* 0.0029 FIRE: 49 16:22:14 -9402.672681* 0.0026 FIRE: 50 16:22:14 -9402.672682* 0.0026 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.565008 Iterations: 280 Function evaluations: 548 Current VFE: 13.565008409235816 Energy of Supercell: -9429.984135137167 Unrelaxed Cell Volume: 17539.202953944303 Current Relaxed Cell Volume: 17538.2519607459 Current Relaxation Volume: 0.9509931984030118 Current Cell: [[ 2.31466202e+01 0.00000000e+00 0.00000000e+00] [-1.15733097e+01 2.00455615e+01 0.00000000e+00] [ 1.64404205e-06 1.22963495e-06 3.77990160e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:22:49 -9402.672794* 0.0032 FIRE: 1 16:22:49 -9402.672796* 0.0014 FIRE: 2 16:22:49 -9402.672797* 0.0021 FIRE: 3 16:22:49 -9402.672798* 0.0015 FIRE: 4 16:22:50 -9402.672798* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.565005 Iterations: 173 Function evaluations: 373 Current VFE: 13.56500457781658 Energy of Supercell: -9429.984135137167 Unrelaxed Cell Volume: 17539.202953944303 Current Relaxed Cell Volume: 17538.24988032865 Current Relaxation Volume: 0.9530736156521016 Current Cell: [[ 2.31466189e+01 0.00000000e+00 0.00000000e+00] [-1.15733086e+01 2.00455602e+01 0.00000000e+00] [ 1.69473595e-06 1.20975816e-06 3.77990159e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:23:14 -9402.672798* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.565005 Iterations: 143 Function evaluations: 322 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:23:34 -9402.672798* 0.0007 FIRE: 1 16:23:34 -9402.672798* 0.0004 FIRE: 2 16:23:34 -9402.672798* 0.0005 FIRE: 3 16:23:34 -9402.672798* 0.0002 FIRE: 4 16:23:34 -9402.672798* 0.0004 FIRE: 5 16:23:34 -9402.672798* 0.0003 FIRE: 6 16:23:34 -9402.672798* 0.0002 FIRE: 7 16:23:34 -9402.672799* 0.0002 FIRE: 8 16:23:34 -9402.672799* 0.0002 FIRE: 9 16:23:34 -9402.672799* 0.0002 FIRE: 10 16:23:34 -9402.672799* 0.0001 FIRE: 11 16:23:35 -9402.672799* 0.0000 FIRE: 12 16:23:35 -9402.672799* 0.0000 FIRE: 13 16:23:35 -9402.672799* 0.0000 FIRE: 14 16:23:35 -9402.672799* 0.0000 FIRE: 15 16:23:35 -9402.672799* 0.0000 FIRE: 16 16:23:35 -9402.672799* 0.0000 FIRE: 17 16:23:35 -9402.672799* 0.0000 FIRE: 18 16:23:35 -9402.672799* 0.0000 FIRE: 19 16:23:35 -9402.672799* 0.0000 FIRE: 20 16:23:35 -9402.672799* 0.0000 Optimization terminated successfully. Current function value: 13.565004 Iterations: 227 Function evaluations: 499 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 13.565004023052097 Vacancy Formation Energy (unrelaxed): 13.746332558504946 Unrelaxed Cell Volume: 17539.202953944303 Relaxed Cell Volume: 17538.24988032865 Relaxation Volume: 0.9530736156521016 Relaxed Cell Vector: [23.146618736361084, -11.573308850647145, 20.045560239490644, 1.7207334313015667e-06, 1.2505068489491027e-06, 37.79901592324272] Unrelaxed Cell Vector: [23.14703658284446, -11.57351829142223, 20.04592170307105, 0.0, 0.0, 37.79970633126772] Relaxed Cell: [[ 2.31466187e+01 0.00000000e+00 0.00000000e+00] [-1.15733089e+01 2.00455602e+01 0.00000000e+00] [ 1.72073343e-06 1.25050685e-06 3.77990159e+01]] Unrelaxed Cell: [[ 23.14703658 0. 0. ] [-11.57351829 20.0459217 0. ] [ 0. 0. 37.79970633]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [13.746332558514496, 13.746332558512222, 13.746332558504946] Formation Energy By Size: [13.567344996067277, 13.565676687752784, 13.565004023052097] Relaxation Volume By Size: [0.9420531694986494, 0.9495250492309424, 0.9530736156521016] [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: [13.74633256 13.74633256] Fitting Results: (array([1.37463326e+01, 6.73062406e-10]), 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: [13.567345 13.56567669] Fitting Results: (array([13.56338506, 0.49499258]), 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: [0.94205317 0.94952505] Fitting Results: (array([ 0.95978862, -2.21693135]), 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: [13.74633256 13.74633256] Fitting Results: (array([1.37463326e+01, 4.24265706e-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: [13.56567669 13.56500402] Fitting Results: (array([13.56385996, 0.39241246]), 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: [0.94952505 0.95307362] Fitting Results: (array([ 0.95910897, -2.07012747]), 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: [13.74633256 13.74633256 13.74633256] Fitting Results: (array([1.37463326e+01, 1.71122803e-09]), array([1.05918725e-23]), 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: [13.567345 13.56567669 13.56500402] Fitting Results: (array([13.56359796, 0.46521726]), array([8.74788623e-09]), 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: [0.94205317 0.94952505 0.95307362] Fitting Results: (array([ 0.95948394, -2.17431947]), array([1.79164429e-08]), 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: [13.74633256 13.74633256 13.74633256] Fitting Results: (array([ 1.37463326e+01, 2.33883779e-08, -9.24099909e-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: [13.567345 13.56567669 13.56500402] Fitting Results: (array([13.56435785, -0.15775308, 2.65573122]), 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: [0.94205317 0.94952505 0.95307362] Fitting Results: (array([ 0.95839644, -1.28277768, -3.80065502]), 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: [13.74633256 13.74633256 13.74633256] Fitting Results: (array([ 1.37463326e+01, 1.29774576e-08, -2.16632712e-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: [13.567345 13.56567669 13.56500402] Fitting Results: (array([13.56422123, 0.14144191, 6.22571489]), 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: [0.94205317 0.94952505 0.95307362] Fitting Results: (array([ 0.95859196, -1.71095992, -8.90970983]), 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: [13.74633256 13.74633256 13.74633256] Fitting Results: (array([ 1.37463326e+01, 9.54132724e-09, -7.02013784e-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: [13.567345 13.56567669 13.56500402] Fitting Results: (array([13.56413227, 0.24019139, 20.17487401]), 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: [0.94205317 0.94952505 0.95307362] Fitting Results: (array([ 0.95871927, -1.85228172, -28.87255142]), 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: [[13.746332558509105, 13.746332558492576], [13.74633255850169], [13.746332558475244], [13.746332558479999], [13.746332558483097]] Formation Energy Fits By Size: [[13.563385055452658, 13.563859963403688], [13.563597955533933], [13.56435785077169], [13.564221232055658], [13.564132273008635]] Relaxation Volume Fits By Size: [[0.9597886202917846, 0.959108972714861], [0.9594839359333748], [0.9583964389648603], [0.958591955967921], [0.9587192665354324]] [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" 13.746332558492576 "source-unit" "eV" "source-std-uncert-value" 5.547644835111743e-07 } "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" 3.306719511834923 "source-unit" "angstrom" } "host-b" { "source-value" 3.306719511834923 "source-unit" "angstrom" } "host-c" { "source-value" 5.399958047323961 "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" [ "Sc" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.746332558506493 "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" 3.306719511834923 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.306719511834923 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.399958047323961 "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" [ "Sc" ] } } { "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" 13.563859963403688 "source-unit" "eV" "source-std-uncert-value" 0.0004978876770718173 } "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" 3.306719511834923 "source-unit" "angstrom" } "host-b" { "source-value" 3.306719511834923 "source-unit" "angstrom" } "host-c" { "source-value" 5.399958047323961 "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" [ "Sc" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.746332558506493 "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" 3.306719511834923 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.306719511834923 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.399958047323961 "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" [ "Sc" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.959108972714861 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0007259204991933328 } "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" 3.306719511834923 "source-unit" "angstrom" } "host-b" { "source-value" 3.306719511834923 "source-unit" "angstrom" } "host-c" { "source-value" 5.399958047323961 "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" [ "Sc" ] } } ]