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: Co hcp EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 [2.501514325822732, 4.190100616839149] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50757163 0. 0. ] [-6.25378581 10.83187477 0. ] [ 0. 0. 20.95050308]] Unrelaxed Cell Vector: [12.507571629113661, -6.253785814556831, 10.831874770465946, 0.0, 0.0, 20.950503084195745] Unrelaxed Cell Energy: -1102.1614288294406 Energy of Unrelaxed Cell With Vacancy: -1102.1614288294406 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:17 -1096.262356* 0.1591 FIRE: 1 13:27:17 -1096.265819* 0.1403 FIRE: 2 13:27:17 -1096.271327* 0.1052 FIRE: 3 13:27:17 -1096.276737* 0.0585 FIRE: 4 13:27:17 -1096.280250* 0.0403 FIRE: 5 13:27:17 -1096.281399* 0.0385 FIRE: 6 13:27:17 -1096.281517* 0.0371 FIRE: 7 13:27:17 -1096.281740* 0.0347 FIRE: 8 13:27:17 -1096.282040* 0.0314 FIRE: 9 13:27:17 -1096.282383* 0.0273 FIRE: 10 13:27:17 -1096.282733* 0.0224 FIRE: 11 13:27:17 -1096.283057* 0.0171 FIRE: 12 13:27:17 -1096.283330* 0.0118 FIRE: 13 13:27:17 -1096.283564* 0.0094 FIRE: 14 13:27:17 -1096.283751* 0.0114 FIRE: 15 13:27:17 -1096.283909* 0.0140 FIRE: 16 13:27:17 -1096.284071* 0.0169 FIRE: 17 13:27:17 -1096.284264* 0.0168 FIRE: 18 13:27:17 -1096.284478* 0.0134 FIRE: 19 13:27:17 -1096.284654* 0.0094 FIRE: 20 13:27:17 -1096.284712* 0.0088 FIRE: 21 13:27:17 -1096.284719* 0.0085 FIRE: 22 13:27:17 -1096.284733* 0.0081 FIRE: 23 13:27:17 -1096.284750* 0.0075 FIRE: 24 13:27:17 -1096.284770* 0.0068 FIRE: 25 13:27:17 -1096.284791* 0.0060 FIRE: 26 13:27:17 -1096.284809* 0.0053 FIRE: 27 13:27:17 -1096.284824* 0.0046 FIRE: 28 13:27:17 -1096.284836* 0.0039 FIRE: 29 13:27:17 -1096.284845* 0.0032 FIRE: 30 13:27:17 -1096.284851* 0.0025 FIRE: 31 13:27:17 -1096.284854* 0.0025 FIRE: 32 13:27:17 -1096.284854* 0.0024 FIRE: 33 13:27:17 -1096.284855* 0.0023 FIRE: 34 13:27:17 -1096.284856* 0.0021 FIRE: 35 13:27:17 -1096.284857* 0.0018 FIRE: 36 13:27:17 -1096.284858* 0.0016 FIRE: 37 13:27:17 -1096.284859* 0.0013 FIRE: 38 13:27:17 -1096.284860* 0.0011 FIRE: 39 13:27:17 -1096.284861* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462574 Iterations: 207 Function evaluations: 429 Current VFE: 1.4625740022449918 Energy of Supercell: -1102.1614288294406 Unrelaxed Cell Volume: 2838.3835765475824 Current Relaxed Cell Volume: 2833.5607447535845 Current Relaxation Volume: 4.822831793997921 Current Cell: [[ 1.25015437e+01 0.00000000e+00 0.00000000e+00] [-6.25077215e+00 1.08266546e+01 0.00000000e+00] [-4.53910261e-05 1.06054019e-04 2.09350790e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:20 -1096.290209* 0.0053 FIRE: 1 13:27:20 -1096.290212* 0.0048 FIRE: 2 13:27:20 -1096.290216* 0.0040 FIRE: 3 13:27:20 -1096.290221* 0.0028 FIRE: 4 13:27:20 -1096.290225* 0.0015 FIRE: 5 13:27:20 -1096.290227* 0.0013 FIRE: 6 13:27:20 -1096.290227* 0.0013 FIRE: 7 13:27:20 -1096.290228* 0.0013 FIRE: 8 13:27:20 -1096.290228* 0.0012 FIRE: 9 13:27:20 -1096.290228* 0.0012 FIRE: 10 13:27:20 -1096.290228* 0.0011 FIRE: 11 13:27:20 -1096.290229* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462554 Iterations: 272 Function evaluations: 529 Current VFE: 1.462554478957145 Energy of Supercell: -1102.1614288294406 Unrelaxed Cell Volume: 2838.3835765475824 Current Relaxed Cell Volume: 2833.546113872534 Current Relaxation Volume: 4.8374626750483 Current Cell: [[ 1.25015266e+01 0.00000000e+00 0.00000000e+00] [-6.25076379e+00 1.08266396e+01 0.00000000e+00] [-6.55061482e-05 1.54881025e-05 2.09350285e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:23 -1096.290229* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462554 Iterations: 204 Function evaluations: 427 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:26 -1096.290229* 0.0010 FIRE: 1 13:27:26 -1096.290229* 0.0009 FIRE: 2 13:27:26 -1096.290229* 0.0008 FIRE: 3 13:27:26 -1096.290229* 0.0006 FIRE: 4 13:27:26 -1096.290230* 0.0004 FIRE: 5 13:27:26 -1096.290230* 0.0004 FIRE: 6 13:27:26 -1096.290230* 0.0005 FIRE: 7 13:27:26 -1096.290230* 0.0005 FIRE: 8 13:27:26 -1096.290230* 0.0004 FIRE: 9 13:27:26 -1096.290230* 0.0002 FIRE: 10 13:27:26 -1096.290231* 0.0001 FIRE: 11 13:27:26 -1096.290231* 0.0001 FIRE: 12 13:27:26 -1096.290231* 0.0001 FIRE: 13 13:27:26 -1096.290231* 0.0001 FIRE: 14 13:27:26 -1096.290231* 0.0001 FIRE: 15 13:27:26 -1096.290231* 0.0000 FIRE: 16 13:27:26 -1096.290231* 0.0000 FIRE: 17 13:27:26 -1096.290231* 0.0000 FIRE: 18 13:27:26 -1096.290231* 0.0000 FIRE: 19 13:27:26 -1096.290231* 0.0000 FIRE: 20 13:27:26 -1096.290231* 0.0000 Optimization terminated successfully. Current function value: 1.462553 Iterations: 298 Function evaluations: 592 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.462552560167751 Vacancy Formation Energy (unrelaxed): 1.4904268507641518 Unrelaxed Cell Volume: 2838.3835765475824 Relaxed Cell Volume: 2833.546113872534 Relaxation Volume: 4.8374626750483 Relaxed Cell Vector: [12.501529877805982, -6.250764794630461, 10.826642579090779, -2.501290697393581e-06, 2.121482827781092e-05, 20.935016267175996] Unrelaxed Cell Vector: [12.507571629113661, -6.253785814556831, 10.831874770465946, 0.0, 0.0, 20.950503084195745] Relaxed Cell: [[ 1.25015299e+01 0.00000000e+00 0.00000000e+00] [-6.25076479e+00 1.08266426e+01 0.00000000e+00] [-2.50129070e-06 2.12148283e-05 2.09350163e+01]] Unrelaxed Cell: [[12.50757163 0. 0. ] [-6.25378581 10.83187477 0. ] [ 0. 0. 20.95050308]] Supercell Size: 6 Unrelaxed Cell: [[15.00908595 0. 0. ] [-7.50454298 12.99824972 0. ] [ 0. 0. 25.1406037 ]] Unrelaxed Cell Vector: [15.009085954936392, -7.504542977468196, 12.998249724559134, 0.0, 0.0, 25.14060370103489] Unrelaxed Cell Energy: -1904.53494901731 Energy of Unrelaxed Cell With Vacancy: -1904.53494901731 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:30 -1898.635876* 0.1591 FIRE: 1 13:27:30 -1898.639416* 0.1402 FIRE: 2 13:27:30 -1898.645098* 0.1050 FIRE: 3 13:27:30 -1898.650801* 0.0580 FIRE: 4 13:27:30 -1898.654732* 0.0428 FIRE: 5 13:27:30 -1898.656384* 0.0392 FIRE: 6 13:27:30 -1898.656631* 0.0696 FIRE: 7 13:27:30 -1898.656815* 0.0673 FIRE: 8 13:27:30 -1898.657157* 0.0627 FIRE: 9 13:27:30 -1898.657614* 0.0561 FIRE: 10 13:27:30 -1898.658128* 0.0477 FIRE: 11 13:27:30 -1898.658635* 0.0378 FIRE: 12 13:27:30 -1898.659078* 0.0269 FIRE: 13 13:27:30 -1898.659413* 0.0155 FIRE: 14 13:27:30 -1898.659637* 0.0085 FIRE: 15 13:27:30 -1898.659730* 0.0110 FIRE: 16 13:27:30 -1898.659733* 0.0202 FIRE: 17 13:27:30 -1898.659745* 0.0198 FIRE: 18 13:27:30 -1898.659770* 0.0192 FIRE: 19 13:27:30 -1898.659805* 0.0182 FIRE: 20 13:27:30 -1898.659849* 0.0169 FIRE: 21 13:27:30 -1898.659899* 0.0154 FIRE: 22 13:27:30 -1898.659953* 0.0136 FIRE: 23 13:27:30 -1898.660009* 0.0116 FIRE: 24 13:27:30 -1898.660069* 0.0092 FIRE: 25 13:27:30 -1898.660131* 0.0076 FIRE: 26 13:27:30 -1898.660191* 0.0062 FIRE: 27 13:27:30 -1898.660246* 0.0050 FIRE: 28 13:27:30 -1898.660293* 0.0054 FIRE: 29 13:27:30 -1898.660337* 0.0068 FIRE: 30 13:27:30 -1898.660386* 0.0088 FIRE: 31 13:27:30 -1898.660446* 0.0098 FIRE: 32 13:27:30 -1898.660523* 0.0092 FIRE: 33 13:27:30 -1898.660610* 0.0071 FIRE: 34 13:27:30 -1898.660689* 0.0040 FIRE: 35 13:27:30 -1898.660737* 0.0028 FIRE: 36 13:27:30 -1898.660748* 0.0049 FIRE: 37 13:27:30 -1898.660751* 0.0046 FIRE: 38 13:27:30 -1898.660756* 0.0041 FIRE: 39 13:27:30 -1898.660762* 0.0034 FIRE: 40 13:27:30 -1898.660768* 0.0025 FIRE: 41 13:27:30 -1898.660773* 0.0017 FIRE: 42 13:27:30 -1898.660776* 0.0012 FIRE: 43 13:27:30 -1898.660777* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462399 Iterations: 220 Function evaluations: 442 Current VFE: 1.462399187511437 Energy of Supercell: -1904.53494901731 Unrelaxed Cell Volume: 4904.726820274217 Current Relaxed Cell Volume: 4899.887244233913 Current Relaxation Volume: 4.839576040303655 Current Cell: [[ 1.50048558e+01 0.00000000e+00 0.00000000e+00] [-7.50242824e+00 1.29945860e+01 0.00000000e+00] [-2.40525283e-07 1.17788139e-04 2.51299608e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:34 -1898.663904* 0.0031 FIRE: 1 13:27:34 -1898.663905* 0.0028 FIRE: 2 13:27:34 -1898.663907* 0.0023 FIRE: 3 13:27:34 -1898.663909* 0.0016 FIRE: 4 13:27:34 -1898.663910* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462393 Iterations: 221 Function evaluations: 449 Current VFE: 1.462393259162809 Energy of Supercell: -1904.53494901731 Unrelaxed Cell Volume: 4904.726820274217 Current Relaxed Cell Volume: 4899.88310122141 Current Relaxation Volume: 4.843719052807501 Current Cell: [[ 1.50048532e+01 0.00000000e+00 0.00000000e+00] [-7.50242696e+00 1.29945842e+01 0.00000000e+00] [-3.43849906e-07 -8.35341699e-07 2.51299474e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:39 -1898.663910* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462393 Iterations: 165 Function evaluations: 357 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:42 -1898.663910* 0.0010 FIRE: 1 13:27:42 -1898.663910* 0.0010 FIRE: 2 13:27:42 -1898.663911* 0.0009 FIRE: 3 13:27:42 -1898.663911* 0.0008 FIRE: 4 13:27:42 -1898.663912* 0.0007 FIRE: 5 13:27:42 -1898.663913* 0.0006 FIRE: 6 13:27:42 -1898.663913* 0.0005 FIRE: 7 13:27:42 -1898.663914* 0.0004 FIRE: 8 13:27:42 -1898.663915* 0.0003 FIRE: 9 13:27:42 -1898.663915* 0.0002 FIRE: 10 13:27:42 -1898.663915* 0.0003 FIRE: 11 13:27:42 -1898.663916* 0.0002 FIRE: 12 13:27:42 -1898.663916* 0.0002 FIRE: 13 13:27:42 -1898.663916* 0.0002 FIRE: 14 13:27:42 -1898.663916* 0.0002 FIRE: 15 13:27:42 -1898.663916* 0.0002 FIRE: 16 13:27:42 -1898.663916* 0.0002 FIRE: 17 13:27:42 -1898.663916* 0.0001 FIRE: 18 13:27:42 -1898.663916* 0.0001 FIRE: 19 13:27:42 -1898.663916* 0.0001 FIRE: 20 13:27:42 -1898.663916* 0.0000 Optimization terminated successfully. Current function value: 1.462388 Iterations: 219 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4623876225055028 Vacancy Formation Energy (unrelaxed): 1.4904268507632423 Unrelaxed Cell Volume: 4904.726820274217 Relaxed Cell Volume: 4899.88310122141 Relaxation Volume: 4.843719052807501 Relaxed Cell Vector: [15.00485480696091, -7.50242732155548, 12.994585786547638, -3.408216161344462e-07, -8.614906592459314e-07, 25.129927297862515] Unrelaxed Cell Vector: [15.009085954936392, -7.504542977468196, 12.998249724559134, 0.0, 0.0, 25.14060370103489] Relaxed Cell: [[ 1.50048548e+01 0.00000000e+00 0.00000000e+00] [-7.50242732e+00 1.29945858e+01 0.00000000e+00] [-3.40821616e-07 -8.61490659e-07 2.51299273e+01]] Unrelaxed Cell: [[15.00908595 0. 0. ] [-7.50454298 12.99824972 0. ] [ 0. 0. 25.1406037 ]] Supercell Size: 7 Unrelaxed Cell: [[17.51060028 0. 0. ] [-8.75530014 15.16462468 0. ] [ 0. 0. 29.33070432]] Unrelaxed Cell Vector: [17.510600280759125, -8.755300140379562, 15.164624678652324, 0.0, 0.0, 29.33070431787404] Unrelaxed Cell Energy: -3024.330960708178 Energy of Unrelaxed Cell With Vacancy: -3024.330960708178 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:47 -3018.431888* 0.1591 FIRE: 1 13:27:47 -3018.435433* 0.1402 FIRE: 2 13:27:47 -3018.441134* 0.1050 FIRE: 3 13:27:47 -3018.446892* 0.0580 FIRE: 4 13:27:47 -3018.450942* 0.0431 FIRE: 5 13:27:47 -3018.452805* 0.0392 FIRE: 6 13:27:48 -3018.453347* 0.0699 FIRE: 7 13:27:48 -3018.453539* 0.0676 FIRE: 8 13:27:48 -3018.453899* 0.0630 FIRE: 9 13:27:48 -3018.454382* 0.0564 FIRE: 10 13:27:48 -3018.454927* 0.0479 FIRE: 11 13:27:48 -3018.455470* 0.0380 FIRE: 12 13:27:48 -3018.455952* 0.0271 FIRE: 13 13:27:48 -3018.456328* 0.0157 FIRE: 14 13:27:48 -3018.456597* 0.0097 FIRE: 15 13:27:48 -3018.456740* 0.0111 FIRE: 16 13:27:48 -3018.456791* 0.0199 FIRE: 17 13:27:48 -3018.456804* 0.0195 FIRE: 18 13:27:48 -3018.456830* 0.0189 FIRE: 19 13:27:48 -3018.456868* 0.0179 FIRE: 20 13:27:48 -3018.456915* 0.0166 FIRE: 21 13:27:48 -3018.456969* 0.0151 FIRE: 22 13:27:48 -3018.457028* 0.0133 FIRE: 23 13:27:48 -3018.457089* 0.0114 FIRE: 24 13:27:48 -3018.457156* 0.0091 FIRE: 25 13:27:48 -3018.457226* 0.0075 FIRE: 26 13:27:48 -3018.457296* 0.0059 FIRE: 27 13:27:48 -3018.457361* 0.0049 FIRE: 28 13:27:48 -3018.457422* 0.0054 FIRE: 29 13:27:48 -3018.457481* 0.0067 FIRE: 30 13:27:48 -3018.457544* 0.0088 FIRE: 31 13:27:48 -3018.457621* 0.0097 FIRE: 32 13:27:48 -3018.457714* 0.0091 FIRE: 33 13:27:48 -3018.457817* 0.0069 FIRE: 34 13:27:48 -3018.457911* 0.0036 FIRE: 35 13:27:48 -3018.457976* 0.0033 FIRE: 36 13:27:48 -3018.458010* 0.0051 FIRE: 37 13:27:48 -3018.458031* 0.0064 FIRE: 38 13:27:48 -3018.458051* 0.0048 FIRE: 39 13:27:48 -3018.458055* 0.0045 FIRE: 40 13:27:48 -3018.458063* 0.0040 FIRE: 41 13:27:48 -3018.458072* 0.0032 FIRE: 42 13:27:48 -3018.458082* 0.0023 FIRE: 43 13:27:48 -3018.458090* 0.0018 FIRE: 44 13:27:48 -3018.458096* 0.0015 FIRE: 45 13:27:48 -3018.458100* 0.0015 FIRE: 46 13:27:48 -3018.458103* 0.0017 FIRE: 47 13:27:48 -3018.458105* 0.0022 FIRE: 48 13:27:48 -3018.458108* 0.0024 FIRE: 49 13:27:48 -3018.458110* 0.0020 FIRE: 50 13:27:48 -3018.458110* 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: 1.462227 Iterations: 179 Function evaluations: 400 Current VFE: 1.462227261110911 Energy of Supercell: -3024.330960708178 Unrelaxed Cell Volume: 7788.524534046559 Current Relaxed Cell Volume: 7783.679479603844 Current Relaxation Volume: 4.845054442715082 Current Cell: [[ 1.75074818e+01 0.00000000e+00 0.00000000e+00] [-8.75374038e+00 1.51619246e+01 0.00000000e+00] [-2.47406721e-05 1.29207393e-04 2.93229007e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:55 -3018.460088* 0.0024 FIRE: 1 13:27:55 -3018.460089* 0.0021 FIRE: 2 13:27:55 -3018.460090* 0.0017 FIRE: 3 13:27:55 -3018.460092* 0.0011 FIRE: 4 13:27:55 -3018.460093* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462222 Iterations: 214 Function evaluations: 437 Current VFE: 1.4622220170731453 Energy of Supercell: -3024.330960708178 Unrelaxed Cell Volume: 7788.524534046559 Current Relaxed Cell Volume: 7783.675379133116 Current Relaxation Volume: 4.849154913443272 Current Cell: [[ 1.75074788e+01 0.00000000e+00 0.00000000e+00] [-8.75374029e+00 1.51619222e+01 0.00000000e+00] [-2.96719140e-05 3.07350729e-06 2.93228947e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:02 -3018.460093* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462222 Iterations: 227 Function evaluations: 446 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:07 -3018.460093* 0.0007 FIRE: 1 13:28:07 -3018.460093* 0.0007 FIRE: 2 13:28:07 -3018.460093* 0.0006 FIRE: 3 13:28:07 -3018.460094* 0.0005 FIRE: 4 13:28:07 -3018.460094* 0.0004 FIRE: 5 13:28:07 -3018.460095* 0.0003 FIRE: 6 13:28:07 -3018.460095* 0.0002 FIRE: 7 13:28:07 -3018.460095* 0.0001 FIRE: 8 13:28:07 -3018.460095* 0.0001 FIRE: 9 13:28:07 -3018.460095* 0.0001 FIRE: 10 13:28:07 -3018.460095* 0.0001 FIRE: 11 13:28:07 -3018.460095* 0.0001 FIRE: 12 13:28:07 -3018.460095* 0.0001 FIRE: 13 13:28:07 -3018.460095* 0.0001 FIRE: 14 13:28:07 -3018.460095* 0.0001 FIRE: 15 13:28:07 -3018.460095* 0.0001 FIRE: 16 13:28:07 -3018.460095* 0.0000 FIRE: 17 13:28:07 -3018.460095* 0.0000 FIRE: 18 13:28:07 -3018.460095* 0.0000 FIRE: 19 13:28:07 -3018.460095* 0.0000 FIRE: 20 13:28:07 -3018.460095* 0.0000 Optimization terminated successfully. Current function value: 1.462220 Iterations: 220 Function evaluations: 494 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.462219692326471 Vacancy Formation Energy (unrelaxed): 1.4904268507707457 Unrelaxed Cell Volume: 7788.524534046559 Relaxed Cell Volume: 7783.675379133116 Relaxation Volume: 4.849154913443272 Relaxed Cell Vector: [17.507476471124885, -8.753738201137566, 15.161918524892883, -2.979316340188564e-05, 3.1448575361671885e-06, 29.322890346336578] Unrelaxed Cell Vector: [17.510600280759125, -8.755300140379562, 15.164624678652324, 0.0, 0.0, 29.33070431787404] Relaxed Cell: [[ 1.75074765e+01 0.00000000e+00 0.00000000e+00] [-8.75373820e+00 1.51619185e+01 0.00000000e+00] [-2.97931634e-05 3.14485754e-06 2.93228903e+01]] Unrelaxed Cell: [[17.51060028 0. 0. ] [-8.75530014 15.16462468 0. ] [ 0. 0. 29.33070432]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.4904268507641518, 1.4904268507632423, 1.4904268507707457] Formation Energy By Size: [1.462552560167751, 1.4623876225055028, 1.462219692326471] Relaxation Volume By Size: [4.8374626750483, 4.843719052807501, 4.849154913443272] [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: [1.49042685 1.49042685] Fitting Results: (array([1.49042685e+00, 2.69821252e-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: [1.46255256 1.46238762] Fitting Results: (array([1.46216106, 0.04893755]), 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: [4.83746268 4.84371905] Fitting Results: (array([ 4.85231298, -1.85628791]), 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: [1.49042685 1.49042685] Fitting Results: (array([ 1.49042685e+00, -4.37730097e-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: [1.46238762 1.46221969] Fitting Results: (array([1.46193408, 0.09796544]), 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: [4.84371905 4.84915491] Fitting Results: (array([ 4.85840016, -3.17111845]), 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: [1.49042685 1.49042685 1.49042685] Fitting Results: (array([ 1.49042685e+00, -1.07910097e-09]), array([1.79521076e-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: [1.46255256 1.46238762 1.46221969] Fitting Results: (array([1.4620593 , 0.06316858]), array([1.99831161e-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: [4.83746268 4.84371905 4.84915491] Fitting Results: (array([ 4.85504185, -2.23793587]), array([1.43719702e-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: [1.49042685 1.49042685 1.49042685] Fitting Results: (array([ 1.49042685e+00, -2.93001746e-08, 1.20306828e-07]), 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: [1.46255256 1.46238762 1.46221969] Fitting Results: (array([ 1.46169611, 0.3609156 , -1.26929966]), 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: [4.83746268 4.84371905 4.84915491] Fitting Results: (array([ 4.86478188, -10.2229183 , 34.04009085]), 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: [1.49042685 1.49042685 1.49042685] Fitting Results: (array([ 1.49042685e+00, -1.57463933e-08, 2.82030051e-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: [1.46255256 1.46238762 1.46221969] Fitting Results: (array([ 1.46176141, 0.21791615, -2.97556383]), 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: [4.83746268 4.84371905 4.84915491] Fitting Results: (array([ 4.86303075, -6.3879577 , 79.79870056]), 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: [1.49042685 1.49042685 1.49042685] Fitting Results: (array([ 1.49042685e+00, -1.12729597e-08, 9.13938536e-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: [1.46255256 1.46238762 1.46221969] Fitting Results: (array([ 1.46180393, 0.1707191 , -9.64252724]), 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: [4.83746268 4.84371905 4.84915491] Fitting Results: (array([ 4.86189051, -5.12222667, 258.59339186]), 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: [[1.4904268507619933, 1.4904268507835072], [1.4904268507716383], [1.4904268508060616], [1.490426850799873], [1.4904268507958434]] Formation Energy Fits By Size: [[1.4621610597826349, 1.4619340787936292], [1.4620593047564208], [1.4616961148535432], [1.4617614114046218], [1.461803929143971]] Relaxation Volume Fits By Size: [[4.852312978300909, 4.858400156729307], [4.8550418456094295], [4.864781876049403], [4.863030752490918], [4.8618905113327475]] [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" 1.4904268507835072 "source-unit" "eV" "source-std-uncert-value" 2.324746674385367e-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" 2.501514325822732 "source-unit" "angstrom" } "host-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100616839149 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.4086457153177605 "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" 2.501514325822732 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.190100616839149 "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" [ "Co" ] } } { "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" 1.4619340787936292 "source-unit" "eV" "source-std-uncert-value" 0.00023797529541605978 } "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" 2.501514325822732 "source-unit" "angstrom" } "host-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100616839149 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.4086457153177605 "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" 2.501514325822732 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.190100616839149 "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" [ "Co" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 4.858400156729307 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007587575593743228 } "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" 2.501514325822732 "source-unit" "angstrom" } "host-b" { "source-value" 2.501514325822732 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100616839149 "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" [ "Co" ] } } ]