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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 [2.50151431495041, 4.190100718781939] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[12.50757157 0. 0. ] [-6.25378579 10.83187472 0. ] [ 0. 0. 20.95050359]] Unrelaxed Cell Vector: [12.507571574752049, -6.2537857873760245, 10.831874723387411, 0.0, 0.0, 20.950503593909694] Unrelaxed Cell Energy: -1102.1614288293633 Energy of Unrelaxed Cell With Vacancy: -1102.1614288293633 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:14 -1096.262356* 0.1591 FIRE: 1 13:27:14 -1096.265819* 0.1403 FIRE: 2 13:27:14 -1096.271327* 0.1052 FIRE: 3 13:27:14 -1096.276737* 0.0585 FIRE: 4 13:27:14 -1096.280250* 0.0403 FIRE: 5 13:27:14 -1096.281399* 0.0385 FIRE: 6 13:27:14 -1096.281517* 0.0371 FIRE: 7 13:27:14 -1096.281740* 0.0347 FIRE: 8 13:27:14 -1096.282040* 0.0314 FIRE: 9 13:27:14 -1096.282383* 0.0273 FIRE: 10 13:27:14 -1096.282733* 0.0224 FIRE: 11 13:27:14 -1096.283057* 0.0171 FIRE: 12 13:27:14 -1096.283330* 0.0118 FIRE: 13 13:27:14 -1096.283564* 0.0094 FIRE: 14 13:27:14 -1096.283751* 0.0114 FIRE: 15 13:27:14 -1096.283908* 0.0140 FIRE: 16 13:27:14 -1096.284071* 0.0169 FIRE: 17 13:27:14 -1096.284264* 0.0168 FIRE: 18 13:27:14 -1096.284478* 0.0134 FIRE: 19 13:27:14 -1096.284654* 0.0094 FIRE: 20 13:27:14 -1096.284712* 0.0088 FIRE: 21 13:27:14 -1096.284719* 0.0085 FIRE: 22 13:27:14 -1096.284733* 0.0081 FIRE: 23 13:27:14 -1096.284750* 0.0075 FIRE: 24 13:27:14 -1096.284770* 0.0068 FIRE: 25 13:27:14 -1096.284790* 0.0060 FIRE: 26 13:27:14 -1096.284809* 0.0053 FIRE: 27 13:27:14 -1096.284824* 0.0046 FIRE: 28 13:27:14 -1096.284836* 0.0039 FIRE: 29 13:27:14 -1096.284845* 0.0032 FIRE: 30 13:27:14 -1096.284851* 0.0025 FIRE: 31 13:27:14 -1096.284854* 0.0025 FIRE: 32 13:27:14 -1096.284854* 0.0024 FIRE: 33 13:27:14 -1096.284855* 0.0023 FIRE: 34 13:27:14 -1096.284856* 0.0021 FIRE: 35 13:27:14 -1096.284857* 0.0018 FIRE: 36 13:27:14 -1096.284858* 0.0016 FIRE: 37 13:27:14 -1096.284859* 0.0013 FIRE: 38 13:27:14 -1096.284860* 0.0011 FIRE: 39 13:27:14 -1096.284861* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462574 Iterations: 207 Function evaluations: 430 Current VFE: 1.4625740028127439 Energy of Supercell: -1102.1614288293633 Unrelaxed Cell Volume: 2838.3836209309407 Current Relaxed Cell Volume: 2833.560690829029 Current Relaxation Volume: 4.822930101911425 Current Cell: [[ 1.25015437e+01 0.00000000e+00 0.00000000e+00] [-6.25077109e+00 1.08266545e+01 0.00000000e+00] [-4.51087929e-05 1.05958787e-04 2.09350786e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:17 -1096.290209* 0.0053 FIRE: 1 13:27:17 -1096.290212* 0.0048 FIRE: 2 13:27:17 -1096.290216* 0.0040 FIRE: 3 13:27:17 -1096.290221* 0.0028 FIRE: 4 13:27:17 -1096.290225* 0.0015 FIRE: 5 13:27:17 -1096.290227* 0.0013 FIRE: 6 13:27:17 -1096.290227* 0.0013 FIRE: 7 13:27:17 -1096.290228* 0.0013 FIRE: 8 13:27:17 -1096.290228* 0.0012 FIRE: 9 13:27:17 -1096.290228* 0.0012 FIRE: 10 13:27:17 -1096.290228* 0.0011 FIRE: 11 13:27:17 -1096.290229* 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462554 Iterations: 279 Function evaluations: 540 Current VFE: 1.462554479158598 Energy of Supercell: -1102.1614288293633 Unrelaxed Cell Volume: 2838.3836209309407 Current Relaxed Cell Volume: 2833.5461510977707 Current Relaxation Volume: 4.837469833169962 Current Cell: [[ 1.25015269e+01 0.00000000e+00 0.00000000e+00] [-6.25076312e+00 1.08266399e+01 0.00000000e+00] [-6.59240027e-05 1.38739454e-05 2.09350276e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:20 -1096.290229* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462554 Iterations: 216 Function evaluations: 429 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:22 -1096.290229* 0.0010 FIRE: 1 13:27:22 -1096.290229* 0.0009 FIRE: 2 13:27:22 -1096.290229* 0.0008 FIRE: 3 13:27:22 -1096.290229* 0.0006 FIRE: 4 13:27:22 -1096.290230* 0.0004 FIRE: 5 13:27:22 -1096.290230* 0.0004 FIRE: 6 13:27:22 -1096.290230* 0.0005 FIRE: 7 13:27:22 -1096.290230* 0.0005 FIRE: 8 13:27:22 -1096.290230* 0.0004 FIRE: 9 13:27:22 -1096.290230* 0.0002 FIRE: 10 13:27:22 -1096.290231* 0.0001 FIRE: 11 13:27:22 -1096.290231* 0.0001 FIRE: 12 13:27:22 -1096.290231* 0.0001 FIRE: 13 13:27:22 -1096.290231* 0.0001 FIRE: 14 13:27:22 -1096.290231* 0.0001 FIRE: 15 13:27:22 -1096.290231* 0.0000 FIRE: 16 13:27:22 -1096.290231* 0.0000 FIRE: 17 13:27:22 -1096.290231* 0.0000 FIRE: 18 13:27:22 -1096.290231* 0.0000 FIRE: 19 13:27:22 -1096.290231* 0.0000 FIRE: 20 13:27:22 -1096.290231* 0.0000 Optimization terminated successfully. Current function value: 1.462553 Iterations: 311 Function evaluations: 622 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.4625525605233634 Vacancy Formation Energy (unrelaxed): 1.4904269710807512 Unrelaxed Cell Volume: 2838.3836209309407 Relaxed Cell Volume: 2833.5461510977707 Relaxation Volume: 4.837469833169962 Relaxed Cell Vector: [12.501529895830197, -6.250764938174663, 10.826642620418552, -5.362595658186526e-06, 2.5713402565171166e-05, 20.935016527230356] Unrelaxed Cell Vector: [12.507571574752049, -6.2537857873760245, 10.831874723387411, 0.0, 0.0, 20.950503593909694] Relaxed Cell: [[ 1.25015299e+01 0.00000000e+00 0.00000000e+00] [-6.25076494e+00 1.08266426e+01 0.00000000e+00] [-5.36259566e-06 2.57134026e-05 2.09350165e+01]] Unrelaxed Cell: [[12.50757157 0. 0. ] [-6.25378579 10.83187472 0. ] [ 0. 0. 20.95050359]] Supercell Size: 6 Unrelaxed Cell: [[15.00908589 0. 0. ] [-7.50454294 12.99824967 0. ] [ 0. 0. 25.14060431]] Unrelaxed Cell Vector: [15.00908588970246, -7.50454294485123, 12.998249668064894, 0.0, 0.0, 25.140604312691636] Unrelaxed Cell Energy: -1904.5349490171898 Energy of Unrelaxed Cell With Vacancy: -1904.5349490171898 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:27 -1898.635876* 0.1591 FIRE: 1 13:27:27 -1898.639416* 0.1402 FIRE: 2 13:27:27 -1898.645098* 0.1050 FIRE: 3 13:27:27 -1898.650800* 0.0580 FIRE: 4 13:27:27 -1898.654732* 0.0428 FIRE: 5 13:27:27 -1898.656384* 0.0392 FIRE: 6 13:27:27 -1898.656631* 0.0696 FIRE: 7 13:27:27 -1898.656815* 0.0673 FIRE: 8 13:27:27 -1898.657157* 0.0627 FIRE: 9 13:27:27 -1898.657614* 0.0561 FIRE: 10 13:27:27 -1898.658128* 0.0477 FIRE: 11 13:27:27 -1898.658635* 0.0378 FIRE: 12 13:27:27 -1898.659078* 0.0269 FIRE: 13 13:27:27 -1898.659413* 0.0155 FIRE: 14 13:27:27 -1898.659637* 0.0085 FIRE: 15 13:27:27 -1898.659730* 0.0110 FIRE: 16 13:27:27 -1898.659733* 0.0202 FIRE: 17 13:27:27 -1898.659745* 0.0198 FIRE: 18 13:27:27 -1898.659770* 0.0192 FIRE: 19 13:27:27 -1898.659805* 0.0182 FIRE: 20 13:27:27 -1898.659848* 0.0169 FIRE: 21 13:27:27 -1898.659899* 0.0154 FIRE: 22 13:27:27 -1898.659953* 0.0136 FIRE: 23 13:27:27 -1898.660009* 0.0116 FIRE: 24 13:27:27 -1898.660069* 0.0092 FIRE: 25 13:27:27 -1898.660131* 0.0076 FIRE: 26 13:27:27 -1898.660191* 0.0062 FIRE: 27 13:27:27 -1898.660245* 0.0050 FIRE: 28 13:27:27 -1898.660293* 0.0054 FIRE: 29 13:27:27 -1898.660337* 0.0068 FIRE: 30 13:27:27 -1898.660385* 0.0088 FIRE: 31 13:27:27 -1898.660446* 0.0098 FIRE: 32 13:27:27 -1898.660523* 0.0092 FIRE: 33 13:27:27 -1898.660610* 0.0071 FIRE: 34 13:27:27 -1898.660689* 0.0040 FIRE: 35 13:27:27 -1898.660737* 0.0028 FIRE: 36 13:27:27 -1898.660748* 0.0049 FIRE: 37 13:27:27 -1898.660751* 0.0046 FIRE: 38 13:27:27 -1898.660756* 0.0041 FIRE: 39 13:27:27 -1898.660761* 0.0034 FIRE: 40 13:27:27 -1898.660767* 0.0025 FIRE: 41 13:27:27 -1898.660773* 0.0017 FIRE: 42 13:27:27 -1898.660776* 0.0012 FIRE: 43 13:27:27 -1898.660777* 0.0010 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462399 Iterations: 229 Function evaluations: 460 Current VFE: 1.4623991880212088 Energy of Supercell: -1904.5349490171898 Unrelaxed Cell Volume: 4904.726896968669 Current Relaxed Cell Volume: 4899.887248628728 Current Relaxation Volume: 4.83964833994105 Current Cell: [[ 1.50048563e+01 0.00000000e+00 0.00000000e+00] [-7.50242880e+00 1.29945857e+01 0.00000000e+00] [ 1.17469927e-04 -1.36506643e-07 2.51299606e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:32 -1898.663904* 0.0031 FIRE: 1 13:27:32 -1898.663905* 0.0028 FIRE: 2 13:27:32 -1898.663907* 0.0023 FIRE: 3 13:27:32 -1898.663909* 0.0016 FIRE: 4 13:27:32 -1898.663910* 0.0010 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462393 Iterations: 226 Function evaluations: 448 Current VFE: 1.462393259547298 Energy of Supercell: -1904.5349490171898 Unrelaxed Cell Volume: 4904.726896968669 Current Relaxed Cell Volume: 4899.8831999278955 Current Relaxation Volume: 4.8436970407738045 Current Cell: [[ 1.50048532e+01 0.00000000e+00 0.00000000e+00] [-7.50242721e+00 1.29945843e+01 0.00000000e+00] [ 1.66863789e-06 -2.27647357e-07 2.51299477e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:36 -1898.663910* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462393 Iterations: 153 Function evaluations: 342 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:38 -1898.663910* 0.0010 FIRE: 1 13:27:38 -1898.663910* 0.0010 FIRE: 2 13:27:38 -1898.663911* 0.0009 FIRE: 3 13:27:38 -1898.663911* 0.0008 FIRE: 4 13:27:38 -1898.663912* 0.0007 FIRE: 5 13:27:38 -1898.663913* 0.0006 FIRE: 6 13:27:38 -1898.663913* 0.0005 FIRE: 7 13:27:39 -1898.663914* 0.0004 FIRE: 8 13:27:39 -1898.663915* 0.0003 FIRE: 9 13:27:39 -1898.663915* 0.0002 FIRE: 10 13:27:39 -1898.663915* 0.0003 FIRE: 11 13:27:39 -1898.663916* 0.0002 FIRE: 12 13:27:39 -1898.663916* 0.0002 FIRE: 13 13:27:39 -1898.663916* 0.0002 FIRE: 14 13:27:39 -1898.663916* 0.0002 FIRE: 15 13:27:39 -1898.663916* 0.0002 FIRE: 16 13:27:39 -1898.663916* 0.0002 FIRE: 17 13:27:39 -1898.663916* 0.0001 FIRE: 18 13:27:39 -1898.663916* 0.0001 FIRE: 19 13:27:39 -1898.663916* 0.0001 FIRE: 20 13:27:39 -1898.663916* 0.0000 Optimization terminated successfully. Current function value: 1.462388 Iterations: 216 Function evaluations: 489 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.4623876227515211 Vacancy Formation Energy (unrelaxed): 1.4904269710762037 Unrelaxed Cell Volume: 4904.726896968669 Relaxed Cell Volume: 4899.8831999278955 Relaxation Volume: 4.8436970407738045 Relaxed Cell Vector: [15.00485483731907, -7.502427720454688, 12.994585883767794, 1.7281423346331758e-06, -2.3172065169879879e-07, 25.129927753700414] Unrelaxed Cell Vector: [15.00908588970246, -7.50454294485123, 12.998249668064894, 0.0, 0.0, 25.140604312691636] Relaxed Cell: [[ 1.50048548e+01 0.00000000e+00 0.00000000e+00] [-7.50242772e+00 1.29945859e+01 0.00000000e+00] [ 1.72814233e-06 -2.31720652e-07 2.51299278e+01]] Unrelaxed Cell: [[15.00908589 0. 0. ] [-7.50454294 12.99824967 0. ] [ 0. 0. 25.14060431]] Supercell Size: 7 Unrelaxed Cell: [[17.5106002 0. 0. ] [-8.7553001 15.16462461 0. ] [ 0. 0. 29.33070503]] Unrelaxed Cell Vector: [17.51060020465287, -8.755300102326435, 15.164624612742376, 0.0, 0.0, 29.330705031473574] Unrelaxed Cell Energy: -3024.3309607074575 Energy of Unrelaxed Cell With Vacancy: -3024.3309607074575 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:42 -3018.431888* 0.1591 FIRE: 1 13:27:42 -3018.435433* 0.1402 FIRE: 2 13:27:42 -3018.441134* 0.1050 FIRE: 3 13:27:42 -3018.446892* 0.0580 FIRE: 4 13:27:42 -3018.450942* 0.0431 FIRE: 5 13:27:42 -3018.452805* 0.0392 FIRE: 6 13:27:42 -3018.453347* 0.0699 FIRE: 7 13:27:42 -3018.453539* 0.0676 FIRE: 8 13:27:42 -3018.453899* 0.0630 FIRE: 9 13:27:42 -3018.454382* 0.0564 FIRE: 10 13:27:43 -3018.454927* 0.0479 FIRE: 11 13:27:43 -3018.455470* 0.0380 FIRE: 12 13:27:43 -3018.455952* 0.0271 FIRE: 13 13:27:43 -3018.456328* 0.0157 FIRE: 14 13:27:43 -3018.456597* 0.0097 FIRE: 15 13:27:43 -3018.456739* 0.0111 FIRE: 16 13:27:43 -3018.456791* 0.0199 FIRE: 17 13:27:43 -3018.456804* 0.0195 FIRE: 18 13:27:43 -3018.456830* 0.0189 FIRE: 19 13:27:43 -3018.456868* 0.0179 FIRE: 20 13:27:43 -3018.456915* 0.0166 FIRE: 21 13:27:43 -3018.456969* 0.0151 FIRE: 22 13:27:43 -3018.457028* 0.0133 FIRE: 23 13:27:43 -3018.457089* 0.0114 FIRE: 24 13:27:43 -3018.457156* 0.0091 FIRE: 25 13:27:43 -3018.457226* 0.0075 FIRE: 26 13:27:43 -3018.457296* 0.0059 FIRE: 27 13:27:43 -3018.457361* 0.0049 FIRE: 28 13:27:43 -3018.457422* 0.0054 FIRE: 29 13:27:43 -3018.457481* 0.0067 FIRE: 30 13:27:43 -3018.457544* 0.0088 FIRE: 31 13:27:43 -3018.457621* 0.0097 FIRE: 32 13:27:43 -3018.457714* 0.0091 FIRE: 33 13:27:43 -3018.457817* 0.0069 FIRE: 34 13:27:43 -3018.457911* 0.0036 FIRE: 35 13:27:43 -3018.457976* 0.0033 FIRE: 36 13:27:43 -3018.458010* 0.0051 FIRE: 37 13:27:43 -3018.458031* 0.0064 FIRE: 38 13:27:43 -3018.458051* 0.0048 FIRE: 39 13:27:43 -3018.458055* 0.0045 FIRE: 40 13:27:43 -3018.458062* 0.0040 FIRE: 41 13:27:43 -3018.458072* 0.0032 FIRE: 42 13:27:43 -3018.458081* 0.0023 FIRE: 43 13:27:43 -3018.458090* 0.0018 FIRE: 44 13:27:43 -3018.458096* 0.0015 FIRE: 45 13:27:43 -3018.458100* 0.0015 FIRE: 46 13:27:43 -3018.458103* 0.0017 FIRE: 47 13:27:43 -3018.458105* 0.0022 FIRE: 48 13:27:43 -3018.458108* 0.0024 FIRE: 49 13:27:43 -3018.458110* 0.0020 FIRE: 50 13:27:43 -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: 180 Function evaluations: 399 Current VFE: 1.4622272611031804 Energy of Supercell: -3024.3309607074575 Unrelaxed Cell Volume: 7788.524655834509 Current Relaxed Cell Volume: 7783.67986084227 Current Relaxation Volume: 4.844794992239258 Current Cell: [[ 1.75074828e+01 0.00000000e+00 0.00000000e+00] [-8.75374126e+00 1.51619243e+01 0.00000000e+00] [-2.47716159e-05 1.29249084e-04 2.93229009e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:47 -3018.460088* 0.0024 FIRE: 1 13:27:47 -3018.460089* 0.0021 FIRE: 2 13:27:47 -3018.460090* 0.0017 FIRE: 3 13:27:47 -3018.460092* 0.0011 FIRE: 4 13:27:47 -3018.460093* 0.0007 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462222 Iterations: 224 Function evaluations: 447 Current VFE: 1.4622220171249865 Energy of Supercell: -3024.3309607074575 Unrelaxed Cell Volume: 7788.524655834509 Current Relaxed Cell Volume: 7783.675316326103 Current Relaxation Volume: 4.849339508406047 Current Cell: [[ 1.75074785e+01 0.00000000e+00 0.00000000e+00] [-8.75373911e+00 1.51619220e+01 0.00000000e+00] [-3.02749930e-05 7.81858476e-07 2.93228954e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:53 -3018.460093* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.462222 Iterations: 212 Function evaluations: 434 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:58 -3018.460093* 0.0007 FIRE: 1 13:27:58 -3018.460093* 0.0007 FIRE: 2 13:27:58 -3018.460093* 0.0006 FIRE: 3 13:27:58 -3018.460094* 0.0005 FIRE: 4 13:27:58 -3018.460094* 0.0004 FIRE: 5 13:27:58 -3018.460095* 0.0003 FIRE: 6 13:27:58 -3018.460095* 0.0002 FIRE: 7 13:27:58 -3018.460095* 0.0001 FIRE: 8 13:27:58 -3018.460095* 0.0001 FIRE: 9 13:27:58 -3018.460095* 0.0001 FIRE: 10 13:27:58 -3018.460095* 0.0001 FIRE: 11 13:27:58 -3018.460095* 0.0001 FIRE: 12 13:27:58 -3018.460095* 0.0001 FIRE: 13 13:27:58 -3018.460095* 0.0001 FIRE: 14 13:27:58 -3018.460095* 0.0001 FIRE: 15 13:27:58 -3018.460095* 0.0001 FIRE: 16 13:27:58 -3018.460095* 0.0000 FIRE: 17 13:27:58 -3018.460095* 0.0000 FIRE: 18 13:27:58 -3018.460095* 0.0000 FIRE: 19 13:27:58 -3018.460095* 0.0000 FIRE: 20 13:27:58 -3018.460095* 0.0000 Optimization terminated successfully. Current function value: 1.462220 Iterations: 198 Function evaluations: 461 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.4622196921918658 Vacancy Formation Energy (unrelaxed): 1.4904269710768858 Unrelaxed Cell Volume: 7788.524655834509 Relaxed Cell Volume: 7783.675316326103 Relaxation Volume: 4.849339508406047 Relaxed Cell Vector: [17.507476250786933, -8.753738518259976, 15.161919141816853, -3.018377377832365e-05, 8.007614858526598e-07, 29.322891539717823] Unrelaxed Cell Vector: [17.51060020465287, -8.755300102326435, 15.164624612742376, 0.0, 0.0, 29.330705031473574] Relaxed Cell: [[ 1.75074763e+01 0.00000000e+00 0.00000000e+00] [-8.75373852e+00 1.51619191e+01 0.00000000e+00] [-3.01837738e-05 8.00761486e-07 2.93228915e+01]] Unrelaxed Cell: [[17.5106002 0. 0. ] [-8.7553001 15.16462461 0. ] [ 0. 0. 29.33070503]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.4904269710807512, 1.4904269710762037, 1.4904269710768858] Formation Energy By Size: [1.4625525605233634, 1.4623876227515211, 1.4622196921918658] Relaxation Volume By Size: [4.837469833169962, 4.8436970407738045, 4.849339508406047] [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: [1.49042697 1.49042697] Fitting Results: (array([1.49042697e+00, 1.34919943e-09]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.46255256 1.46238762] Fitting Results: (array([1.46216106, 0.04893758]), 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: [4.83746983 4.84369704] Fitting Results: (array([ 4.8522509 , -1.84763303]), 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: [1.49042697 1.49042697] Fitting Results: (array([ 1.49042697e+00, -3.98069679e-10]), 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, 0.09796566]), 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: [4.84369704 4.84933951] Fitting Results: (array([ 4.85893615, -3.29164679]), 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: [1.49042697 1.49042697 1.49042697] Fitting Results: (array([1.49042697e+00, 8.42080920e-10]), array([2.53765969e-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: [1.46255256 1.46238762 1.46221969] Fitting Results: (array([1.4620593 , 0.06316867]), array([1.99832706e-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: [4.83746983 4.84369704 4.84933951] Fitting Results: (array([ 4.85524788, -2.26677823]), array([1.73348228e-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: [1.49042697 1.49042697 1.49042697] Fitting Results: (array([ 1.49042697e+00, -9.76833726e-09, 4.52323599e-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: [1.46255256 1.46238762 1.46221969] Fitting Results: (array([ 1.46169611, 0.36091683, -1.26930456]), 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: [4.83746983 4.84369704 4.84933951] Fitting Results: (array([ 4.86594487, -11.03629198, 37.38455879]), 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: [1.49042697 1.49042697 1.49042697] Fitting Results: (array([ 1.49042697e+00, -4.67245434e-09, 1.06036249e-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, 0.21791683, -2.97557534]), 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: [4.83746983 4.84369704 4.84933951] Fitting Results: (array([ 4.8640217 , -6.82454324, 87.63899089]), 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: [1.49042697 1.49042697 1.49042697] Fitting Results: (array([ 1.49042697e+00, -2.99055513e-09, 3.43618042e-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, 0.1707196 , -9.64256452]), 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: [4.83746983 4.84369704 4.84933951] Fitting Results: (array([ 4.86276943, -5.43445306, 284.00041297]), 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: [[1.4904269710699574, 1.4904269710780458], [1.4904269710735836], [1.4904269710865257], [1.490426971084199], [1.4904269710826843]] Formation Energy Fits By Size: [[1.4621610598781118, 1.4619340780116645], [1.4620593044585424], [1.46169611315168], [1.461761409955176], [1.4618039278588861]] Relaxation Volume Fits By Size: [[4.852250897372489, 4.858936146268758], [4.855247878219517], [4.86594487495033], [4.864021702009977], [4.862769431186345]] [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" 1.4904269710780458 "source-unit" "eV" "source-std-uncert-value" 2.324933120705285e-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" 2.50151431495041 "source-unit" "angstrom" } "host-b" { "source-value" 2.50151431495041 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100718781939 "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" 4.408645715316961 "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" 2.50151431495041 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50151431495041 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.190100718781939 "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" 1.4619340780116645 "source-unit" "eV" "source-std-uncert-value" 0.00023797621709220179 } "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" 2.50151431495041 "source-unit" "angstrom" } "host-b" { "source-value" 2.50151431495041 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100718781939 "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" 4.408645715316961 "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" 2.50151431495041 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50151431495041 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.190100718781939 "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" 4.858936146268758 "source-unit" "angstrom^3" "source-std-uncert-value" 0.007836695054073143 } "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" 2.50151431495041 "source-unit" "angstrom" } "host-b" { "source-value" 2.50151431495041 "source-unit" "angstrom" } "host-c" { "source-value" 4.190100718781939 "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" ] } } ]