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: Y hcp MEAM_LAMMPS_AhmadGrohGhazisaeidi_2018_MgY__MO_135739722270_002 [3.615003998950123, 5.903276810365666] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[18.07501999 0. 0. ] [-9.03751 15.65342649 0. ] [ 0. 0. 29.51638405]] Unrelaxed Cell Vector: [18.075019994750615, -9.037509997375308, 15.653426489365703, 0.0, 0.0, 29.516384051828332] Unrelaxed Cell Energy: -1092.852788351184 Energy of Unrelaxed Cell With Vacancy: -1092.852788351184 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:33 -1086.195711* 1.0724 FIRE: 1 18:33:33 -1086.350136* 0.9645 FIRE: 2 18:33:33 -1086.590296* 0.7623 FIRE: 3 18:33:33 -1086.815815* 0.4899 FIRE: 4 18:33:33 -1086.946807* 0.2265 FIRE: 5 18:33:33 -1086.967493* 0.2812 FIRE: 6 18:33:33 -1086.972912* 0.2724 FIRE: 7 18:33:33 -1086.983055* 0.2552 FIRE: 8 18:33:33 -1086.996637* 0.2303 FIRE: 9 18:33:33 -1087.011987* 0.1988 FIRE: 10 18:33:33 -1087.027314* 0.1621 FIRE: 11 18:33:33 -1087.041003* 0.1310 FIRE: 12 18:33:34 -1087.051912* 0.1027 FIRE: 13 18:33:34 -1087.060249* 0.0855 FIRE: 14 18:33:34 -1087.065603* 0.1123 FIRE: 15 18:33:34 -1087.068825* 0.1303 FIRE: 16 18:33:34 -1087.071546* 0.1370 FIRE: 17 18:33:34 -1087.075063* 0.1262 FIRE: 18 18:33:34 -1087.079262* 0.0947 FIRE: 19 18:33:34 -1087.082234* 0.0681 FIRE: 20 18:33:34 -1087.082610* 0.0664 FIRE: 21 18:33:34 -1087.083322* 0.0630 FIRE: 22 18:33:34 -1087.084293* 0.0581 FIRE: 23 18:33:34 -1087.085421* 0.0519 FIRE: 24 18:33:34 -1087.086591* 0.0444 FIRE: 25 18:33:34 -1087.087691* 0.0360 FIRE: 26 18:33:34 -1087.088626* 0.0270 FIRE: 27 18:33:34 -1087.089391* 0.0178 FIRE: 28 18:33:34 -1087.089889* 0.0196 FIRE: 29 18:33:34 -1087.090106* 0.0265 FIRE: 30 18:33:34 -1087.090142* 0.0304 FIRE: 31 18:33:34 -1087.090173* 0.0300 FIRE: 32 18:33:34 -1087.090233* 0.0291 FIRE: 33 18:33:34 -1087.090319* 0.0279 FIRE: 34 18:33:34 -1087.090426* 0.0262 FIRE: 35 18:33:34 -1087.090548* 0.0241 FIRE: 36 18:33:34 -1087.090678* 0.0218 FIRE: 37 18:33:34 -1087.090809* 0.0191 FIRE: 38 18:33:34 -1087.090948* 0.0159 FIRE: 39 18:33:34 -1087.091085* 0.0122 FIRE: 40 18:33:34 -1087.091209* 0.0080 FIRE: 41 18:33:34 -1087.091309* 0.0071 FIRE: 42 18:33:34 -1087.091384* 0.0079 FIRE: 43 18:33:34 -1087.091442* 0.0099 FIRE: 44 18:33:34 -1087.091507* 0.0131 FIRE: 45 18:33:34 -1087.091604* 0.0148 FIRE: 46 18:33:34 -1087.091749* 0.0147 FIRE: 47 18:33:34 -1087.091939* 0.0124 FIRE: 48 18:33:34 -1087.092139* 0.0079 FIRE: 49 18:33:35 -1087.092295* 0.0039 FIRE: 50 18:33:35 -1087.092380* 0.0068 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.983056 Iterations: 218 Function evaluations: 451 Current VFE: 0.9830560164932649 Energy of Supercell: -1092.852788351184 Unrelaxed Cell Volume: 8351.247543093865 Current Relaxed Cell Volume: 8342.328319537595 Current Relaxation Volume: 8.919223556269571 Current Cell: [[ 1.81959150e+01 0.00000000e+00 0.00000000e+00] [-9.09795742e+00 1.57581247e+01 0.00000000e+00] [-1.24020405e-04 2.05542737e-04 2.90943625e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:46 -1087.498321* 0.0671 FIRE: 1 18:33:46 -1087.498725* 0.0568 FIRE: 2 18:33:46 -1087.499309* 0.0388 FIRE: 3 18:33:46 -1087.499779* 0.0201 FIRE: 4 18:33:46 -1087.499983* 0.0215 FIRE: 5 18:33:46 -1087.500025* 0.0332 FIRE: 6 18:33:46 -1087.500055* 0.0318 FIRE: 7 18:33:46 -1087.500111* 0.0291 FIRE: 8 18:33:46 -1087.500184* 0.0253 FIRE: 9 18:33:46 -1087.500262* 0.0206 FIRE: 10 18:33:46 -1087.500335* 0.0156 FIRE: 11 18:33:46 -1087.500396* 0.0112 FIRE: 12 18:33:46 -1087.500441* 0.0091 FIRE: 13 18:33:46 -1087.500475* 0.0103 FIRE: 14 18:33:46 -1087.500506* 0.0128 FIRE: 15 18:33:46 -1087.500543* 0.0146 FIRE: 16 18:33:46 -1087.500597* 0.0144 FIRE: 17 18:33:46 -1087.500669* 0.0117 FIRE: 18 18:33:46 -1087.500747* 0.0074 FIRE: 19 18:33:46 -1087.500809* 0.0065 FIRE: 20 18:33:46 -1087.500846* 0.0087 FIRE: 21 18:33:46 -1087.500872* 0.0111 FIRE: 22 18:33:46 -1087.500899* 0.0088 FIRE: 23 18:33:46 -1087.500919* 0.0080 FIRE: 24 18:33:46 -1087.500923* 0.0073 FIRE: 25 18:33:46 -1087.500931* 0.0061 FIRE: 26 18:33:47 -1087.500940* 0.0044 FIRE: 27 18:33:47 -1087.500949* 0.0030 FIRE: 28 18:33:47 -1087.500955* 0.0026 FIRE: 29 18:33:47 -1087.500960* 0.0024 FIRE: 30 18:33:47 -1087.500963* 0.0032 FIRE: 31 18:33:47 -1087.500967* 0.0034 FIRE: 32 18:33:47 -1087.500973* 0.0029 FIRE: 33 18:33:47 -1087.500978* 0.0018 FIRE: 34 18:33:47 -1087.500983* 0.0021 FIRE: 35 18:33:47 -1087.500985* 0.0017 FIRE: 36 18:33:47 -1087.500985* 0.0015 FIRE: 37 18:33:47 -1087.500985* 0.0013 FIRE: 38 18:33:47 -1087.500986* 0.0011 FIRE: 39 18:33:47 -1087.500986* 0.0009 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.980378 Iterations: 175 Function evaluations: 387 Current VFE: 0.9803777776999141 Energy of Supercell: -1092.852788351184 Unrelaxed Cell Volume: 8351.247543093865 Current Relaxed Cell Volume: 8342.335886436307 Current Relaxation Volume: 8.911656657557614 Current Cell: [[ 1.81966487e+01 0.00000000e+00 0.00000000e+00] [-9.09832413e+00 1.57587601e+01 0.00000000e+00] [-1.26939418e-04 2.06551147e-04 2.90920428e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:33:56 -1087.500999* 0.0012 FIRE: 1 18:33:56 -1087.501000* 0.0011 FIRE: 2 18:33:56 -1087.501000* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.980377 Iterations: 237 Function evaluations: 482 Current VFE: 0.9803768864626363 Energy of Supercell: -1092.852788351184 Unrelaxed Cell Volume: 8351.247543093865 Current Relaxed Cell Volume: 8342.335837271426 Current Relaxation Volume: 8.911705822438307 Current Cell: [[ 1.81966513e+01 0.00000000e+00 0.00000000e+00] [-9.09832545e+00 1.57587628e+01 0.00000000e+00] [ 6.97368223e-07 7.42780823e-07 2.90920335e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:09 -1087.501000* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.980377 Iterations: 144 Function evaluations: 326 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:16 -1087.501000* 0.0009 FIRE: 1 18:34:16 -1087.501001* 0.0008 FIRE: 2 18:34:16 -1087.501001* 0.0007 FIRE: 3 18:34:16 -1087.501001* 0.0006 FIRE: 4 18:34:16 -1087.501002* 0.0005 FIRE: 5 18:34:16 -1087.501003* 0.0004 FIRE: 6 18:34:16 -1087.501003* 0.0004 FIRE: 7 18:34:16 -1087.501004* 0.0003 FIRE: 8 18:34:16 -1087.501004* 0.0004 FIRE: 9 18:34:16 -1087.501005* 0.0005 FIRE: 10 18:34:16 -1087.501005* 0.0005 FIRE: 11 18:34:16 -1087.501006* 0.0004 FIRE: 12 18:34:16 -1087.501006* 0.0002 FIRE: 13 18:34:16 -1087.501007* 0.0002 FIRE: 14 18:34:16 -1087.501007* 0.0002 FIRE: 15 18:34:16 -1087.501007* 0.0002 FIRE: 16 18:34:16 -1087.501007* 0.0001 FIRE: 17 18:34:16 -1087.501007* 0.0001 FIRE: 18 18:34:16 -1087.501007* 0.0001 FIRE: 19 18:34:16 -1087.501007* 0.0001 FIRE: 20 18:34:16 -1087.501007* 0.0001 Optimization terminated successfully. Current function value: 0.980370 Iterations: 221 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.9803704419373389 Vacancy Formation Energy (unrelaxed): 2.2856665276374315 Unrelaxed Cell Volume: 8351.247543093865 Relaxed Cell Volume: 8342.335837271426 Relaxation Volume: 8.911705822438307 Relaxed Cell Vector: [18.19666143442825, -9.098330371552485, 15.758771142276471, 7.150368683221076e-07, 7.404583034641144e-07, 29.091980210325254] Unrelaxed Cell Vector: [18.075019994750615, -9.037509997375308, 15.653426489365703, 0.0, 0.0, 29.516384051828332] Relaxed Cell: [[ 1.81966614e+01 0.00000000e+00 0.00000000e+00] [-9.09833037e+00 1.57587711e+01 0.00000000e+00] [ 7.15036868e-07 7.40458303e-07 2.90919802e+01]] Unrelaxed Cell: [[18.07501999 0. 0. ] [-9.03751 15.65342649 0. ] [ 0. 0. 29.51638405]] Supercell Size: 6 Unrelaxed Cell: [[ 21.69002399 0. 0. ] [-10.845012 18.78411179 0. ] [ 0. 0. 35.41966086]] Unrelaxed Cell Vector: [21.690023993700738, -10.845011996850369, 18.784111787238842, 0.0, 0.0, 35.41966086219399] Unrelaxed Cell Energy: -1888.4496182708674 Energy of Unrelaxed Cell With Vacancy: -1888.4496182708674 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:28 -1881.792541* 1.0724 FIRE: 1 18:34:28 -1881.947037* 0.9645 FIRE: 2 18:34:28 -1882.187778* 0.7623 FIRE: 3 18:34:28 -1882.414725* 0.4903 FIRE: 4 18:34:28 -1882.547575* 0.1825 FIRE: 5 18:34:28 -1882.568839* 0.2415 FIRE: 6 18:34:28 -1882.573968* 0.2356 FIRE: 7 18:34:28 -1882.583543* 0.2240 FIRE: 8 18:34:28 -1882.596308* 0.2071 FIRE: 9 18:34:28 -1882.610637* 0.1853 FIRE: 10 18:34:28 -1882.624797* 0.1596 FIRE: 11 18:34:29 -1882.637252* 0.1307 FIRE: 12 18:34:29 -1882.646964* 0.0999 FIRE: 13 18:34:29 -1882.654187* 0.0762 FIRE: 14 18:34:29 -1882.658790* 0.1050 FIRE: 15 18:34:29 -1882.661916* 0.1252 FIRE: 16 18:34:29 -1882.665391* 0.1323 FIRE: 17 18:34:29 -1882.670558* 0.1226 FIRE: 18 18:34:29 -1882.677108* 0.0937 FIRE: 19 18:34:29 -1882.682523* 0.0459 FIRE: 20 18:34:29 -1882.683341* 0.0347 FIRE: 21 18:34:29 -1882.683630* 0.0331 FIRE: 22 18:34:29 -1882.684167* 0.0299 FIRE: 23 18:34:29 -1882.684877* 0.0254 FIRE: 24 18:34:29 -1882.685667* 0.0213 FIRE: 25 18:34:29 -1882.686442* 0.0212 FIRE: 26 18:34:29 -1882.687128* 0.0208 FIRE: 27 18:34:29 -1882.687682* 0.0198 FIRE: 28 18:34:29 -1882.688143* 0.0180 FIRE: 29 18:34:29 -1882.688514* 0.0148 FIRE: 30 18:34:29 -1882.688824* 0.0132 FIRE: 31 18:34:29 -1882.689088* 0.0113 FIRE: 32 18:34:29 -1882.689266* 0.0100 FIRE: 33 18:34:29 -1882.689283* 0.0093 FIRE: 34 18:34:29 -1882.689301* 0.0092 FIRE: 35 18:34:29 -1882.689337* 0.0089 FIRE: 36 18:34:29 -1882.689387* 0.0084 FIRE: 37 18:34:29 -1882.689448* 0.0078 FIRE: 38 18:34:29 -1882.689516* 0.0071 FIRE: 39 18:34:29 -1882.689586* 0.0062 FIRE: 40 18:34:29 -1882.689656* 0.0054 FIRE: 41 18:34:29 -1882.689728* 0.0049 FIRE: 42 18:34:29 -1882.689797* 0.0043 FIRE: 43 18:34:29 -1882.689861* 0.0043 FIRE: 44 18:34:29 -1882.689916* 0.0047 FIRE: 45 18:34:30 -1882.689962* 0.0046 FIRE: 46 18:34:30 -1882.690005* 0.0040 FIRE: 47 18:34:30 -1882.690050* 0.0040 FIRE: 48 18:34:30 -1882.690102* 0.0037 FIRE: 49 18:34:30 -1882.690167* 0.0040 FIRE: 50 18:34:30 -1882.690244* 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.681613 Iterations: 211 Function evaluations: 447 Current VFE: 0.6816133067743522 Energy of Supercell: -1888.4496182708674 Unrelaxed Cell Volume: 14430.955754466211 Current Relaxed Cell Volume: 14423.12858014547 Current Relaxation Volume: 7.827174320740596 Current Cell: [[ 2.18397308e+01 0.00000000e+00 0.00000000e+00] [-1.09198650e+01 1.89137620e+01 0.00000000e+00] [-5.09399355e-05 1.30972420e-04 3.49167871e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:34:46 -1883.396594* 0.0694 FIRE: 1 18:34:46 -1883.397015* 0.0586 FIRE: 2 18:34:46 -1883.397624* 0.0393 FIRE: 3 18:34:46 -1883.398118* 0.0218 FIRE: 4 18:34:46 -1883.398335* 0.0231 FIRE: 5 18:34:46 -1883.398374* 0.0329 FIRE: 6 18:34:46 -1883.398404* 0.0314 FIRE: 7 18:34:46 -1883.398459* 0.0286 FIRE: 8 18:34:46 -1883.398530* 0.0246 FIRE: 9 18:34:46 -1883.398607* 0.0197 FIRE: 10 18:34:46 -1883.398679* 0.0143 FIRE: 11 18:34:46 -1883.398737* 0.0094 FIRE: 12 18:34:46 -1883.398780* 0.0097 FIRE: 13 18:34:46 -1883.398811* 0.0110 FIRE: 14 18:34:46 -1883.398838* 0.0123 FIRE: 15 18:34:46 -1883.398872* 0.0146 FIRE: 16 18:34:47 -1883.398922* 0.0147 FIRE: 17 18:34:47 -1883.398990* 0.0123 FIRE: 18 18:34:47 -1883.399066* 0.0075 FIRE: 19 18:34:47 -1883.399130* 0.0062 FIRE: 20 18:34:47 -1883.399170* 0.0084 FIRE: 21 18:34:47 -1883.399200* 0.0110 FIRE: 22 18:34:47 -1883.399231* 0.0089 FIRE: 23 18:34:47 -1883.399262* 0.0075 FIRE: 24 18:34:47 -1883.399284* 0.0082 FIRE: 25 18:34:47 -1883.399290* 0.0075 FIRE: 26 18:34:47 -1883.399298* 0.0062 FIRE: 27 18:34:47 -1883.399308* 0.0044 FIRE: 28 18:34:47 -1883.399316* 0.0025 FIRE: 29 18:34:47 -1883.399321* 0.0030 FIRE: 30 18:34:47 -1883.399326* 0.0036 FIRE: 31 18:34:47 -1883.399332* 0.0037 FIRE: 32 18:34:47 -1883.399340* 0.0031 FIRE: 33 18:34:47 -1883.399349* 0.0021 FIRE: 34 18:34:47 -1883.399356* 0.0013 FIRE: 35 18:34:47 -1883.399360* 0.0026 FIRE: 36 18:34:47 -1883.399363* 0.0024 FIRE: 37 18:34:47 -1883.399366* 0.0014 FIRE: 38 18:34:47 -1883.399368* 0.0018 FIRE: 39 18:34:47 -1883.399368* 0.0016 FIRE: 40 18:34:47 -1883.399369* 0.0013 FIRE: 41 18:34:47 -1883.399370* 0.0010 Relaxation Completed. Steps: 41 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.678829 Iterations: 176 Function evaluations: 381 Current VFE: 0.6788290841989237 Energy of Supercell: -1888.4496182708674 Unrelaxed Cell Volume: 14430.955754466211 Current Relaxed Cell Volume: 14423.183754961754 Current Relaxation Volume: 7.771999504457199 Current Cell: [[ 2.18402716e+01 0.00000000e+00 0.00000000e+00] [-1.09201357e+01 1.89142303e+01 0.00000000e+00] [-5.14523172e-05 1.33887887e-04 3.49151916e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:01 -1883.399378* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.678829 Iterations: 288 Function evaluations: 538 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:12 -1883.399378* 0.0010 FIRE: 1 18:35:12 -1883.399379* 0.0010 FIRE: 2 18:35:12 -1883.399379* 0.0009 FIRE: 3 18:35:12 -1883.399380* 0.0008 FIRE: 4 18:35:12 -1883.399382* 0.0008 FIRE: 5 18:35:12 -1883.399383* 0.0007 FIRE: 6 18:35:12 -1883.399384* 0.0006 FIRE: 7 18:35:12 -1883.399385* 0.0005 FIRE: 8 18:35:12 -1883.399386* 0.0003 FIRE: 9 18:35:12 -1883.399387* 0.0003 FIRE: 10 18:35:12 -1883.399388* 0.0005 FIRE: 11 18:35:12 -1883.399389* 0.0007 FIRE: 12 18:35:12 -1883.399389* 0.0007 FIRE: 13 18:35:12 -1883.399390* 0.0005 FIRE: 14 18:35:12 -1883.399390* 0.0004 FIRE: 15 18:35:12 -1883.399391* 0.0003 FIRE: 16 18:35:12 -1883.399391* 0.0002 FIRE: 17 18:35:12 -1883.399391* 0.0002 FIRE: 18 18:35:12 -1883.399391* 0.0002 FIRE: 19 18:35:12 -1883.399391* 0.0002 FIRE: 20 18:35:12 -1883.399391* 0.0002 Optimization terminated successfully. Current function value: 0.678816 Iterations: 385 Function evaluations: 731 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.6788160078715464 Vacancy Formation Energy (unrelaxed): 2.2856665276374315 Unrelaxed Cell Volume: 14430.955754466211 Relaxed Cell Volume: 14423.183754961754 Relaxation Volume: 7.771999504457199 Relaxed Cell Vector: [21.8402861296644, -10.920143267118037, 18.914242218176497, -1.9195051758375922e-07, -2.7013309681360776e-07, 34.9151416601424] Unrelaxed Cell Vector: [21.690023993700738, -10.845011996850369, 18.784111787238842, 0.0, 0.0, 35.41966086219399] Relaxed Cell: [[ 2.18402861e+01 0.00000000e+00 0.00000000e+00] [-1.09201433e+01 1.89142422e+01 0.00000000e+00] [-1.91950518e-07 -2.70133097e-07 3.49151417e+01]] Unrelaxed Cell: [[ 21.69002399 0. 0. ] [-10.845012 18.78411179 0. ] [ 0. 0. 35.41966086]] Supercell Size: 7 Unrelaxed Cell: [[ 25.30502799 0. 0. ] [-12.652514 21.91479709 0. ] [ 0. 0. 41.32293767]] Unrelaxed Cell Vector: [25.30502799265086, -12.65251399632543, 21.914797085111985, 0.0, 0.0, 41.32293767255966] Unrelaxed Cell Energy: -2998.7880512355005 Energy of Unrelaxed Cell With Vacancy: -2998.7880512355005 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:26 -2992.130974* 1.0724 FIRE: 1 18:35:26 -2992.285464* 0.9645 FIRE: 2 18:35:26 -2992.526174* 0.7623 FIRE: 3 18:35:26 -2992.753114* 0.4903 FIRE: 4 18:35:26 -2992.886218* 0.1832 FIRE: 5 18:35:26 -2992.908389* 0.2332 FIRE: 6 18:35:26 -2992.913591* 0.2271 FIRE: 7 18:35:26 -2992.923302* 0.2150 FIRE: 8 18:35:26 -2992.936243* 0.1975 FIRE: 9 18:35:26 -2992.950753* 0.1751 FIRE: 10 18:35:26 -2992.965060* 0.1488 FIRE: 11 18:35:26 -2992.977577* 0.1197 FIRE: 12 18:35:26 -2992.987210* 0.0891 FIRE: 13 18:35:26 -2992.994119* 0.0768 FIRE: 14 18:35:27 -2992.998100* 0.1055 FIRE: 15 18:35:27 -2993.000322* 0.1252 FIRE: 16 18:35:27 -2993.002745* 0.1317 FIRE: 17 18:35:27 -2993.006972* 0.1213 FIRE: 18 18:35:27 -2993.013082* 0.0917 FIRE: 19 18:35:27 -2993.018989* 0.0434 FIRE: 20 18:35:27 -2993.021334* 0.0332 FIRE: 21 18:35:27 -2993.021655* 0.0320 FIRE: 22 18:35:27 -2993.022256* 0.0297 FIRE: 23 18:35:27 -2993.023061* 0.0263 FIRE: 24 18:35:27 -2993.023975* 0.0224 FIRE: 25 18:35:27 -2993.024899* 0.0194 FIRE: 26 18:35:27 -2993.025749* 0.0163 FIRE: 27 18:35:27 -2993.026472* 0.0153 FIRE: 28 18:35:27 -2993.027102* 0.0141 FIRE: 29 18:35:27 -2993.027613* 0.0119 FIRE: 30 18:35:27 -2993.028000* 0.0122 FIRE: 31 18:35:27 -2993.028261* 0.0125 FIRE: 32 18:35:27 -2993.028367* 0.0107 FIRE: 33 18:35:27 -2993.028387* 0.0105 FIRE: 34 18:35:27 -2993.028425* 0.0101 FIRE: 35 18:35:27 -2993.028479* 0.0094 FIRE: 36 18:35:27 -2993.028544* 0.0086 FIRE: 37 18:35:27 -2993.028617* 0.0077 FIRE: 38 18:35:27 -2993.028694* 0.0066 FIRE: 39 18:35:27 -2993.028768* 0.0055 FIRE: 40 18:35:27 -2993.028844* 0.0047 FIRE: 41 18:35:27 -2993.028916* 0.0041 FIRE: 42 18:35:27 -2993.028979* 0.0037 FIRE: 43 18:35:27 -2993.029029* 0.0036 FIRE: 44 18:35:27 -2993.029069* 0.0039 FIRE: 45 18:35:27 -2993.029106* 0.0040 FIRE: 46 18:35:28 -2993.029148* 0.0040 FIRE: 47 18:35:28 -2993.029203* 0.0038 FIRE: 48 18:35:28 -2993.029272* 0.0038 FIRE: 49 18:35:28 -2993.029351* 0.0038 FIRE: 50 18:35:28 -2993.029432* 0.0036 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.261161 Iterations: 217 Function evaluations: 450 Current VFE: 0.26116110314751495 Energy of Supercell: -2998.7880512355005 Unrelaxed Cell Volume: 22915.823258249588 Current Relaxed Cell Volume: 22909.499980002773 Current Relaxation Volume: 6.32327824681488 Current Cell: [[ 2.54824113e+01 0.00000000e+00 0.00000000e+00] [-1.27412068e+01 2.20684160e+01 0.00000000e+00] [-5.48095116e-05 1.36099768e-04 4.07383961e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:41 -2994.155479* 0.0687 FIRE: 1 18:35:41 -2994.155895* 0.0580 FIRE: 2 18:35:41 -2994.156498* 0.0389 FIRE: 3 18:35:42 -2994.156984* 0.0222 FIRE: 4 18:35:42 -2994.157194* 0.0227 FIRE: 5 18:35:42 -2994.157226* 0.0328 FIRE: 6 18:35:42 -2994.157256* 0.0314 FIRE: 7 18:35:42 -2994.157310* 0.0286 FIRE: 8 18:35:42 -2994.157381* 0.0246 FIRE: 9 18:35:42 -2994.157457* 0.0197 FIRE: 10 18:35:42 -2994.157528* 0.0144 FIRE: 11 18:35:42 -2994.157585* 0.0096 FIRE: 12 18:35:42 -2994.157627* 0.0096 FIRE: 13 18:35:42 -2994.157658* 0.0108 FIRE: 14 18:35:42 -2994.157683* 0.0123 FIRE: 15 18:35:42 -2994.157715* 0.0145 FIRE: 16 18:35:42 -2994.157763* 0.0147 FIRE: 17 18:35:42 -2994.157829* 0.0123 FIRE: 18 18:35:42 -2994.157902* 0.0074 FIRE: 19 18:35:42 -2994.157965* 0.0062 FIRE: 20 18:35:42 -2994.158006* 0.0080 FIRE: 21 18:35:42 -2994.158037* 0.0108 FIRE: 22 18:35:42 -2994.158070* 0.0090 FIRE: 23 18:35:42 -2994.158104* 0.0076 FIRE: 24 18:35:42 -2994.158134* 0.0080 FIRE: 25 18:35:42 -2994.158157* 0.0070 FIRE: 26 18:35:42 -2994.158163* 0.0063 FIRE: 27 18:35:42 -2994.158173* 0.0050 FIRE: 28 18:35:42 -2994.158183* 0.0032 FIRE: 29 18:35:42 -2994.158192* 0.0025 FIRE: 30 18:35:42 -2994.158199* 0.0028 FIRE: 31 18:35:43 -2994.158205* 0.0033 FIRE: 32 18:35:43 -2994.158212* 0.0034 FIRE: 33 18:35:43 -2994.158223* 0.0027 FIRE: 34 18:35:43 -2994.158234* 0.0015 FIRE: 35 18:35:43 -2994.158242* 0.0009 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258393 Iterations: 185 Function evaluations: 410 Current VFE: 0.2583928802114315 Energy of Supercell: -2998.7880512355005 Unrelaxed Cell Volume: 22915.823258249588 Current Relaxed Cell Volume: 22909.568966519662 Current Relaxation Volume: 6.254291729925171 Current Cell: [[ 2.54828217e+01 0.00000000e+00 0.00000000e+00] [-1.27414108e+01 2.20687711e+01 0.00000000e+00] [-5.59806791e-05 1.36609766e-04 4.07372073e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:35:58 -2994.158247* 0.0010 FIRE: 1 18:35:58 -2994.158248* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258392 Iterations: 270 Function evaluations: 524 Current VFE: 0.25839222831336883 Energy of Supercell: -2998.7880512355005 Unrelaxed Cell Volume: 22915.823258249588 Current Relaxed Cell Volume: 22909.567989391304 Current Relaxation Volume: 6.255268858283671 Current Cell: [[ 2.54828222e+01 0.00000000e+00 0.00000000e+00] [-1.27414128e+01 2.20687711e+01 0.00000000e+00] [ 7.27710408e-07 2.39544428e-06 4.07372048e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:20 -2994.158248* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.258392 Iterations: 166 Function evaluations: 372 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:36:35 -2994.158248* 0.0009 FIRE: 1 18:36:35 -2994.158248* 0.0007 FIRE: 2 18:36:35 -2994.158249* 0.0006 FIRE: 3 18:36:35 -2994.158251* 0.0006 FIRE: 4 18:36:35 -2994.158252* 0.0006 FIRE: 5 18:36:35 -2994.158254* 0.0006 FIRE: 6 18:36:35 -2994.158256* 0.0006 FIRE: 7 18:36:35 -2994.158259* 0.0005 FIRE: 8 18:36:35 -2994.158262* 0.0004 FIRE: 9 18:36:35 -2994.158265* 0.0004 FIRE: 10 18:36:35 -2994.158268* 0.0005 FIRE: 11 18:36:35 -2994.158272* 0.0004 FIRE: 12 18:36:35 -2994.158277* 0.0003 FIRE: 13 18:36:35 -2994.158281* 0.0004 FIRE: 14 18:36:35 -2994.158284* 0.0002 FIRE: 15 18:36:35 -2994.158287* 0.0004 FIRE: 16 18:36:35 -2994.158289* 0.0004 FIRE: 17 18:36:35 -2994.158289* 0.0003 FIRE: 18 18:36:35 -2994.158289* 0.0002 FIRE: 19 18:36:35 -2994.158290* 0.0001 FIRE: 20 18:36:36 -2994.158290* 0.0002 Optimization terminated successfully. Current function value: 0.258351 Iterations: 215 Function evaluations: 476 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.25835053958098797 Vacancy Formation Energy (unrelaxed): 2.285666527637659 Unrelaxed Cell Volume: 22915.823258249588 Relaxed Cell Volume: 22909.567989391304 Relaxation Volume: 6.255268858283671 Relaxed Cell Vector: [25.48281763106631, -12.741409184976044, 22.06876824538969, 7.50360990668469e-07, 2.4281120773592108e-06, 40.73720017164146] Unrelaxed Cell Vector: [25.30502799265086, -12.65251399632543, 21.914797085111985, 0.0, 0.0, 41.32293767255966] Relaxed Cell: [[ 2.54828176e+01 0.00000000e+00 0.00000000e+00] [-1.27414092e+01 2.20687682e+01 0.00000000e+00] [ 7.50360991e-07 2.42811208e-06 4.07372002e+01]] Unrelaxed Cell: [[ 25.30502799 0. 0. ] [-12.652514 21.91479709 0. ] [ 0. 0. 41.32293767]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.2856665276374315, 2.2856665276374315, 2.285666527637659] Formation Energy By Size: [0.9803704419373389, 0.6788160078715464, 0.25835053958098797] Relaxation Volume By Size: [8.911705822438307, 7.771999504457199, 6.255268858283671] [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: [2.28566653 2.28566653] Fitting Results: (array([ 2.28566653e+00, -1.86339387e-13]), 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: [0.98037044 0.67881601] Fitting Results: (array([ 0.26459288, 89.47219472]), 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: [8.91170582 7.7719995 ] Fitting Results: (array([ 6.20646885, 338.15462182]), 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: [2.28566653 2.28566653] Fitting Results: (array([ 2.28566653e+00, -1.32995207e-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: [0.67881601 0.25835054] Fitting Results: (array([ -0.45677183, 245.28697334]), 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: [7.7719995 6.25526886] Fitting Results: (array([ 3.67563248, 884.81527649]), 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: [2.28566653 2.28566653 2.28566653] Fitting Results: (array([ 2.28566653e+00, -3.85336090e-11]), array([1.46166874e-26]), 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: [0.98037044 0.67881601 0.25835054] Fitting Results: (array([-5.87931663e-02, 1.34699614e+02]), array([0.02018339]), 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: [8.91170582 7.7719995 6.25526886] Fitting Results: (array([ 5.07190105, 496.83052606]), array([0.24843477]), 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: [2.28566653 2.28566653 2.28566653] Fitting Results: (array([ 2.28566653e+00, -8.43801335e-10, 3.43286746e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.98037044 0.67881601 0.25835054] Fitting Results: (array([-1.21304129e+00, 1.08096473e+03, -4.03394130e+03]), 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: [8.91170582 7.7719995 6.25526886] Fitting Results: (array([ 1.02233630e+00, 3.81670756e+03, -1.41526819e+04]), 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: [2.28566653 2.28566653 2.28566653] Fitting Results: (array([ 2.28566653e+00, -4.57054085e-10, 8.04752148e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.98037044 0.67881601 0.25835054] Fitting Results: (array([-1.00552335e+00, 6.26500431e+02, -9.45659268e+03]), 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: [8.91170582 7.7719995 6.25526886] Fitting Results: (array([ 1.75039236e+00, 2.22226478e+03, -3.31775149e+04]), 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: [2.28566653 2.28566653 2.28566653] Fitting Results: (array([ 2.28566653e+00, -3.29407914e-10, 2.60785685e-08]), 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: [0.98037044 0.67881601 0.25835054] Fitting Results: (array([-8.70398389e-01, 4.76504219e+02, -3.06447644e+04]), 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: [8.91170582 7.7719995 6.25526886] Fitting Results: (array([ 2.22446484e+00, 1.69601799e+03, -1.07514108e+05]), 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: [[2.2856665276374324, 2.2856665276380466], [2.2856665276377077], [2.285666527638689], [2.285666527638513], [2.2856665276383987]] Formation Energy Fits By Size: [[0.2645928841547986, -0.45677183168484353], [-0.05879316633302848], [-1.2130412918393059], [-1.005523348505601], [-0.8703983889323426]] Relaxation Volume Fits By Size: [[6.2064688478897425, 3.6756324836893244], [5.071901051214084], [1.0223362954146984], [1.75039236148069], [2.2244648436661585]] [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" 2.2856665276380466 "source-unit" "eV" "source-std-uncert-value" 4.1688732380862355e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "host-b" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "host-c" { "source-value" 5.903276810365666 "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" [ "Y" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.371411153404767 "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" 3.615003998950123 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.903276810365666 "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" [ "Y" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -0.45677183168484353 "source-unit" "eV" "source-std-uncert-value" 0.756269461303491 } "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" 3.615003998950123 "source-unit" "angstrom" } "host-b" { "source-value" 3.615003998950123 "source-unit" "angstrom" } "host-c" { 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