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: Si diamond MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 [5.427092581987381] CELL_SIZE_MIN: 3 CELL_SIZE_MAX: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Supercell Size: 3 Unrelaxed Cell: [[16.28127775 0. 0. ] [ 0. 16.28127775 0. ] [ 0. 0. 16.28127775]] Unrelaxed Cell Vector: [16.281277745962143, 0.0, 16.281277745962143, 0.0, 0.0, 16.281277745962143] Unrelaxed Cell Energy: -1000.0800000097296 Energy of Unrelaxed Cell With Vacancy: -1000.0800000097296 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:33 -991.838475* 0.6439 FIRE: 1 16:11:33 -991.866915* 0.5900 FIRE: 2 16:11:33 -991.909044* 0.4908 FIRE: 3 16:11:33 -991.946741* 0.3618 FIRE: 4 16:11:33 -992.021258* 2.6855 FIRE: 5 16:11:33 -990.353160* 0.6729 FIRE: 6 16:11:33 -990.369465* 0.6428 FIRE: 7 16:11:33 -990.399510* 0.5842 FIRE: 8 16:11:33 -990.501339* 20.1327 FIRE: 9 16:11:33 -991.953207* 0.3383 FIRE: 10 16:11:33 -991.953760* 0.3440 FIRE: 11 16:11:33 -991.954875* 0.3572 FIRE: 12 16:11:33 -991.956584* 0.3819 FIRE: 13 16:11:33 -991.958971* 0.4258 FIRE: 14 16:11:33 -991.962235* 0.5029 FIRE: 15 16:11:33 -991.966844* 0.6390 FIRE: 16 16:11:33 -991.973901* 0.8840 FIRE: 17 16:11:33 -991.987993* 1.4057 FIRE: 18 16:11:33 -992.024506* 2.6392 FIRE: 19 16:11:33 -992.153242* 5.4939 FIRE: 20 16:11:33 -992.402421* 4.9287 FIRE: 21 16:11:33 -992.423127* 1.4148 FIRE: 22 16:11:33 -992.420231* 1.9959 FIRE: 23 16:11:33 -992.421531* 1.7697 FIRE: 24 16:11:33 -992.423565* 1.3240 FIRE: 25 16:11:33 -992.425405* 0.6822 FIRE: 26 16:11:33 -992.426159* 0.2017 FIRE: 27 16:11:33 -992.425698* 0.8108 FIRE: 28 16:11:33 -992.425763* 0.7802 FIRE: 29 16:11:33 -992.425884* 0.7203 FIRE: 30 16:11:33 -992.426046* 0.6339 FIRE: 31 16:11:33 -992.426231* 0.5250 FIRE: 32 16:11:33 -992.426418* 0.3988 FIRE: 33 16:11:33 -992.426589* 0.2613 FIRE: 34 16:11:33 -992.426732* 0.1980 FIRE: 35 16:11:33 -992.426853* 0.1969 FIRE: 36 16:11:33 -992.426954* 0.1955 FIRE: 37 16:11:33 -992.427056* 0.2914 FIRE: 38 16:11:33 -992.427194* 0.3719 FIRE: 39 16:11:33 -992.427409* 0.3993 FIRE: 40 16:11:33 -992.427728* 0.3614 FIRE: 41 16:11:33 -992.428146* 0.2504 FIRE: 42 16:11:33 -992.428614* 0.1849 FIRE: 43 16:11:33 -992.429081* 0.1822 FIRE: 44 16:11:33 -992.429583* 0.2864 FIRE: 45 16:11:33 -992.430246* 0.2997 FIRE: 46 16:11:33 -992.431102* 0.1676 FIRE: 47 16:11:33 -992.432009* 0.1598 FIRE: 48 16:11:33 -992.432975* 0.2718 FIRE: 49 16:11:33 -992.434192* 0.1531 FIRE: 50 16:11:33 -992.435467* 0.1741 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.014433 Iterations: 357 Function evaluations: 636 Current VFE: 3.0144333990667747 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4316.561366010939 Current Relaxation Volume: -0.720179034738976 Current Cell: [[ 1.62821831e+01 0.00000000e+00 0.00000000e+00] [-1.08578914e-07 1.62821833e+01 0.00000000e+00] [ 1.23253916e-07 2.97097492e-08 1.62821835e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:35 -992.435567* 0.4066 FIRE: 1 16:11:35 -992.397046* 4.7216 FIRE: 2 16:11:35 -992.124240* 22.7543 FIRE: 3 16:11:35 -992.344214* 6.0933 FIRE: 4 16:11:35 -992.366695* 5.6807 FIRE: 5 16:11:35 -992.404283* 4.4181 FIRE: 6 16:11:35 -992.435519* 1.4954 FIRE: 7 16:11:35 -992.426106* 3.5707 FIRE: 8 16:11:35 -992.428019* 3.2629 FIRE: 9 16:11:35 -992.431209* 2.6897 FIRE: 10 16:11:35 -992.434659* 1.9255 FIRE: 11 16:11:35 -992.437348* 1.0593 FIRE: 12 16:11:35 -992.438582* 0.1779 FIRE: 13 16:11:35 -992.438212* 0.6244 FIRE: 14 16:11:35 -992.438229* 0.6146 FIRE: 15 16:11:35 -992.438261* 0.5951 FIRE: 16 16:11:35 -992.438307* 0.5662 FIRE: 17 16:11:35 -992.438364* 0.5283 FIRE: 18 16:11:35 -992.438429* 0.4819 FIRE: 19 16:11:35 -992.438498* 0.4276 FIRE: 20 16:11:35 -992.438568* 0.3664 FIRE: 21 16:11:35 -992.438641* 0.2918 FIRE: 22 16:11:35 -992.438712* 0.2030 FIRE: 23 16:11:35 -992.438772* 0.1031 FIRE: 24 16:11:35 -992.438816* 0.1032 FIRE: 25 16:11:35 -992.438840* 0.1226 FIRE: 26 16:11:35 -992.438854* 0.2193 FIRE: 27 16:11:35 -992.438874* 0.2902 FIRE: 28 16:11:35 -992.438921* 0.3247 FIRE: 29 16:11:35 -992.439012* 0.3132 FIRE: 30 16:11:35 -992.439148* 0.2490 FIRE: 31 16:11:35 -992.439311* 0.1323 FIRE: 32 16:11:35 -992.439464* 0.0968 FIRE: 33 16:11:35 -992.439594* 0.1660 FIRE: 34 16:11:35 -992.439746* 0.2444 FIRE: 35 16:11:35 -992.439980* 0.2186 FIRE: 36 16:11:35 -992.440283* 0.0883 FIRE: 37 16:11:35 -992.440571* 0.1249 FIRE: 38 16:11:35 -992.440879* 0.2204 FIRE: 39 16:11:35 -992.441312* 0.1060 FIRE: 40 16:11:35 -992.441745* 0.1449 FIRE: 41 16:11:35 -992.442224* 0.1833 FIRE: 42 16:11:35 -992.442790* 0.0881 FIRE: 43 16:11:35 -992.443352* 0.1552 FIRE: 44 16:11:35 -992.443945* 0.1792 FIRE: 45 16:11:35 -992.444584* 0.0369 FIRE: 46 16:11:35 -992.445163* 0.1344 FIRE: 47 16:11:35 -992.445567* 0.3718 FIRE: 48 16:11:35 -992.445562* 0.7505 FIRE: 49 16:11:35 -992.446182* 0.0580 FIRE: 50 16:11:35 -992.445750* 0.6225 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.003611 Iterations: 177 Function evaluations: 372 Current VFE: 3.003610839981775 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.396650225066 Current Relaxation Volume: -2.5554632488656353 Current Cell: [[ 1.62844904e+01 0.00000000e+00 0.00000000e+00] [-1.10944971e-07 1.62844906e+01 0.00000000e+00] [ 1.26325233e-07 3.00766861e-08 1.62844906e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:36 -992.446389* 0.0463 FIRE: 1 16:11:36 -992.445864* 0.7915 FIRE: 2 16:11:36 -992.438862* 2.3940 FIRE: 3 16:11:36 -992.446579* 0.0836 FIRE: 4 16:11:36 -992.438369* 2.9015 FIRE: 5 16:11:36 -992.442755* 1.9426 FIRE: 6 16:11:36 -992.446377* 0.4746 FIRE: 7 16:11:36 -992.445541* 0.9514 FIRE: 8 16:11:36 -992.445678* 0.8916 FIRE: 9 16:11:36 -992.445919* 0.7748 FIRE: 10 16:11:36 -992.446203* 0.6064 FIRE: 11 16:11:36 -992.446457* 0.3952 FIRE: 12 16:11:36 -992.446615* 0.1530 FIRE: 13 16:11:36 -992.446633* 0.1038 FIRE: 14 16:11:36 -992.446634* 0.1020 FIRE: 15 16:11:36 -992.446635* 0.0984 FIRE: 16 16:11:36 -992.446636* 0.0932 FIRE: 17 16:11:36 -992.446638* 0.0863 FIRE: 18 16:11:36 -992.446640* 0.0779 FIRE: 19 16:11:36 -992.446643* 0.0683 FIRE: 20 16:11:36 -992.446645* 0.0576 FIRE: 21 16:11:36 -992.446648* 0.0448 FIRE: 22 16:11:36 -992.446650* 0.0298 FIRE: 23 16:11:36 -992.446653* 0.0232 FIRE: 24 16:11:36 -992.446656* 0.0231 FIRE: 25 16:11:36 -992.446658* 0.0231 FIRE: 26 16:11:36 -992.446661* 0.0361 FIRE: 27 16:11:36 -992.446664* 0.0465 FIRE: 28 16:11:36 -992.446669* 0.0507 FIRE: 29 16:11:36 -992.446676* 0.0471 FIRE: 30 16:11:36 -992.446685* 0.0347 FIRE: 31 16:11:36 -992.446695* 0.0224 FIRE: 32 16:11:36 -992.446706* 0.0222 FIRE: 33 16:11:36 -992.446718* 0.0319 FIRE: 34 16:11:36 -992.446733* 0.0393 FIRE: 35 16:11:36 -992.446753* 0.0271 FIRE: 36 16:11:36 -992.446776* 0.0208 FIRE: 37 16:11:36 -992.446802* 0.0299 FIRE: 38 16:11:36 -992.446833* 0.0309 FIRE: 39 16:11:36 -992.446871* 0.0189 FIRE: 40 16:11:36 -992.446913* 0.0320 FIRE: 41 16:11:36 -992.446964* 0.0171 FIRE: 42 16:11:36 -992.447021* 0.0333 FIRE: 43 16:11:36 -992.447087* 0.0146 FIRE: 44 16:11:36 -992.447159* 0.0350 FIRE: 45 16:11:36 -992.447238* 0.0471 FIRE: 46 16:11:36 -992.447322* 0.0500 FIRE: 47 16:11:36 -992.447406* 0.0784 FIRE: 48 16:11:36 -992.447468* 0.1724 FIRE: 49 16:11:36 -992.447502* 0.0167 FIRE: 50 16:11:37 -992.447482* 0.1446 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002512 Iterations: 149 Function evaluations: 339 Current VFE: 3.002511607570227 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.573821976387 Current Relaxation Volume: -2.7326350001867468 Current Cell: [[ 1.62847131e+01 0.00000000e+00 0.00000000e+00] [-1.13421919e-07 1.62847135e+01 0.00000000e+00] [ 1.25244399e-07 3.06379741e-08 1.62847133e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:37 -992.447488* 0.0876 FIRE: 1 16:11:37 -992.445021* 1.5503 FIRE: 2 16:11:37 -992.419697* 4.1702 FIRE: 3 16:11:37 -992.446851* 0.7578 FIRE: 4 16:11:37 -992.419547* 5.6523 FIRE: 5 16:11:37 -992.435695* 3.5280 FIRE: 6 16:11:37 -992.447177* 0.5734 FIRE: 7 16:11:37 -992.442721* 1.9315 FIRE: 8 16:11:37 -992.443287* 1.8220 FIRE: 9 16:11:37 -992.444293* 1.6051 FIRE: 10 16:11:37 -992.445504* 1.2857 FIRE: 11 16:11:37 -992.446627* 0.8735 FIRE: 12 16:11:37 -992.447369* 0.3852 FIRE: 13 16:11:37 -992.447515* 0.1534 FIRE: 14 16:11:37 -992.447516* 0.1507 FIRE: 15 16:11:37 -992.447518* 0.1454 FIRE: 16 16:11:37 -992.447521* 0.1375 FIRE: 17 16:11:37 -992.447524* 0.1273 FIRE: 18 16:11:37 -992.447527* 0.1149 FIRE: 19 16:11:37 -992.447531* 0.1004 FIRE: 20 16:11:37 -992.447534* 0.0843 FIRE: 21 16:11:37 -992.447538* 0.0649 FIRE: 22 16:11:37 -992.447541* 0.0420 FIRE: 23 16:11:37 -992.447543* 0.0159 FIRE: 24 16:11:37 -992.447544* 0.0122 FIRE: 25 16:11:37 -992.447544* 0.0121 FIRE: 26 16:11:37 -992.447544* 0.0119 FIRE: 27 16:11:37 -992.447544* 0.0115 FIRE: 28 16:11:37 -992.447544* 0.0111 FIRE: 29 16:11:37 -992.447544* 0.0106 FIRE: 30 16:11:37 -992.447544* 0.0099 FIRE: 31 16:11:37 -992.447544* 0.0092 FIRE: 32 16:11:37 -992.447544* 0.0084 FIRE: 33 16:11:37 -992.447545* 0.0075 FIRE: 34 16:11:37 -992.447545* 0.0075 FIRE: 35 16:11:37 -992.447545* 0.0075 FIRE: 36 16:11:37 -992.447545* 0.0075 FIRE: 37 16:11:37 -992.447546* 0.0075 FIRE: 38 16:11:37 -992.447546* 0.0074 FIRE: 39 16:11:37 -992.447547* 0.0074 FIRE: 40 16:11:37 -992.447547* 0.0074 FIRE: 41 16:11:37 -992.447548* 0.0074 FIRE: 42 16:11:37 -992.447549* 0.0074 FIRE: 43 16:11:37 -992.447550* 0.0073 FIRE: 44 16:11:37 -992.447552* 0.0073 FIRE: 45 16:11:37 -992.447554* 0.0072 FIRE: 46 16:11:37 -992.447556* 0.0072 FIRE: 47 16:11:37 -992.447559* 0.0071 FIRE: 48 16:11:37 -992.447562* 0.0070 FIRE: 49 16:11:37 -992.447566* 0.0069 FIRE: 50 16:11:37 -992.447571* 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: 3.002424 Iterations: 169 Function evaluations: 364 Current VFE: 3.0024236660306087 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.40186126871 Current Relaxation Volume: -2.5606742925092476 Current Cell: [[ 1.62844970e+01 0.00000000e+00 0.00000000e+00] [-1.15822490e-07 1.62844972e+01 0.00000000e+00] [ 1.27441889e-07 3.15748173e-08 1.62844971e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:38 -992.447576* 0.0555 FIRE: 1 16:11:38 -992.446613* 0.9595 FIRE: 2 16:11:38 -992.436362* 2.8414 FIRE: 3 16:11:38 -992.447572* 0.1769 FIRE: 4 16:11:38 -992.435303* 3.6033 FIRE: 5 16:11:38 -992.442008* 2.3658 FIRE: 6 16:11:38 -992.447315* 0.5202 FIRE: 7 16:11:38 -992.445826* 1.2086 FIRE: 8 16:11:38 -992.446047* 1.1343 FIRE: 9 16:11:38 -992.446436* 0.9886 FIRE: 10 16:11:38 -992.446896* 0.7775 FIRE: 11 16:11:38 -992.447310* 0.5109 FIRE: 12 16:11:38 -992.447569* 0.2027 FIRE: 13 16:11:38 -992.447598* 0.1284 FIRE: 14 16:11:38 -992.447598* 0.1262 FIRE: 15 16:11:38 -992.447600* 0.1217 FIRE: 16 16:11:38 -992.447601* 0.1152 FIRE: 17 16:11:38 -992.447604* 0.1066 FIRE: 18 16:11:38 -992.447606* 0.0962 FIRE: 19 16:11:38 -992.447609* 0.0842 FIRE: 20 16:11:38 -992.447611* 0.0707 FIRE: 21 16:11:38 -992.447614* 0.0544 FIRE: 22 16:11:38 -992.447616* 0.0353 FIRE: 23 16:11:38 -992.447617* 0.0134 FIRE: 24 16:11:38 -992.447618* 0.0100 FIRE: 25 16:11:38 -992.447618* 0.0099 FIRE: 26 16:11:38 -992.447618* 0.0098 FIRE: 27 16:11:38 -992.447618* 0.0095 FIRE: 28 16:11:38 -992.447618* 0.0091 FIRE: 29 16:11:38 -992.447618* 0.0087 FIRE: 30 16:11:38 -992.447618* 0.0082 FIRE: 31 16:11:38 -992.447618* 0.0076 FIRE: 32 16:11:38 -992.447618* 0.0069 FIRE: 33 16:11:38 -992.447619* 0.0060 FIRE: 34 16:11:38 -992.447619* 0.0060 FIRE: 35 16:11:38 -992.447619* 0.0060 FIRE: 36 16:11:38 -992.447619* 0.0060 FIRE: 37 16:11:38 -992.447619* 0.0060 FIRE: 38 16:11:38 -992.447620* 0.0059 FIRE: 39 16:11:38 -992.447620* 0.0059 FIRE: 40 16:11:38 -992.447621* 0.0059 FIRE: 41 16:11:38 -992.447621* 0.0059 FIRE: 42 16:11:38 -992.447622* 0.0059 FIRE: 43 16:11:38 -992.447623* 0.0059 FIRE: 44 16:11:38 -992.447624* 0.0059 FIRE: 45 16:11:38 -992.447626* 0.0059 FIRE: 46 16:11:38 -992.447627* 0.0059 FIRE: 47 16:11:38 -992.447630* 0.0059 FIRE: 48 16:11:38 -992.447632* 0.0059 FIRE: 49 16:11:38 -992.447635* 0.0058 FIRE: 50 16:11:38 -992.447639* 0.0058 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002359 Iterations: 193 Function evaluations: 390 Current VFE: 3.0023588010909634 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.292272036558 Current Relaxation Volume: -2.4510850603574 Current Cell: [[ 1.62843593e+01 0.00000000e+00 0.00000000e+00] [-1.17140588e-07 1.62843595e+01 0.00000000e+00] [ 1.25688846e-07 3.23833183e-08 1.62843593e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:39 -992.447641* 0.0353 FIRE: 1 16:11:39 -992.447263* 0.6022 FIRE: 2 16:11:39 -992.443097* 1.8846 FIRE: 3 16:11:39 -992.447665* 0.0081 FIRE: 4 16:11:39 -992.447665* 0.0058 FIRE: 5 16:11:39 -992.447666* 0.0056 FIRE: 6 16:11:39 -992.447667* 0.0056 FIRE: 7 16:11:39 -992.447667* 0.0056 FIRE: 8 16:11:39 -992.447669* 0.0058 FIRE: 9 16:11:39 -992.447670* 0.0055 FIRE: 10 16:11:39 -992.447672* 0.0055 FIRE: 11 16:11:39 -992.447674* 0.0055 FIRE: 12 16:11:39 -992.447677* 0.0055 FIRE: 13 16:11:39 -992.447680* 0.0054 FIRE: 14 16:11:39 -992.447684* 0.0054 FIRE: 15 16:11:39 -992.447689* 0.0053 FIRE: 16 16:11:39 -992.447696* 0.0052 FIRE: 17 16:11:39 -992.447703* 0.0051 FIRE: 18 16:11:39 -992.447712* 0.0050 FIRE: 19 16:11:39 -992.447723* 0.0048 FIRE: 20 16:11:39 -992.447735* 0.0056 FIRE: 21 16:11:39 -992.447749* 0.0091 FIRE: 22 16:11:39 -992.447765* 0.0204 FIRE: 23 16:11:39 -992.447779* 0.0550 FIRE: 24 16:11:39 -992.447778* 0.1407 FIRE: 25 16:11:39 -992.447801* 0.0034 FIRE: 26 16:11:39 -992.447784* 0.1252 FIRE: 27 16:11:39 -992.447792* 0.0943 FIRE: 28 16:11:39 -992.447800* 0.0400 FIRE: 29 16:11:39 -992.447802* 0.0243 FIRE: 30 16:11:39 -992.447802* 0.0228 FIRE: 31 16:11:39 -992.447802* 0.0199 FIRE: 32 16:11:39 -992.447802* 0.0157 FIRE: 33 16:11:39 -992.447802* 0.0106 FIRE: 34 16:11:39 -992.447803* 0.0049 FIRE: 35 16:11:39 -992.447803* 0.0033 FIRE: 36 16:11:39 -992.447803* 0.0057 FIRE: 37 16:11:39 -992.447803* 0.0099 FIRE: 38 16:11:39 -992.447803* 0.0125 FIRE: 39 16:11:39 -992.447804* 0.0130 FIRE: 40 16:11:39 -992.447804* 0.0108 FIRE: 41 16:11:39 -992.447805* 0.0060 FIRE: 42 16:11:39 -992.447805* 0.0032 FIRE: 43 16:11:39 -992.447806* 0.0072 FIRE: 44 16:11:39 -992.447807* 0.0102 FIRE: 45 16:11:39 -992.447808* 0.0075 FIRE: 46 16:11:39 -992.447809* 0.0031 FIRE: 47 16:11:39 -992.447810* 0.0079 FIRE: 48 16:11:39 -992.447812* 0.0075 FIRE: 49 16:11:39 -992.447814* 0.0030 FIRE: 50 16:11:39 -992.447817* 0.0083 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002182 Iterations: 182 Function evaluations: 380 Current VFE: 3.002181615596669 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.198960487029 Current Relaxation Volume: -2.3577735108283377 Current Cell: [[ 1.62842420e+01 0.00000000e+00 0.00000000e+00] [-1.20333175e-07 1.62842422e+01 0.00000000e+00] [ 1.26962474e-07 3.17642582e-08 1.62842420e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:41 -992.447818* 0.0221 FIRE: 1 16:11:41 -992.447669* 0.3744 FIRE: 2 16:11:41 -992.446022* 1.2144 FIRE: 3 16:11:41 -992.447822* 0.0554 FIRE: 4 16:11:41 -992.447823* 0.0400 FIRE: 5 16:11:41 -992.447825* 0.0136 FIRE: 6 16:11:41 -992.447825* 0.0160 FIRE: 7 16:11:41 -992.447825* 0.0149 FIRE: 8 16:11:41 -992.447826* 0.0128 FIRE: 9 16:11:41 -992.447826* 0.0098 FIRE: 10 16:11:41 -992.447826* 0.0062 FIRE: 11 16:11:41 -992.447826* 0.0027 FIRE: 12 16:11:41 -992.447826* 0.0027 FIRE: 13 16:11:41 -992.447826* 0.0048 FIRE: 14 16:11:41 -992.447826* 0.0073 FIRE: 15 16:11:41 -992.447826* 0.0085 FIRE: 16 16:11:41 -992.447827* 0.0081 FIRE: 17 16:11:41 -992.447827* 0.0058 FIRE: 18 16:11:41 -992.447827* 0.0027 FIRE: 19 16:11:41 -992.447828* 0.0029 FIRE: 20 16:11:41 -992.447829* 0.0063 FIRE: 21 16:11:41 -992.447829* 0.0063 FIRE: 22 16:11:41 -992.447830* 0.0026 FIRE: 23 16:11:41 -992.447831* 0.0035 FIRE: 24 16:11:41 -992.447832* 0.0059 FIRE: 25 16:11:41 -992.447834* 0.0025 FIRE: 26 16:11:41 -992.447836* 0.0051 FIRE: 27 16:11:41 -992.447838* 0.0031 FIRE: 28 16:11:41 -992.447840* 0.0055 FIRE: 29 16:11:41 -992.447843* 0.0022 FIRE: 30 16:11:41 -992.447847* 0.0061 FIRE: 31 16:11:41 -992.447851* 0.0095 FIRE: 32 16:11:41 -992.447855* 0.0137 FIRE: 33 16:11:41 -992.447860* 0.0249 FIRE: 34 16:11:41 -992.447862* 0.0548 FIRE: 35 16:11:41 -992.447866* 0.0031 FIRE: 36 16:11:41 -992.447863* 0.0487 FIRE: 37 16:11:41 -992.447864* 0.0371 FIRE: 38 16:11:41 -992.447866* 0.0168 FIRE: 39 16:11:41 -992.447866* 0.0074 FIRE: 40 16:11:41 -992.447866* 0.0069 FIRE: 41 16:11:41 -992.447866* 0.0061 FIRE: 42 16:11:41 -992.447866* 0.0049 FIRE: 43 16:11:41 -992.447866* 0.0034 FIRE: 44 16:11:41 -992.447866* 0.0018 FIRE: 45 16:11:41 -992.447866* 0.0015 FIRE: 46 16:11:41 -992.447866* 0.0015 FIRE: 47 16:11:41 -992.447866* 0.0026 FIRE: 48 16:11:41 -992.447866* 0.0035 FIRE: 49 16:11:41 -992.447866* 0.0038 FIRE: 50 16:11:41 -992.447867* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002133 Iterations: 160 Function evaluations: 344 Current VFE: 3.00213291920295 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.146730469738 Current Relaxation Volume: -2.305543493537698 Current Cell: [[ 1.62841763e+01 0.00000000e+00 0.00000000e+00] [-1.21640862e-07 1.62841765e+01 0.00000000e+00] [ 1.30085559e-07 3.12470789e-08 1.62841765e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:42 -992.447867* 0.0137 FIRE: 1 16:11:42 -992.447809* 0.2314 FIRE: 2 16:11:42 -992.447172* 0.7670 FIRE: 3 16:11:42 -992.447866* 0.0536 FIRE: 4 16:11:42 -992.447868* 0.0387 FIRE: 5 16:11:42 -992.447870* 0.0131 FIRE: 6 16:11:42 -992.447870* 0.0158 FIRE: 7 16:11:42 -992.447870* 0.0147 FIRE: 8 16:11:42 -992.447870* 0.0126 FIRE: 9 16:11:42 -992.447870* 0.0096 FIRE: 10 16:11:42 -992.447870* 0.0060 FIRE: 11 16:11:42 -992.447870* 0.0021 FIRE: 12 16:11:42 -992.447870* 0.0017 FIRE: 13 16:11:42 -992.447870* 0.0049 FIRE: 14 16:11:42 -992.447870* 0.0073 FIRE: 15 16:11:42 -992.447870* 0.0086 FIRE: 16 16:11:42 -992.447870* 0.0083 FIRE: 17 16:11:42 -992.447870* 0.0061 FIRE: 18 16:11:42 -992.447871* 0.0023 FIRE: 19 16:11:42 -992.447871* 0.0024 FIRE: 20 16:11:42 -992.447871* 0.0059 FIRE: 21 16:11:42 -992.447871* 0.0065 FIRE: 22 16:11:42 -992.447871* 0.0033 FIRE: 23 16:11:42 -992.447872* 0.0025 FIRE: 24 16:11:42 -992.447872* 0.0059 FIRE: 25 16:11:42 -992.447873* 0.0030 FIRE: 26 16:11:42 -992.447874* 0.0041 FIRE: 27 16:11:42 -992.447874* 0.0045 FIRE: 28 16:11:42 -992.447875* 0.0038 FIRE: 29 16:11:42 -992.447876* 0.0029 FIRE: 30 16:11:42 -992.447878* 0.0068 FIRE: 31 16:11:42 -992.447879* 0.0053 FIRE: 32 16:11:42 -992.447881* 0.0041 FIRE: 33 16:11:42 -992.447883* 0.0075 FIRE: 34 16:11:42 -992.447884* 0.0221 FIRE: 35 16:11:42 -992.447882* 0.0668 FIRE: 36 16:11:42 -992.447887* 0.0099 FIRE: 37 16:11:42 -992.447887* 0.0071 FIRE: 38 16:11:42 -992.447887* 0.0022 FIRE: 39 16:11:42 -992.447887* 0.0030 FIRE: 40 16:11:42 -992.447887* 0.0028 FIRE: 41 16:11:42 -992.447887* 0.0024 FIRE: 42 16:11:42 -992.447887* 0.0018 FIRE: 43 16:11:42 -992.447887* 0.0011 FIRE: 44 16:11:42 -992.447887* 0.0008 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002113 Iterations: 168 Function evaluations: 357 Current VFE: 3.0021129030652673 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.117542324217 Current Relaxation Volume: -2.2763553480162955 Current Cell: [[ 1.62841397e+01 0.00000000e+00 0.00000000e+00] [-1.23263313e-07 1.62841397e+01 0.00000000e+00] [ 1.33203626e-07 3.11944013e-08 1.62841397e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:43 -992.447887* 0.0092 FIRE: 1 16:11:43 -992.447861* 0.1541 FIRE: 2 16:11:43 -992.447577* 0.5166 FIRE: 3 16:11:43 -992.447886* 0.0427 FIRE: 4 16:11:43 -992.447887* 0.0308 FIRE: 5 16:11:43 -992.447888* 0.0105 FIRE: 6 16:11:43 -992.447888* 0.0127 FIRE: 7 16:11:43 -992.447888* 0.0118 FIRE: 8 16:11:43 -992.447888* 0.0101 FIRE: 9 16:11:43 -992.447888* 0.0077 FIRE: 10 16:11:43 -992.447888* 0.0048 FIRE: 11 16:11:43 -992.447888* 0.0016 FIRE: 12 16:11:43 -992.447888* 0.0015 FIRE: 13 16:11:43 -992.447888* 0.0041 FIRE: 14 16:11:43 -992.447888* 0.0040 FIRE: 15 16:11:43 -992.447888* 0.0038 FIRE: 16 16:11:43 -992.447888* 0.0036 FIRE: 17 16:11:43 -992.447888* 0.0034 FIRE: 18 16:11:43 -992.447888* 0.0031 FIRE: 19 16:11:43 -992.447888* 0.0027 FIRE: 20 16:11:43 -992.447888* 0.0023 FIRE: 21 16:11:43 -992.447888* 0.0018 FIRE: 22 16:11:43 -992.447888* 0.0012 FIRE: 23 16:11:43 -992.447888* 0.0008 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002112 Iterations: 148 Function evaluations: 328 Current VFE: 3.002111763285825 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.09878837568 Current Relaxation Volume: -2.2576013994794266 Current Cell: [[ 1.62841161e+01 0.00000000e+00 0.00000000e+00] [-1.21474388e-07 1.62841162e+01 0.00000000e+00] [ 1.35568211e-07 3.19885119e-08 1.62841161e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:45 -992.447888* 0.0056 FIRE: 1 16:11:45 -992.447879* 0.0932 FIRE: 2 16:11:45 -992.447775* 0.3150 FIRE: 3 16:11:45 -992.447888* 0.0290 FIRE: 4 16:11:45 -992.447889* 0.0210 FIRE: 5 16:11:45 -992.447889* 0.0071 FIRE: 6 16:11:45 -992.447889* 0.0085 FIRE: 7 16:11:45 -992.447889* 0.0079 FIRE: 8 16:11:45 -992.447889* 0.0068 FIRE: 9 16:11:45 -992.447889* 0.0052 FIRE: 10 16:11:45 -992.447889* 0.0033 FIRE: 11 16:11:45 -992.447889* 0.0011 FIRE: 12 16:11:45 -992.447889* 0.0009 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002111 Iterations: 154 Function evaluations: 339 Current VFE: 3.002110862773293 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.086266421686 Current Relaxation Volume: -2.2450794454853167 Current Cell: [[ 1.62841004e+01 0.00000000e+00 0.00000000e+00] [-1.24893419e-07 1.62841005e+01 0.00000000e+00] [ 1.39112257e-07 3.21189271e-08 1.62841003e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:47 -992.447889* 0.0032 FIRE: 1 16:11:47 -992.447887* 0.0527 FIRE: 2 16:11:47 -992.447853* 0.1793 FIRE: 3 16:11:47 -992.447889* 0.0176 FIRE: 4 16:11:47 -992.447890* 0.0128 FIRE: 5 16:11:47 -992.447890* 0.0043 FIRE: 6 16:11:47 -992.447890* 0.0051 FIRE: 7 16:11:47 -992.447890* 0.0047 FIRE: 8 16:11:47 -992.447890* 0.0041 FIRE: 9 16:11:47 -992.447890* 0.0031 FIRE: 10 16:11:47 -992.447890* 0.0020 FIRE: 11 16:11:47 -992.447890* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002110 Iterations: 142 Function evaluations: 309 Current VFE: 3.0021100971597434 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.081500409746 Current Relaxation Volume: -2.2403134335454524 Current Cell: [[ 1.62840945e+01 0.00000000e+00 0.00000000e+00] [-1.24315072e-07 1.62840944e+01 0.00000000e+00] [ 1.41904701e-07 3.28132270e-08 1.62840943e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:49 -992.447890* 0.0023 FIRE: 1 16:11:49 -992.447889* 0.0378 FIRE: 2 16:11:49 -992.447872* 0.1289 FIRE: 3 16:11:49 -992.447890* 0.0130 FIRE: 4 16:11:49 -992.447890* 0.0094 FIRE: 5 16:11:49 -992.447891* 0.0032 FIRE: 6 16:11:49 -992.447891* 0.0037 FIRE: 7 16:11:49 -992.447891* 0.0034 FIRE: 8 16:11:49 -992.447891* 0.0029 FIRE: 9 16:11:49 -992.447891* 0.0023 FIRE: 10 16:11:49 -992.447891* 0.0014 FIRE: 11 16:11:49 -992.447891* 0.0007 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002109 Iterations: 135 Function evaluations: 317 Current VFE: 3.0021094036125078 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.078049512698 Current Relaxation Volume: -2.236862536497938 Current Cell: [[ 1.62840901e+01 0.00000000e+00 0.00000000e+00] [-1.23408861e-07 1.62840901e+01 0.00000000e+00] [ 1.44734682e-07 3.34053974e-08 1.62840901e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:50 -992.447891* 0.0017 FIRE: 1 16:11:50 -992.447890* 0.0276 FIRE: 2 16:11:50 -992.447881* 0.0942 FIRE: 3 16:11:50 -992.447891* 0.0096 FIRE: 4 16:11:50 -992.447891* 0.0070 FIRE: 5 16:11:50 -992.447891* 0.0024 FIRE: 6 16:11:50 -992.447891* 0.0027 FIRE: 7 16:11:50 -992.447891* 0.0025 FIRE: 8 16:11:50 -992.447891* 0.0022 FIRE: 9 16:11:50 -992.447891* 0.0017 FIRE: 10 16:11:50 -992.447891* 0.0010 FIRE: 11 16:11:50 -992.447891* 0.0006 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002109 Iterations: 141 Function evaluations: 312 Current VFE: 3.0021087728669045 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.075575021153 Current Relaxation Volume: -2.2343880449525386 Current Cell: [[ 1.62840871e+01 0.00000000e+00 0.00000000e+00] [-1.26898091e-07 1.62840870e+01 0.00000000e+00] [ 1.43424712e-07 3.40905842e-08 1.62840868e+01]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:51 -992.447891* 0.0012 FIRE: 1 16:11:51 -992.447891* 0.0200 FIRE: 2 16:11:51 -992.447886* 0.0685 FIRE: 3 16:11:51 -992.447892* 0.0071 FIRE: 4 16:11:51 -992.447892* 0.0051 FIRE: 5 16:11:51 -992.447892* 0.0018 FIRE: 6 16:11:51 -992.447892* 0.0019 FIRE: 7 16:11:51 -992.447892* 0.0045 FIRE: 8 16:11:51 -992.447892* 0.0042 FIRE: 9 16:11:51 -992.447892* 0.0036 FIRE: 10 16:11:51 -992.447892* 0.0027 FIRE: 11 16:11:51 -992.447892* 0.0017 FIRE: 12 16:11:51 -992.447892* 0.0006 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002108 Iterations: 147 Function evaluations: 325 Current VFE: 3.0021081733503934 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.074327707711 Current Relaxation Volume: -2.2331407315105025 Current Cell: [[ 1.62840855e+01 0.00000000e+00 0.00000000e+00] [-1.30963321e-07 1.62840854e+01 0.00000000e+00] [ 1.44930907e-07 3.36339981e-08 1.62840852e+01]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:52 -992.447892* 0.0010 FIRE: 1 16:11:52 -992.447892* 0.0172 FIRE: 2 16:11:52 -992.447888* 0.0587 FIRE: 3 16:11:52 -992.447892* 0.0061 FIRE: 4 16:11:52 -992.447892* 0.0044 FIRE: 5 16:11:52 -992.447892* 0.0015 FIRE: 6 16:11:52 -992.447892* 0.0017 FIRE: 7 16:11:52 -992.447892* 0.0039 FIRE: 8 16:11:52 -992.447892* 0.0044 FIRE: 9 16:11:52 -992.447892* 0.0034 FIRE: 10 16:11:52 -992.447892* 0.0011 FIRE: 11 16:11:52 -992.447892* 0.0017 FIRE: 12 16:11:52 -992.447893* 0.0034 FIRE: 13 16:11:52 -992.447893* 0.0027 FIRE: 14 16:11:52 -992.447893* 0.0006 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002107 Iterations: 130 Function evaluations: 303 Current VFE: 3.0021073017632034 Energy of Supercell: -1000.0800000097296 Unrelaxed Cell Volume: 4315.8411869762 Current Relaxed Cell Volume: 4318.07294446803 Current Relaxation Volume: -2.2317574918297396 Current Cell: [[ 1.62840836e+01 0.00000000e+00 0.00000000e+00] [-1.34177262e-07 1.62840837e+01 0.00000000e+00] [ 1.48945344e-07 3.38026723e-08 1.62840837e+01]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:54 -992.447893* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002107 Iterations: 131 Function evaluations: 294 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:55 -992.447893* 0.0009 FIRE: 1 16:11:55 -992.447893* 0.0143 FIRE: 2 16:11:55 -992.447890* 0.0490 FIRE: 3 16:11:55 -992.447893* 0.0051 FIRE: 4 16:11:55 -992.447893* 0.0037 FIRE: 5 16:11:55 -992.447893* 0.0013 FIRE: 6 16:11:55 -992.447893* 0.0014 FIRE: 7 16:11:55 -992.447893* 0.0032 FIRE: 8 16:11:55 -992.447893* 0.0037 FIRE: 9 16:11:55 -992.447893* 0.0028 FIRE: 10 16:11:55 -992.447893* 0.0009 FIRE: 11 16:11:55 -992.447893* 0.0015 FIRE: 12 16:11:55 -992.447893* 0.0029 FIRE: 13 16:11:55 -992.447893* 0.0022 FIRE: 14 16:11:55 -992.447893* 0.0005 FIRE: 15 16:11:55 -992.447894* 0.0026 FIRE: 16 16:11:55 -992.447894* 0.0013 FIRE: 17 16:11:55 -992.447894* 0.0022 FIRE: 18 16:11:55 -992.447894* 0.0013 FIRE: 19 16:11:55 -992.447894* 0.0029 FIRE: 20 16:11:55 -992.447894* 0.0010 Optimization terminated successfully. Current function value: 3.002106 Iterations: 177 Function evaluations: 421 --------------- Calculation Completed. Number Of Atoms in Supercell: 216 Vacancy Formation Energy (relaxed): 3.002105664952296 Vacancy Formation Energy (unrelaxed): 3.611525144360712 Unrelaxed Cell Volume: 4315.8411869762 Relaxed Cell Volume: 4318.07294446803 Relaxation Volume: -2.2317574918297396 Relaxed Cell Vector: [16.284078903859026, -1.371088211884192e-07, 16.284078891641187, 1.5144650315771273e-07, 3.352436917738444e-08, 16.28407889273364] Unrelaxed Cell Vector: [16.281277745962143, 0.0, 16.281277745962143, 0.0, 0.0, 16.281277745962143] Relaxed Cell: [[ 1.62840789e+01 0.00000000e+00 0.00000000e+00] [-1.37108821e-07 1.62840789e+01 0.00000000e+00] [ 1.51446503e-07 3.35243692e-08 1.62840789e+01]] Unrelaxed Cell: [[16.28127775 0. 0. ] [ 0. 16.28127775 0. ] [ 0. 0. 16.28127775]] Supercell Size: 4 Unrelaxed Cell: [[21.70837033 0. 0. ] [ 0. 21.70837033 0. ] [ 0. 0. 21.70837033]] Unrelaxed Cell Vector: [21.708370327949524, 0.0, 21.708370327949524, 0.0, 0.0, 21.708370327949524] Unrelaxed Cell Energy: -2370.560000023058 Energy of Unrelaxed Cell With Vacancy: -2370.560000023058 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:11:57 -2362.318475* 0.6439 FIRE: 1 16:11:57 -2362.346915* 0.5900 FIRE: 2 16:11:57 -2362.389044* 0.4908 FIRE: 3 16:11:57 -2362.426741* 0.3618 FIRE: 4 16:11:57 -2362.501258* 2.6855 FIRE: 5 16:11:57 -2360.833161* 0.6729 FIRE: 6 16:11:57 -2360.849465* 0.6428 FIRE: 7 16:11:57 -2360.879510* 0.5842 FIRE: 8 16:11:57 -2360.981340* 20.1328 FIRE: 9 16:11:57 -2362.433208* 0.3382 FIRE: 10 16:11:57 -2362.433761* 0.3440 FIRE: 11 16:11:57 -2362.434876* 0.3572 FIRE: 12 16:11:57 -2362.436586* 0.3819 FIRE: 13 16:11:57 -2362.438973* 0.4258 FIRE: 14 16:11:57 -2362.442237* 0.5029 FIRE: 15 16:11:57 -2362.446845* 0.6390 FIRE: 16 16:11:57 -2362.453903* 0.8840 FIRE: 17 16:11:57 -2362.467995* 1.4056 FIRE: 18 16:11:57 -2362.504508* 2.6391 FIRE: 19 16:11:57 -2362.633241* 5.4938 FIRE: 20 16:11:57 -2362.882433* 4.9278 FIRE: 21 16:11:57 -2362.903132* 1.4146 FIRE: 22 16:11:57 -2362.900239* 1.9956 FIRE: 23 16:11:57 -2362.901537* 1.7694 FIRE: 24 16:11:57 -2362.903571* 1.3237 FIRE: 25 16:11:57 -2362.905410* 0.6820 FIRE: 26 16:11:57 -2362.906165* 0.2017 FIRE: 27 16:11:57 -2362.905704* 0.8107 FIRE: 28 16:11:57 -2362.905768* 0.7801 FIRE: 29 16:11:57 -2362.905889* 0.7202 FIRE: 30 16:11:57 -2362.906052* 0.6338 FIRE: 31 16:11:57 -2362.906237* 0.5249 FIRE: 32 16:11:57 -2362.906423* 0.3987 FIRE: 33 16:11:57 -2362.906594* 0.2612 FIRE: 34 16:11:57 -2362.906737* 0.1980 FIRE: 35 16:11:57 -2362.906858* 0.1969 FIRE: 36 16:11:57 -2362.906960* 0.1955 FIRE: 37 16:11:57 -2362.907061* 0.2913 FIRE: 38 16:11:57 -2362.907199* 0.3718 FIRE: 39 16:11:57 -2362.907414* 0.3993 FIRE: 40 16:11:57 -2362.907734* 0.3613 FIRE: 41 16:11:57 -2362.908151* 0.2504 FIRE: 42 16:11:57 -2362.908620* 0.1849 FIRE: 43 16:11:57 -2362.909087* 0.1822 FIRE: 44 16:11:57 -2362.909589* 0.2863 FIRE: 45 16:11:57 -2362.910252* 0.2996 FIRE: 46 16:11:57 -2362.911108* 0.1675 FIRE: 47 16:11:57 -2362.912015* 0.1598 FIRE: 48 16:11:57 -2362.912982* 0.2718 FIRE: 49 16:11:57 -2362.914199* 0.1531 FIRE: 50 16:11:57 -2362.915475* 0.1741 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.014459 Iterations: 308 Function evaluations: 582 Current VFE: 3.0144590699551372 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10231.273520088936 Current Relaxation Volume: -1.1314472564390599 Current Cell: [[2.17091706e+01 0.00000000e+00 0.00000000e+00] [3.68812234e-09 2.17091707e+01 0.00000000e+00] [3.58614726e-07 3.34210357e-07 2.17091705e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:00 -2362.915541* 0.3276 FIRE: 1 16:12:00 -2362.890091* 4.0734 FIRE: 2 16:12:00 -2362.678060* 19.4063 FIRE: 3 16:12:00 -2362.852563* 5.5373 FIRE: 4 16:12:01 -2362.870822* 4.9823 FIRE: 5 16:12:01 -2362.899093* 3.5116 FIRE: 6 16:12:01 -2362.917955* 0.5790 FIRE: 7 16:12:01 -2362.904538* 3.8061 FIRE: 8 16:12:01 -2362.906709* 3.4736 FIRE: 9 16:12:01 -2362.910321* 2.8558 FIRE: 10 16:12:01 -2362.914208* 2.0349 FIRE: 11 16:12:01 -2362.917215* 1.1087 FIRE: 12 16:12:01 -2362.918566* 0.1713 FIRE: 13 16:12:01 -2362.918112* 0.6758 FIRE: 14 16:12:01 -2362.918131* 0.6653 FIRE: 15 16:12:01 -2362.918168* 0.6443 FIRE: 16 16:12:01 -2362.918221* 0.6132 FIRE: 17 16:12:01 -2362.918287* 0.5723 FIRE: 18 16:12:01 -2362.918362* 0.5222 FIRE: 19 16:12:01 -2362.918442* 0.4636 FIRE: 20 16:12:01 -2362.918522* 0.3975 FIRE: 21 16:12:01 -2362.918605* 0.3168 FIRE: 22 16:12:01 -2362.918685* 0.2205 FIRE: 23 16:12:01 -2362.918752* 0.1091 FIRE: 24 16:12:01 -2362.918798* 0.1025 FIRE: 25 16:12:01 -2362.918820* 0.1343 FIRE: 26 16:12:01 -2362.918827* 0.2396 FIRE: 27 16:12:01 -2362.918830* 0.2363 FIRE: 28 16:12:01 -2362.918835* 0.2299 FIRE: 29 16:12:01 -2362.918843* 0.2204 FIRE: 30 16:12:01 -2362.918854* 0.2080 FIRE: 31 16:12:01 -2362.918867* 0.1929 FIRE: 32 16:12:01 -2362.918881* 0.1753 FIRE: 33 16:12:01 -2362.918896* 0.1555 FIRE: 34 16:12:01 -2362.918915* 0.1316 FIRE: 35 16:12:01 -2362.918935* 0.1034 FIRE: 36 16:12:01 -2362.918959* 0.1011 FIRE: 37 16:12:01 -2362.918984* 0.1008 FIRE: 38 16:12:01 -2362.919012* 0.1004 FIRE: 39 16:12:01 -2362.919043* 0.1000 FIRE: 40 16:12:01 -2362.919079* 0.0995 FIRE: 41 16:12:01 -2362.919124* 0.1003 FIRE: 42 16:12:01 -2362.919180* 0.1130 FIRE: 43 16:12:01 -2362.919253* 0.1089 FIRE: 44 16:12:01 -2362.919344* 0.0969 FIRE: 45 16:12:01 -2362.919453* 0.0960 FIRE: 46 16:12:01 -2362.919579* 0.0950 FIRE: 47 16:12:01 -2362.919725* 0.0937 FIRE: 48 16:12:01 -2362.919899* 0.0920 FIRE: 49 16:12:01 -2362.920113* 0.0898 FIRE: 50 16:12:01 -2362.920367* 0.0870 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.009593 Iterations: 162 Function evaluations: 364 Current VFE: 3.009593212551408 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10232.154816625076 Current Relaxation Volume: -2.012743792578476 Current Cell: [[2.17097940e+01 0.00000000e+00 0.00000000e+00] [3.64035248e-09 2.17097940e+01 0.00000000e+00] [3.64788473e-07 3.41766601e-07 2.17097937e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:03 -2362.920407* 0.1267 FIRE: 1 16:12:03 -2362.916820* 1.8797 FIRE: 2 16:12:03 -2362.871512* 7.7822 FIRE: 3 16:12:03 -2362.915750* 2.1125 FIRE: 4 16:12:03 -2362.918247* 1.6485 FIRE: 5 16:12:03 -2362.921111* 0.7531 FIRE: 6 16:12:03 -2362.921623* 0.4414 FIRE: 7 16:12:03 -2362.921656* 0.4105 FIRE: 8 16:12:03 -2362.921713* 0.3510 FIRE: 9 16:12:03 -2362.921781* 0.2677 FIRE: 10 16:12:03 -2362.921845* 0.1672 FIRE: 11 16:12:03 -2362.921891* 0.0716 FIRE: 12 16:12:03 -2362.921915* 0.0709 FIRE: 13 16:12:03 -2362.921924* 0.1354 FIRE: 14 16:12:03 -2362.921932* 0.2015 FIRE: 15 16:12:03 -2362.921956* 0.2366 FIRE: 16 16:12:03 -2362.922007* 0.2320 FIRE: 17 16:12:03 -2362.922088* 0.1815 FIRE: 18 16:12:03 -2362.922187* 0.0846 FIRE: 19 16:12:03 -2362.922276* 0.0674 FIRE: 20 16:12:03 -2362.922354* 0.1514 FIRE: 21 16:12:03 -2362.922461* 0.1857 FIRE: 22 16:12:03 -2362.922626* 0.1165 FIRE: 23 16:12:03 -2362.922807* 0.0612 FIRE: 24 16:12:03 -2362.922980* 0.1534 FIRE: 25 16:12:03 -2362.923219* 0.1173 FIRE: 26 16:12:03 -2362.923492* 0.0679 FIRE: 27 16:12:03 -2362.923776* 0.1399 FIRE: 28 16:12:03 -2362.924130* 0.0449 FIRE: 29 16:12:03 -2362.924490* 0.1154 FIRE: 30 16:12:03 -2362.924884* 0.1294 FIRE: 31 16:12:03 -2362.925313* 0.0463 FIRE: 32 16:12:03 -2362.925736* 0.0281 FIRE: 33 16:12:03 -2362.926149* 0.0600 FIRE: 34 16:12:03 -2362.926429* 0.2941 FIRE: 35 16:12:03 -2362.925691* 1.0290 FIRE: 36 16:12:03 -2362.926793* 0.1855 FIRE: 37 16:12:03 -2362.926813* 0.1334 FIRE: 38 16:12:03 -2362.926834* 0.0435 FIRE: 39 16:12:03 -2362.926837* 0.0571 FIRE: 40 16:12:03 -2362.926838* 0.0530 FIRE: 41 16:12:03 -2362.926839* 0.0451 FIRE: 42 16:12:03 -2362.926841* 0.0341 FIRE: 43 16:12:03 -2362.926843* 0.0208 FIRE: 44 16:12:03 -2362.926846* 0.0162 FIRE: 45 16:12:03 -2362.926848* 0.0162 FIRE: 46 16:12:04 -2362.926850* 0.0182 FIRE: 47 16:12:04 -2362.926852* 0.0268 FIRE: 48 16:12:04 -2362.926856* 0.0307 FIRE: 49 16:12:04 -2362.926861* 0.0285 FIRE: 50 16:12:04 -2362.926867* 0.0193 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.003131 Iterations: 156 Function evaluations: 346 Current VFE: 3.0031307445306084 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10232.381265424227 Current Relaxation Volume: -2.239192591729079 Current Cell: [[2.17099540e+01 0.00000000e+00 0.00000000e+00] [3.61327282e-09 2.17099541e+01 0.00000000e+00] [3.75341678e-07 3.50883079e-07 2.17099541e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:06 -2362.926869* 0.0158 FIRE: 1 16:12:06 -2362.926899* 0.1954 FIRE: 2 16:12:06 -2362.926450* 0.6823 FIRE: 3 16:12:06 -2362.926954* 0.0879 FIRE: 4 16:12:06 -2362.926959* 0.0639 FIRE: 5 16:12:06 -2362.926966* 0.0225 FIRE: 6 16:12:06 -2362.926969* 0.0234 FIRE: 7 16:12:06 -2362.926970* 0.0554 FIRE: 8 16:12:06 -2362.926974* 0.0643 FIRE: 9 16:12:06 -2362.926981* 0.0495 FIRE: 10 16:12:06 -2362.926990* 0.0173 FIRE: 11 16:12:06 -2362.926998* 0.0238 FIRE: 12 16:12:06 -2362.927006* 0.0491 FIRE: 13 16:12:06 -2362.927019* 0.0402 FIRE: 14 16:12:06 -2362.927036* 0.0124 FIRE: 15 16:12:06 -2362.927052* 0.0427 FIRE: 16 16:12:06 -2362.927075* 0.0270 FIRE: 17 16:12:06 -2362.927100* 0.0335 FIRE: 18 16:12:06 -2362.927130* 0.0283 FIRE: 19 16:12:06 -2362.927164* 0.0455 FIRE: 20 16:12:06 -2362.927205* 0.0092 FIRE: 21 16:12:06 -2362.927249* 0.0371 FIRE: 22 16:12:06 -2362.927293* 0.0831 FIRE: 23 16:12:06 -2362.927331* 0.1437 FIRE: 24 16:12:06 -2362.927355* 0.0268 FIRE: 25 16:12:06 -2362.927345* 0.1103 FIRE: 26 16:12:06 -2362.927350* 0.0874 FIRE: 27 16:12:06 -2362.927357* 0.0466 FIRE: 28 16:12:06 -2362.927361* 0.0064 FIRE: 29 16:12:06 -2362.927360* 0.0466 FIRE: 30 16:12:06 -2362.927360* 0.0442 FIRE: 31 16:12:06 -2362.927361* 0.0396 FIRE: 32 16:12:06 -2362.927361* 0.0330 FIRE: 33 16:12:06 -2362.927362* 0.0247 FIRE: 34 16:12:06 -2362.927363* 0.0153 FIRE: 35 16:12:06 -2362.927364* 0.0064 FIRE: 36 16:12:06 -2362.927364* 0.0064 FIRE: 37 16:12:06 -2362.927365* 0.0128 FIRE: 38 16:12:06 -2362.927366* 0.0198 FIRE: 39 16:12:06 -2362.927367* 0.0237 FIRE: 40 16:12:06 -2362.927368* 0.0235 FIRE: 41 16:12:06 -2362.927370* 0.0184 FIRE: 42 16:12:06 -2362.927372* 0.0085 FIRE: 43 16:12:06 -2362.927375* 0.0063 FIRE: 44 16:12:06 -2362.927378* 0.0153 FIRE: 45 16:12:06 -2362.927381* 0.0190 FIRE: 46 16:12:06 -2362.927386* 0.0121 FIRE: 47 16:12:06 -2362.927392* 0.0062 FIRE: 48 16:12:06 -2362.927398* 0.0157 FIRE: 49 16:12:06 -2362.927406* 0.0120 FIRE: 50 16:12:06 -2362.927416* 0.0070 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002584 Iterations: 161 Function evaluations: 349 Current VFE: 3.002584015915545 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10232.430890586245 Current Relaxation Volume: -2.288817753747935 Current Cell: [[2.17099892e+01 0.00000000e+00 0.00000000e+00] [3.70120374e-09 2.17099892e+01 0.00000000e+00] [3.69942590e-07 3.54580062e-07 2.17099891e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:09 -2362.927416* 0.0061 FIRE: 1 16:12:09 -2362.927438* 0.0059 FIRE: 2 16:12:09 -2362.927479* 0.0208 FIRE: 3 16:12:09 -2362.927367* 0.3880 FIRE: 4 16:12:09 -2362.925613* 1.2519 FIRE: 5 16:12:09 -2362.927535* 0.0514 FIRE: 6 16:12:09 -2362.927536* 0.0372 FIRE: 7 16:12:09 -2362.927538* 0.0128 FIRE: 8 16:12:09 -2362.927539* 0.0141 FIRE: 9 16:12:09 -2362.927539* 0.0132 FIRE: 10 16:12:09 -2362.927539* 0.0113 FIRE: 11 16:12:09 -2362.927539* 0.0087 FIRE: 12 16:12:09 -2362.927540* 0.0055 FIRE: 13 16:12:09 -2362.927540* 0.0049 FIRE: 14 16:12:09 -2362.927540* 0.0048 FIRE: 15 16:12:09 -2362.927541* 0.0048 FIRE: 16 16:12:09 -2362.927541* 0.0062 FIRE: 17 16:12:09 -2362.927542* 0.0073 FIRE: 18 16:12:09 -2362.927543* 0.0070 FIRE: 19 16:12:09 -2362.927544* 0.0049 FIRE: 20 16:12:09 -2362.927545* 0.0048 FIRE: 21 16:12:09 -2362.927547* 0.0048 FIRE: 22 16:12:09 -2362.927548* 0.0056 FIRE: 23 16:12:09 -2362.927551* 0.0054 FIRE: 24 16:12:09 -2362.927554* 0.0047 FIRE: 25 16:12:09 -2362.927557* 0.0046 FIRE: 26 16:12:09 -2362.927561* 0.0050 FIRE: 27 16:12:09 -2362.927566* 0.0045 FIRE: 28 16:12:09 -2362.927572* 0.0048 FIRE: 29 16:12:09 -2362.927580* 0.0043 FIRE: 30 16:12:09 -2362.927588* 0.0051 FIRE: 31 16:12:09 -2362.927599* 0.0040 FIRE: 32 16:12:09 -2362.927611* 0.0038 FIRE: 33 16:12:09 -2362.927625* 0.0077 FIRE: 34 16:12:09 -2362.927640* 0.0172 FIRE: 35 16:12:09 -2362.927656* 0.0434 FIRE: 36 16:12:09 -2362.927665* 0.1060 FIRE: 37 16:12:09 -2362.927678* 0.0064 FIRE: 38 16:12:09 -2362.927669* 0.0945 FIRE: 39 16:12:09 -2362.927673* 0.0720 FIRE: 40 16:12:09 -2362.927678* 0.0325 FIRE: 41 16:12:09 -2362.927679* 0.0143 FIRE: 42 16:12:09 -2362.927679* 0.0135 FIRE: 43 16:12:09 -2362.927679* 0.0118 FIRE: 44 16:12:09 -2362.927679* 0.0095 FIRE: 45 16:12:09 -2362.927679* 0.0067 FIRE: 46 16:12:09 -2362.927680* 0.0035 FIRE: 47 16:12:09 -2362.927680* 0.0027 FIRE: 48 16:12:09 -2362.927680* 0.0027 FIRE: 49 16:12:09 -2362.927680* 0.0051 FIRE: 50 16:12:09 -2362.927680* 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: 3.002320 Iterations: 148 Function evaluations: 332 Current VFE: 3.002319611276107 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10232.393488645934 Current Relaxation Volume: -2.2514158134363242 Current Cell: [[2.17099627e+01 0.00000000e+00 0.00000000e+00] [3.79661134e-09 2.17099628e+01 0.00000000e+00] [3.80304492e-07 3.58952312e-07 2.17099627e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:11 -2362.927680* 0.0027 FIRE: 1 16:12:11 -2362.927686* 0.0284 FIRE: 2 16:12:11 -2362.927450* 0.4761 FIRE: 3 16:12:11 -2362.924814* 1.5195 FIRE: 4 16:12:11 -2362.927699* 0.0415 FIRE: 5 16:12:11 -2362.927700* 0.0300 FIRE: 6 16:12:11 -2362.927701* 0.0103 FIRE: 7 16:12:11 -2362.927702* 0.0117 FIRE: 8 16:12:11 -2362.927702* 0.0109 FIRE: 9 16:12:11 -2362.927702* 0.0093 FIRE: 10 16:12:11 -2362.927702* 0.0071 FIRE: 11 16:12:11 -2362.927702* 0.0045 FIRE: 12 16:12:11 -2362.927702* 0.0024 FIRE: 13 16:12:11 -2362.927702* 0.0024 FIRE: 14 16:12:11 -2362.927702* 0.0033 FIRE: 15 16:12:11 -2362.927703* 0.0052 FIRE: 16 16:12:11 -2362.927703* 0.0061 FIRE: 17 16:12:11 -2362.927703* 0.0058 FIRE: 18 16:12:11 -2362.927704* 0.0041 FIRE: 19 16:12:11 -2362.927704* 0.0024 FIRE: 20 16:12:11 -2362.927705* 0.0024 FIRE: 21 16:12:11 -2362.927705* 0.0046 FIRE: 22 16:12:11 -2362.927706* 0.0045 FIRE: 23 16:12:11 -2362.927707* 0.0023 FIRE: 24 16:12:11 -2362.927709* 0.0028 FIRE: 25 16:12:11 -2362.927710* 0.0042 FIRE: 26 16:12:11 -2362.927712* 0.0023 FIRE: 27 16:12:11 -2362.927715* 0.0039 FIRE: 28 16:12:11 -2362.927718* 0.0022 FIRE: 29 16:12:11 -2362.927721* 0.0042 FIRE: 30 16:12:11 -2362.927725* 0.0021 FIRE: 31 16:12:11 -2362.927730* 0.0033 FIRE: 32 16:12:11 -2362.927736* 0.0068 FIRE: 33 16:12:11 -2362.927742* 0.0132 FIRE: 34 16:12:11 -2362.927749* 0.0292 FIRE: 35 16:12:11 -2362.927752* 0.0678 FIRE: 36 16:12:11 -2362.927758* 0.0039 FIRE: 37 16:12:11 -2362.927754* 0.0602 FIRE: 38 16:12:11 -2362.927756* 0.0459 FIRE: 39 16:12:11 -2362.927758* 0.0208 FIRE: 40 16:12:11 -2362.927758* 0.0091 FIRE: 41 16:12:11 -2362.927758* 0.0085 FIRE: 42 16:12:11 -2362.927758* 0.0075 FIRE: 43 16:12:11 -2362.927759* 0.0060 FIRE: 44 16:12:11 -2362.927759* 0.0042 FIRE: 45 16:12:11 -2362.927759* 0.0022 FIRE: 46 16:12:11 -2362.927759* 0.0015 FIRE: 47 16:12:11 -2362.927759* 0.0016 FIRE: 48 16:12:11 -2362.927759* 0.0032 FIRE: 49 16:12:11 -2362.927759* 0.0043 FIRE: 50 16:12:11 -2362.927759* 0.0047 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002241 Iterations: 151 Function evaluations: 329 Current VFE: 3.002240849233658 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10232.377898325187 Current Relaxation Volume: -2.2358254926894006 Current Cell: [[2.17099516e+01 0.00000000e+00 0.00000000e+00] [3.88188554e-09 2.17099519e+01 0.00000000e+00] [3.85063377e-07 3.65622212e-07 2.17099516e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:14 -2362.927759* 0.0026 FIRE: 1 16:12:14 -2362.927760* 0.0427 FIRE: 2 16:12:14 -2362.927739* 0.1468 FIRE: 3 16:12:14 -2362.927763* 0.0163 FIRE: 4 16:12:14 -2362.927763* 0.0118 FIRE: 5 16:12:14 -2362.927763* 0.0041 FIRE: 6 16:12:14 -2362.927763* 0.0044 FIRE: 7 16:12:14 -2362.927763* 0.0103 FIRE: 8 16:12:14 -2362.927764* 0.0119 FIRE: 9 16:12:14 -2362.927764* 0.0090 FIRE: 10 16:12:14 -2362.927764* 0.0029 FIRE: 11 16:12:14 -2362.927765* 0.0047 FIRE: 12 16:12:14 -2362.927765* 0.0092 FIRE: 13 16:12:14 -2362.927766* 0.0071 FIRE: 14 16:12:14 -2362.927767* 0.0014 FIRE: 15 16:12:14 -2362.927767* 0.0081 FIRE: 16 16:12:14 -2362.927769* 0.0042 FIRE: 17 16:12:14 -2362.927770* 0.0069 FIRE: 18 16:12:14 -2362.927771* 0.0043 FIRE: 19 16:12:14 -2362.927773* 0.0092 FIRE: 20 16:12:14 -2362.927776* 0.0028 FIRE: 21 16:12:14 -2362.927778* 0.0041 FIRE: 22 16:12:14 -2362.927782* 0.0133 FIRE: 23 16:12:14 -2362.927784* 0.0297 FIRE: 24 16:12:14 -2362.927784* 0.0674 FIRE: 25 16:12:14 -2362.927790* 0.0010 FIRE: 26 16:12:14 -2362.927786* 0.0603 FIRE: 27 16:12:14 -2362.927788* 0.0454 FIRE: 28 16:12:14 -2362.927790* 0.0191 FIRE: 29 16:12:14 -2362.927790* 0.0118 FIRE: 30 16:12:14 -2362.927790* 0.0111 FIRE: 31 16:12:14 -2362.927790* 0.0096 FIRE: 32 16:12:14 -2362.927790* 0.0076 FIRE: 33 16:12:14 -2362.927790* 0.0052 FIRE: 34 16:12:14 -2362.927790* 0.0024 FIRE: 35 16:12:14 -2362.927790* 0.0010 FIRE: 36 16:12:14 -2362.927790* 0.0027 FIRE: 37 16:12:14 -2362.927790* 0.0047 FIRE: 38 16:12:14 -2362.927790* 0.0060 FIRE: 39 16:12:14 -2362.927790* 0.0063 FIRE: 40 16:12:14 -2362.927791* 0.0052 FIRE: 41 16:12:14 -2362.927791* 0.0028 FIRE: 42 16:12:14 -2362.927791* 0.0010 FIRE: 43 16:12:14 -2362.927791* 0.0036 FIRE: 44 16:12:14 -2362.927791* 0.0049 FIRE: 45 16:12:14 -2362.927792* 0.0035 FIRE: 46 16:12:14 -2362.927792* 0.0010 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002208 Iterations: 137 Function evaluations: 316 Current VFE: 3.0022080197086325 Energy of Supercell: -2370.560000023058 Unrelaxed Cell Volume: 10230.142072832497 Current Relaxed Cell Volume: 10232.38354578184 Current Relaxation Volume: -2.241472949343006 Current Cell: [[2.17099557e+01 0.00000000e+00 0.00000000e+00] [3.86796864e-09 2.17099559e+01 0.00000000e+00] [3.92322069e-07 3.73375249e-07 2.17099555e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:16 -2362.927792* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002208 Iterations: 136 Function evaluations: 303 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:19 -2362.927792* 0.0010 FIRE: 1 16:12:19 -2362.927794* 0.0066 FIRE: 2 16:12:19 -2362.927783* 0.1123 FIRE: 3 16:12:19 -2362.927632* 0.3781 FIRE: 4 16:12:19 -2362.927796* 0.0334 FIRE: 5 16:12:19 -2362.927797* 0.0241 FIRE: 6 16:12:19 -2362.927797* 0.0082 FIRE: 7 16:12:19 -2362.927797* 0.0096 FIRE: 8 16:12:19 -2362.927797* 0.0090 FIRE: 9 16:12:19 -2362.927797* 0.0077 FIRE: 10 16:12:19 -2362.927797* 0.0059 FIRE: 11 16:12:19 -2362.927798* 0.0037 FIRE: 12 16:12:19 -2362.927798* 0.0013 FIRE: 13 16:12:19 -2362.927798* 0.0010 FIRE: 14 16:12:19 -2362.927798* 0.0029 FIRE: 15 16:12:19 -2362.927798* 0.0044 FIRE: 16 16:12:19 -2362.927798* 0.0052 FIRE: 17 16:12:19 -2362.927798* 0.0049 FIRE: 18 16:12:19 -2362.927798* 0.0035 FIRE: 19 16:12:19 -2362.927798* 0.0011 FIRE: 20 16:12:19 -2362.927798* 0.0017 Optimization terminated successfully. Current function value: 3.002202 Iterations: 183 Function evaluations: 437 --------------- Calculation Completed. Number Of Atoms in Supercell: 512 Vacancy Formation Energy (relaxed): 3.0022017529026925 Vacancy Formation Energy (unrelaxed): 3.6115251443616216 Unrelaxed Cell Volume: 10230.142072832497 Relaxed Cell Volume: 10232.38354578184 Relaxation Volume: -2.241472949343006 Relaxed Cell Vector: [21.709959446225827, 3.901935424741541e-09, 21.709959510963422, 3.999891420259784e-07, 3.74230505936231e-07, 21.709959686147123] Unrelaxed Cell Vector: [21.708370327949524, 0.0, 21.708370327949524, 0.0, 0.0, 21.708370327949524] Relaxed Cell: [[2.17099594e+01 0.00000000e+00 0.00000000e+00] [3.90193542e-09 2.17099595e+01 0.00000000e+00] [3.99989142e-07 3.74230506e-07 2.17099597e+01]] Unrelaxed Cell: [[21.70837033 0. 0. ] [ 0. 21.70837033 0. ] [ 0. 0. 21.70837033]] Supercell Size: 5 Unrelaxed Cell: [[27.13546291 0. 0. ] [ 0. 27.13546291 0. ] [ 0. 0. 27.13546291]] Unrelaxed Cell Vector: [27.135462909936905, 0.0, 27.135462909936905, 0.0, 0.0, 27.135462909936905] Unrelaxed Cell Energy: -4630.000000044896 Energy of Unrelaxed Cell With Vacancy: -4630.000000044896 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:23 -4621.758475* 0.6439 FIRE: 1 16:12:23 -4621.786915* 0.5900 FIRE: 2 16:12:23 -4621.829044* 0.4908 FIRE: 3 16:12:23 -4621.866741* 0.3618 FIRE: 4 16:12:23 -4621.941258* 2.6855 FIRE: 5 16:12:23 -4620.273161* 0.6729 FIRE: 6 16:12:23 -4620.289465* 0.6428 FIRE: 7 16:12:23 -4620.319510* 0.5842 FIRE: 8 16:12:23 -4620.421340* 20.1328 FIRE: 9 16:12:23 -4621.873208* 0.3382 FIRE: 10 16:12:23 -4621.873761* 0.3440 FIRE: 11 16:12:23 -4621.874876* 0.3572 FIRE: 12 16:12:23 -4621.876586* 0.3819 FIRE: 13 16:12:23 -4621.878973* 0.4258 FIRE: 14 16:12:23 -4621.882237* 0.5029 FIRE: 15 16:12:23 -4621.886845* 0.6390 FIRE: 16 16:12:23 -4621.893903* 0.8840 FIRE: 17 16:12:23 -4621.907995* 1.4056 FIRE: 18 16:12:23 -4621.944508* 2.6391 FIRE: 19 16:12:23 -4622.073241* 5.4938 FIRE: 20 16:12:23 -4622.322433* 4.9278 FIRE: 21 16:12:23 -4622.343132* 1.4146 FIRE: 22 16:12:23 -4622.340239* 1.9956 FIRE: 23 16:12:23 -4622.341537* 1.7694 FIRE: 24 16:12:23 -4622.343571* 1.3237 FIRE: 25 16:12:23 -4622.345410* 0.6820 FIRE: 26 16:12:23 -4622.346165* 0.2017 FIRE: 27 16:12:23 -4622.345704* 0.8107 FIRE: 28 16:12:23 -4622.345768* 0.7801 FIRE: 29 16:12:23 -4622.345889* 0.7202 FIRE: 30 16:12:23 -4622.346052* 0.6338 FIRE: 31 16:12:23 -4622.346237* 0.5249 FIRE: 32 16:12:23 -4622.346424* 0.3987 FIRE: 33 16:12:23 -4622.346594* 0.2612 FIRE: 34 16:12:23 -4622.346737* 0.1980 FIRE: 35 16:12:23 -4622.346858* 0.1969 FIRE: 36 16:12:23 -4622.346960* 0.1955 FIRE: 37 16:12:23 -4622.347061* 0.2913 FIRE: 38 16:12:23 -4622.347199* 0.3718 FIRE: 39 16:12:23 -4622.347414* 0.3993 FIRE: 40 16:12:23 -4622.347734* 0.3613 FIRE: 41 16:12:23 -4622.348151* 0.2504 FIRE: 42 16:12:23 -4622.348620* 0.1849 FIRE: 43 16:12:23 -4622.349087* 0.1822 FIRE: 44 16:12:23 -4622.349589* 0.2863 FIRE: 45 16:12:23 -4622.350252* 0.2996 FIRE: 46 16:12:23 -4622.351108* 0.1675 FIRE: 47 16:12:23 -4622.352016* 0.1598 FIRE: 48 16:12:23 -4622.352982* 0.2718 FIRE: 49 16:12:23 -4622.354199* 0.1531 FIRE: 50 16:12:23 -4622.355475* 0.1741 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.014483 Iterations: 279 Function evaluations: 540 Current VFE: 3.0144826923906294 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19982.16483875742 Current Relaxation Volume: -1.4186027564683172 Current Cell: [[ 2.71361055e+01 0.00000000e+00 0.00000000e+00] [-1.42288762e-07 2.71361049e+01 0.00000000e+00] [ 2.20354042e-07 1.34240040e-07 2.71361048e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:30 -4622.355517* 0.2724 FIRE: 1 16:12:30 -4622.337983* 3.5491 FIRE: 2 16:12:30 -4622.174772* 16.5282 FIRE: 3 16:12:30 -4622.313600* 4.8753 FIRE: 4 16:12:30 -4622.327539* 4.2426 FIRE: 5 16:12:30 -4622.347632* 2.7196 FIRE: 6 16:12:30 -4622.358326* 0.1063 FIRE: 7 16:12:30 -4622.348190* 3.2397 FIRE: 8 16:12:30 -4622.349768* 2.9658 FIRE: 9 16:12:30 -4622.352408* 2.4541 FIRE: 10 16:12:30 -4622.355281* 1.7685 FIRE: 11 16:12:30 -4622.357546* 0.9863 FIRE: 12 16:12:30 -4622.358616* 0.1843 FIRE: 13 16:12:30 -4622.358348* 0.5533 FIRE: 14 16:12:30 -4622.358361* 0.5446 FIRE: 15 16:12:30 -4622.358387* 0.5272 FIRE: 16 16:12:30 -4622.358424* 0.5014 FIRE: 17 16:12:30 -4622.358470* 0.4676 FIRE: 18 16:12:30 -4622.358522* 0.4263 FIRE: 19 16:12:30 -4622.358578* 0.3780 FIRE: 20 16:12:30 -4622.358635* 0.3236 FIRE: 21 16:12:30 -4622.358695* 0.2575 FIRE: 22 16:12:30 -4622.358753* 0.1790 FIRE: 23 16:12:30 -4622.358805* 0.1015 FIRE: 24 16:12:30 -4622.358845* 0.1015 FIRE: 25 16:12:30 -4622.358871* 0.1068 FIRE: 26 16:12:30 -4622.358891* 0.1919 FIRE: 27 16:12:30 -4622.358918* 0.2544 FIRE: 28 16:12:30 -4622.358968* 0.2844 FIRE: 29 16:12:30 -4622.359054* 0.2734 FIRE: 30 16:12:30 -4622.359179* 0.2154 FIRE: 31 16:12:30 -4622.359328* 0.1109 FIRE: 32 16:12:30 -4622.359472* 0.0953 FIRE: 33 16:12:30 -4622.359604* 0.1511 FIRE: 34 16:12:30 -4622.359762* 0.2165 FIRE: 35 16:12:30 -4622.359992* 0.1873 FIRE: 36 16:12:30 -4622.360279* 0.0870 FIRE: 37 16:12:30 -4622.360561* 0.1208 FIRE: 38 16:12:30 -4622.360876* 0.1930 FIRE: 39 16:12:30 -4622.361299* 0.0764 FIRE: 40 16:12:30 -4622.361723* 0.1428 FIRE: 41 16:12:30 -4622.362210* 0.1517 FIRE: 42 16:12:30 -4622.362756* 0.1082 FIRE: 43 16:12:30 -4622.363326* 0.1214 FIRE: 44 16:12:30 -4622.363895* 0.1975 FIRE: 45 16:12:30 -4622.364529* 0.0556 FIRE: 46 16:12:30 -4622.365112* 0.0561 FIRE: 47 16:12:30 -4622.365577* 0.2627 FIRE: 48 16:12:30 -4622.365624* 0.6593 FIRE: 49 16:12:30 -4622.366106* 0.0534 FIRE: 50 16:12:30 -4622.365778* 0.5474 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.004061 Iterations: 176 Function evaluations: 374 Current VFE: 3.004061237172209 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19984.94345321183 Current Relaxation Volume: -4.197217210876261 Current Cell: [[ 2.71373629e+01 0.00000000e+00 0.00000000e+00] [-1.42640041e-07 2.71373629e+01 0.00000000e+00] [ 2.26695471e-07 1.37838874e-07 2.71373627e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:35 -4622.365939* 0.3612 FIRE: 1 16:12:35 -4622.318026* 7.6602 FIRE: 2 16:12:35 -4622.031185* 5.0901 FIRE: 3 16:12:35 -4622.103446* 6.1931 FIRE: 4 16:12:35 -4622.287878* 5.9547 FIRE: 5 16:12:35 -4622.240605* 13.3339 FIRE: 6 16:12:35 -4622.324627* 7.0484 FIRE: 7 16:12:35 -4622.366282* 0.0205 FIRE: 8 16:12:35 -4622.366282* 0.0205 FIRE: 9 16:12:35 -4622.366283* 0.0205 FIRE: 10 16:12:35 -4622.366284* 0.0205 FIRE: 11 16:12:35 -4622.366286* 0.0204 FIRE: 12 16:12:35 -4622.366288* 0.0204 FIRE: 13 16:12:35 -4622.366291* 0.0204 FIRE: 14 16:12:35 -4622.366294* 0.0203 FIRE: 15 16:12:35 -4622.366298* 0.0203 FIRE: 16 16:12:35 -4622.366303* 0.0202 FIRE: 17 16:12:35 -4622.366309* 0.0201 FIRE: 18 16:12:35 -4622.366317* 0.0200 FIRE: 19 16:12:35 -4622.366327* 0.0199 FIRE: 20 16:12:35 -4622.366338* 0.0198 FIRE: 21 16:12:35 -4622.366353* 0.0196 FIRE: 22 16:12:35 -4622.366371* 0.0193 FIRE: 23 16:12:35 -4622.366392* 0.0190 FIRE: 24 16:12:35 -4622.366418* 0.0187 FIRE: 25 16:12:35 -4622.366449* 0.0183 FIRE: 26 16:12:35 -4622.366487* 0.0178 FIRE: 27 16:12:35 -4622.366531* 0.0172 FIRE: 28 16:12:35 -4622.366583* 0.0164 FIRE: 29 16:12:35 -4622.366644* 0.0156 FIRE: 30 16:12:35 -4622.366714* 0.0146 FIRE: 31 16:12:35 -4622.366794* 0.0134 FIRE: 32 16:12:35 -4622.366883* 0.0121 FIRE: 33 16:12:35 -4622.366980* 0.0105 FIRE: 34 16:12:35 -4622.367083* 0.0365 FIRE: 35 16:12:35 -4622.367160* 0.1553 FIRE: 36 16:12:35 -4622.366992* 0.5154 FIRE: 37 16:12:35 -4622.367278* 0.0836 FIRE: 38 16:12:35 -4622.367282* 0.0600 FIRE: 39 16:12:35 -4622.367287* 0.0193 FIRE: 40 16:12:35 -4622.367288* 0.0257 FIRE: 41 16:12:35 -4622.367288* 0.0239 FIRE: 42 16:12:35 -4622.367288* 0.0203 FIRE: 43 16:12:35 -4622.367289* 0.0153 FIRE: 44 16:12:35 -4622.367289* 0.0094 FIRE: 45 16:12:35 -4622.367290* 0.0059 FIRE: 46 16:12:35 -4622.367290* 0.0059 FIRE: 47 16:12:35 -4622.367291* 0.0082 FIRE: 48 16:12:35 -4622.367292* 0.0121 FIRE: 49 16:12:35 -4622.367293* 0.0138 FIRE: 50 16:12:35 -4622.367294* 0.0128 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002668 Iterations: 150 Function evaluations: 344 Current VFE: 3.0026677051191655 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19983.593810617174 Current Relaxation Volume: -2.8475746162221185 Current Cell: [[ 2.71367522e+01 0.00000000e+00 0.00000000e+00] [-1.41811101e-07 2.71367514e+01 0.00000000e+00] [ 2.32959175e-07 1.41613271e-07 2.71367522e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:40 -4622.367332* 0.1072 FIRE: 1 16:12:40 -4622.363577* 1.9241 FIRE: 2 16:12:40 -4622.326011* 4.8518 FIRE: 3 16:12:40 -4622.365376* 1.2732 FIRE: 4 16:12:40 -4622.328857* 6.7562 FIRE: 5 16:12:40 -4622.351680* 4.1093 FIRE: 6 16:12:40 -4622.367038* 0.5538 FIRE: 7 16:12:40 -4622.360264* 2.3104 FIRE: 8 16:12:40 -4622.361076* 2.1856 FIRE: 9 16:12:40 -4622.362525* 1.9369 FIRE: 10 16:12:40 -4622.364288* 1.5672 FIRE: 11 16:12:40 -4622.365948* 1.0844 FIRE: 12 16:12:40 -4622.367080* 0.5045 FIRE: 13 16:12:40 -4622.367355* 0.1448 FIRE: 14 16:12:40 -4622.367356* 0.1423 FIRE: 15 16:12:40 -4622.367357* 0.1373 FIRE: 16 16:12:40 -4622.367360* 0.1299 FIRE: 17 16:12:40 -4622.367362* 0.1202 FIRE: 18 16:12:40 -4622.367366* 0.1085 FIRE: 19 16:12:40 -4622.367369* 0.0949 FIRE: 20 16:12:40 -4622.367372* 0.0797 FIRE: 21 16:12:40 -4622.367375* 0.0614 FIRE: 22 16:12:40 -4622.367378* 0.0397 FIRE: 23 16:12:40 -4622.367380* 0.0150 FIRE: 24 16:12:40 -4622.367380* 0.0116 FIRE: 25 16:12:40 -4622.367380* 0.0115 FIRE: 26 16:12:40 -4622.367380* 0.0112 FIRE: 27 16:12:40 -4622.367380* 0.0109 FIRE: 28 16:12:40 -4622.367380* 0.0105 FIRE: 29 16:12:40 -4622.367380* 0.0100 FIRE: 30 16:12:40 -4622.367380* 0.0094 FIRE: 31 16:12:40 -4622.367381* 0.0087 FIRE: 32 16:12:40 -4622.367381* 0.0079 FIRE: 33 16:12:40 -4622.367381* 0.0069 FIRE: 34 16:12:40 -4622.367381* 0.0057 FIRE: 35 16:12:40 -4622.367381* 0.0053 FIRE: 36 16:12:40 -4622.367381* 0.0053 FIRE: 37 16:12:40 -4622.367382* 0.0053 FIRE: 38 16:12:40 -4622.367382* 0.0053 FIRE: 39 16:12:40 -4622.367382* 0.0053 FIRE: 40 16:12:40 -4622.367383* 0.0053 FIRE: 41 16:12:40 -4622.367384* 0.0053 FIRE: 42 16:12:40 -4622.367384* 0.0053 FIRE: 43 16:12:40 -4622.367385* 0.0053 FIRE: 44 16:12:40 -4622.367387* 0.0052 FIRE: 45 16:12:40 -4622.367388* 0.0052 FIRE: 46 16:12:40 -4622.367390* 0.0051 FIRE: 47 16:12:40 -4622.367392* 0.0051 FIRE: 48 16:12:40 -4622.367394* 0.0050 FIRE: 49 16:12:40 -4622.367397* 0.0049 FIRE: 50 16:12:40 -4622.367401* 0.0049 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002595 Iterations: 166 Function evaluations: 360 Current VFE: 3.0025952547384804 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19983.183186898394 Current Relaxation Volume: -2.4369508974414202 Current Cell: [[ 2.71365663e+01 0.00000000e+00 0.00000000e+00] [-1.38793703e-07 2.71365656e+01 0.00000000e+00] [ 2.36767801e-07 1.44897621e-07 2.71365663e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:43 -4622.367405* 0.0285 FIRE: 1 16:12:43 -4622.367167* 0.4823 FIRE: 2 16:12:43 -4622.364475* 1.5342 FIRE: 3 16:12:43 -4622.367427* 0.0368 FIRE: 4 16:12:43 -4622.367428* 0.0266 FIRE: 5 16:12:43 -4622.367429* 0.0092 FIRE: 6 16:12:43 -4622.367430* 0.0099 FIRE: 7 16:12:43 -4622.367431* 0.0232 FIRE: 8 16:12:43 -4622.367432* 0.0267 FIRE: 9 16:12:43 -4622.367434* 0.0203 FIRE: 10 16:12:43 -4622.367436* 0.0065 FIRE: 11 16:12:43 -4622.367438* 0.0107 FIRE: 12 16:12:43 -4622.367440* 0.0207 FIRE: 13 16:12:43 -4622.367444* 0.0157 FIRE: 14 16:12:44 -4622.367448* 0.0046 FIRE: 15 16:12:44 -4622.367453* 0.0184 FIRE: 16 16:12:44 -4622.367459* 0.0090 FIRE: 17 16:12:44 -4622.367466* 0.0160 FIRE: 18 16:12:44 -4622.367476* 0.0090 FIRE: 19 16:12:44 -4622.367486* 0.0212 FIRE: 20 16:12:44 -4622.367499* 0.0076 FIRE: 21 16:12:44 -4622.367513* 0.0070 FIRE: 22 16:12:44 -4622.367530* 0.0268 FIRE: 23 16:12:44 -4622.367545* 0.0655 FIRE: 24 16:12:44 -4622.367544* 0.1527 FIRE: 25 16:12:44 -4622.367571* 0.0033 FIRE: 26 16:12:44 -4622.367550* 0.1394 FIRE: 27 16:12:44 -4622.367560* 0.1044 FIRE: 28 16:12:44 -4622.367570* 0.0434 FIRE: 29 16:12:44 -4622.367572* 0.0278 FIRE: 30 16:12:44 -4622.367572* 0.0261 FIRE: 31 16:12:44 -4622.367572* 0.0228 FIRE: 32 16:12:44 -4622.367573* 0.0180 FIRE: 33 16:12:44 -4622.367573* 0.0122 FIRE: 34 16:12:44 -4622.367573* 0.0058 FIRE: 35 16:12:44 -4622.367574* 0.0032 FIRE: 36 16:12:44 -4622.367574* 0.0064 FIRE: 37 16:12:44 -4622.367574* 0.0111 FIRE: 38 16:12:44 -4622.367574* 0.0142 FIRE: 39 16:12:44 -4622.367575* 0.0147 FIRE: 40 16:12:44 -4622.367575* 0.0123 FIRE: 41 16:12:44 -4622.367576* 0.0067 FIRE: 42 16:12:44 -4622.367577* 0.0032 FIRE: 43 16:12:44 -4622.367578* 0.0084 FIRE: 44 16:12:44 -4622.367579* 0.0117 FIRE: 45 16:12:44 -4622.367581* 0.0085 FIRE: 46 16:12:44 -4622.367582* 0.0031 FIRE: 47 16:12:44 -4622.367584* 0.0091 FIRE: 48 16:12:44 -4622.367587* 0.0084 FIRE: 49 16:12:44 -4622.367590* 0.0030 FIRE: 50 16:12:44 -4622.367594* 0.0096 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002406 Iterations: 151 Function evaluations: 346 Current VFE: 3.0024058722601694 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19983.094194803052 Current Relaxation Volume: -2.347958802100038 Current Cell: [[ 2.71365260e+01 0.00000000e+00 0.00000000e+00] [-1.42621587e-07 2.71365258e+01 0.00000000e+00] [ 2.42966842e-07 1.43783300e-07 2.71365255e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:47 -4622.367594* 0.0158 FIRE: 1 16:12:47 -4622.367523* 0.2665 FIRE: 2 16:12:47 -4622.366685* 0.8764 FIRE: 3 16:12:47 -4622.367601* 0.0542 FIRE: 4 16:12:47 -4622.367602* 0.0392 FIRE: 5 16:12:47 -4622.367604* 0.0134 FIRE: 6 16:12:47 -4622.367604* 0.0154 FIRE: 7 16:12:47 -4622.367605* 0.0143 FIRE: 8 16:12:47 -4622.367605* 0.0123 FIRE: 9 16:12:47 -4622.367605* 0.0094 FIRE: 10 16:12:47 -4622.367605* 0.0060 FIRE: 11 16:12:47 -4622.367605* 0.0027 FIRE: 12 16:12:48 -4622.367605* 0.0027 FIRE: 13 16:12:48 -4622.367606* 0.0045 FIRE: 14 16:12:48 -4622.367606* 0.0069 FIRE: 15 16:12:48 -4622.367606* 0.0081 FIRE: 16 16:12:48 -4622.367606* 0.0078 FIRE: 17 16:12:48 -4622.367607* 0.0055 FIRE: 18 16:12:48 -4622.367608* 0.0027 FIRE: 19 16:12:48 -4622.367608* 0.0029 FIRE: 20 16:12:48 -4622.367609* 0.0060 FIRE: 21 16:12:48 -4622.367610* 0.0060 FIRE: 22 16:12:48 -4622.367612* 0.0026 FIRE: 23 16:12:48 -4622.367613* 0.0036 FIRE: 24 16:12:48 -4622.367615* 0.0056 FIRE: 25 16:12:48 -4622.367618* 0.0025 FIRE: 26 16:12:48 -4622.367621* 0.0051 FIRE: 27 16:12:48 -4622.367624* 0.0025 FIRE: 28 16:12:48 -4622.367629* 0.0054 FIRE: 29 16:12:48 -4622.367634* 0.0023 FIRE: 30 16:12:48 -4622.367640* 0.0050 FIRE: 31 16:12:48 -4622.367647* 0.0092 FIRE: 32 16:12:48 -4622.367655* 0.0159 FIRE: 33 16:12:48 -4622.367663* 0.0325 FIRE: 34 16:12:48 -4622.367668* 0.0736 FIRE: 35 16:12:48 -4622.367674* 0.0043 FIRE: 36 16:12:48 -4622.367670* 0.0653 FIRE: 37 16:12:48 -4622.367672* 0.0498 FIRE: 38 16:12:48 -4622.367674* 0.0225 FIRE: 39 16:12:48 -4622.367675* 0.0098 FIRE: 40 16:12:48 -4622.367675* 0.0092 FIRE: 41 16:12:48 -4622.367675* 0.0081 FIRE: 42 16:12:48 -4622.367675* 0.0065 FIRE: 43 16:12:48 -4622.367675* 0.0046 FIRE: 44 16:12:48 -4622.367675* 0.0024 FIRE: 45 16:12:48 -4622.367675* 0.0017 FIRE: 46 16:12:48 -4622.367675* 0.0017 FIRE: 47 16:12:48 -4622.367676* 0.0034 FIRE: 48 16:12:48 -4622.367676* 0.0047 FIRE: 49 16:12:48 -4622.367676* 0.0051 FIRE: 50 16:12:48 -4622.367676* 0.0044 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002324 Iterations: 143 Function evaluations: 336 Current VFE: 3.0023237657278514 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19983.010768742155 Current Relaxation Volume: -2.2645327412028564 Current Cell: [[ 2.71364881e+01 0.00000000e+00 0.00000000e+00] [-1.46813120e-07 2.71364882e+01 0.00000000e+00] [ 2.38916865e-07 1.44849083e-07 2.71364878e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:51 -4622.367676* 0.0017 FIRE: 1 16:12:51 -4622.367680* 0.0245 FIRE: 2 16:12:51 -4622.367508* 0.3940 FIRE: 3 16:12:51 -4622.365577* 1.4202 FIRE: 4 16:12:51 -4622.367630* 0.2269 FIRE: 5 16:12:51 -4622.367658* 0.1653 FIRE: 6 16:12:51 -4622.367685* 0.0581 FIRE: 7 16:12:51 -4622.367684* 0.0661 FIRE: 8 16:12:51 -4622.367685* 0.0615 FIRE: 9 16:12:51 -4622.367686* 0.0527 FIRE: 10 16:12:51 -4622.367687* 0.0402 FIRE: 11 16:12:51 -4622.367688* 0.0249 FIRE: 12 16:12:51 -4622.367689* 0.0081 FIRE: 13 16:12:51 -4622.367689* 0.0088 FIRE: 14 16:12:51 -4622.367689* 0.0086 FIRE: 15 16:12:51 -4622.367689* 0.0083 FIRE: 16 16:12:51 -4622.367689* 0.0079 FIRE: 17 16:12:51 -4622.367689* 0.0073 FIRE: 18 16:12:51 -4622.367689* 0.0066 FIRE: 19 16:12:51 -4622.367689* 0.0058 FIRE: 20 16:12:51 -4622.367689* 0.0049 FIRE: 21 16:12:51 -4622.367689* 0.0039 FIRE: 22 16:12:51 -4622.367690* 0.0026 FIRE: 23 16:12:51 -4622.367690* 0.0015 FIRE: 24 16:12:51 -4622.367690* 0.0015 FIRE: 25 16:12:51 -4622.367690* 0.0016 FIRE: 26 16:12:51 -4622.367690* 0.0028 FIRE: 27 16:12:51 -4622.367690* 0.0037 FIRE: 28 16:12:51 -4622.367690* 0.0041 FIRE: 29 16:12:51 -4622.367690* 0.0038 FIRE: 30 16:12:51 -4622.367690* 0.0028 FIRE: 31 16:12:51 -4622.367691* 0.0015 FIRE: 32 16:12:51 -4622.367691* 0.0015 FIRE: 33 16:12:51 -4622.367691* 0.0028 FIRE: 34 16:12:51 -4622.367692* 0.0032 FIRE: 35 16:12:51 -4622.367693* 0.0020 FIRE: 36 16:12:52 -4622.367693* 0.0015 FIRE: 37 16:12:52 -4622.367694* 0.0026 FIRE: 38 16:12:52 -4622.367695* 0.0023 FIRE: 39 16:12:52 -4622.367696* 0.0014 FIRE: 40 16:12:52 -4622.367698* 0.0028 FIRE: 41 16:12:52 -4622.367700* 0.0014 FIRE: 42 16:12:52 -4622.367702* 0.0028 FIRE: 43 16:12:52 -4622.367705* 0.0013 FIRE: 44 16:12:52 -4622.367708* 0.0019 FIRE: 45 16:12:52 -4622.367711* 0.0040 FIRE: 46 16:12:52 -4622.367715* 0.0070 FIRE: 47 16:12:52 -4622.367720* 0.0153 FIRE: 48 16:12:52 -4622.367724* 0.0375 FIRE: 49 16:12:52 -4622.367721* 0.0978 FIRE: 50 16:12:52 -4622.367732* 0.0088 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002268 Iterations: 144 Function evaluations: 321 Current VFE: 3.0022684218274662 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19983.03220976859 Current Relaxation Volume: -2.285973767637188 Current Cell: [[ 2.71364977e+01 0.00000000e+00 0.00000000e+00] [-1.43849141e-07 2.71364979e+01 0.00000000e+00] [ 2.46369286e-07 1.48884929e-07 2.71364976e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:55 -4622.367732* 0.0073 FIRE: 1 16:12:55 -4622.367717* 0.1228 FIRE: 2 16:12:55 -4622.367536* 0.4129 FIRE: 3 16:12:55 -4622.367733* 0.0356 FIRE: 4 16:12:55 -4622.367734* 0.0257 FIRE: 5 16:12:55 -4622.367734* 0.0088 FIRE: 6 16:12:55 -4622.367734* 0.0102 FIRE: 7 16:12:55 -4622.367734* 0.0095 FIRE: 8 16:12:55 -4622.367734* 0.0082 FIRE: 9 16:12:55 -4622.367735* 0.0063 FIRE: 10 16:12:55 -4622.367735* 0.0039 FIRE: 11 16:12:55 -4622.367735* 0.0014 FIRE: 12 16:12:55 -4622.367735* 0.0010 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002265 Iterations: 133 Function evaluations: 316 Current VFE: 3.002265350185553 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19983.000653175397 Current Relaxation Volume: -2.254417174444825 Current Cell: [[ 2.71364836e+01 0.00000000e+00 0.00000000e+00] [-1.47137396e-07 2.71364834e+01 0.00000000e+00] [ 2.52857613e-07 1.50078165e-07 2.71364833e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:12:59 -4622.367735* 0.0012 FIRE: 1 16:12:59 -4622.367736* 0.0204 FIRE: 2 16:12:59 -4622.367616* 0.3286 FIRE: 3 16:12:59 -4622.366277* 1.1750 FIRE: 4 16:12:59 -4622.367704* 0.1782 FIRE: 5 16:12:59 -4622.367722* 0.1296 FIRE: 6 16:12:59 -4622.367739* 0.0453 FIRE: 7 16:12:59 -4622.367738* 0.0522 FIRE: 8 16:12:59 -4622.367738* 0.0486 FIRE: 9 16:12:59 -4622.367739* 0.0416 FIRE: 10 16:12:59 -4622.367740* 0.0317 FIRE: 11 16:12:59 -4622.367741* 0.0197 FIRE: 12 16:12:59 -4622.367741* 0.0064 FIRE: 13 16:12:59 -4622.367741* 0.0070 FIRE: 14 16:12:59 -4622.367741* 0.0069 FIRE: 15 16:12:59 -4622.367741* 0.0067 FIRE: 16 16:12:59 -4622.367741* 0.0063 FIRE: 17 16:12:59 -4622.367741* 0.0058 FIRE: 18 16:12:59 -4622.367741* 0.0053 FIRE: 19 16:12:59 -4622.367741* 0.0046 FIRE: 20 16:12:59 -4622.367741* 0.0039 FIRE: 21 16:12:59 -4622.367741* 0.0031 FIRE: 22 16:12:59 -4622.367741* 0.0021 FIRE: 23 16:12:59 -4622.367741* 0.0010 FIRE: 24 16:12:59 -4622.367741* 0.0009 Relaxation Completed. Steps: 24 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002259 Iterations: 137 Function evaluations: 325 Current VFE: 3.0022587837029278 Energy of Supercell: -4630.000000044896 Unrelaxed Cell Volume: 19980.746236000952 Current Relaxed Cell Volume: 19982.994703146385 Current Relaxation Volume: -2.2484671454330964 Current Cell: [[ 2.71364805e+01 0.00000000e+00 0.00000000e+00] [-1.46202358e-07 2.71364807e+01 0.00000000e+00] [ 2.56668661e-07 1.53694144e-07 2.71364811e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:03 -4622.367741* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.002259 Iterations: 120 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:13:07 -4622.367741* 0.0009 FIRE: 1 16:13:07 -4622.367743* 0.0044 FIRE: 2 16:13:07 -4622.367740* 0.0749 FIRE: 3 16:13:07 -4622.367672* 0.2586 FIRE: 4 16:13:07 -4622.367746* 0.0301 FIRE: 5 16:13:07 -4622.367746* 0.0218 FIRE: 6 16:13:07 -4622.367747* 0.0075 FIRE: 7 16:13:07 -4622.367747* 0.0086 FIRE: 8 16:13:07 -4622.367747* 0.0080 FIRE: 9 16:13:07 -4622.367747* 0.0068 FIRE: 10 16:13:07 -4622.367747* 0.0052 FIRE: 11 16:13:07 -4622.367747* 0.0033 FIRE: 12 16:13:07 -4622.367747* 0.0012 FIRE: 13 16:13:07 -4622.367747* 0.0009 FIRE: 14 16:13:07 -4622.367747* 0.0026 FIRE: 15 16:13:07 -4622.367747* 0.0039 FIRE: 16 16:13:07 -4622.367747* 0.0046 FIRE: 17 16:13:07 -4622.367747* 0.0044 FIRE: 18 16:13:07 -4622.367747* 0.0031 FIRE: 19 16:13:07 -4622.367748* 0.0010 FIRE: 20 16:13:07 -4622.367748* 0.0016 Optimization terminated successfully. Current function value: 3.002252 Iterations: 176 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 1000 Vacancy Formation Energy (relaxed): 3.0022522799818034 Vacancy Formation Energy (unrelaxed): 3.611525144360712 Unrelaxed Cell Volume: 19980.746236000952 Relaxed Cell Volume: 19982.994703146385 Relaxation Volume: -2.2484671454330964 Relaxed Cell Vector: [27.13647764144863, -1.5073623156928176e-07, 27.13647743391305, 2.627295553120175e-07, 1.531120807155792e-07, 27.136477250205782] Unrelaxed Cell Vector: [27.135462909936905, 0.0, 27.135462909936905, 0.0, 0.0, 27.135462909936905] Relaxed Cell: [[ 2.71364776e+01 0.00000000e+00 0.00000000e+00] [-1.50736232e-07 2.71364774e+01 0.00000000e+00] [ 2.62729555e-07 1.53112081e-07 2.71364773e+01]] Unrelaxed Cell: [[27.13546291 0. 0. ] [ 0. 27.13546291 0. ] [ 0. 0. 27.13546291]] [Calculation Results Summary] Sizes: [3, 4, 5] Unrelaxed Formation Energy By Size: [3.611525144360712, 3.6115251443616216, 3.611525144360712] Formation Energy By Size: [3.002105664952296, 3.0022017529026925, 3.0022522799818034] Relaxation Volume By Size: [-2.2317574918297396, -2.241472949343006, -2.2484671454330964] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.61152514 3.61152514] Fitting Results: (array([ 3.61152514e+00, -4.24713886e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.00210566 3.00220175] Fitting Results: (array([ 3.00227187, -0.00448757]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-2.23175749 -2.24147295] Fitting Results: (array([-2.24856261, 0.45373812]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with data beginning 1 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.61152514 3.61152514] Fitting Results: (array([3.61152514e+00, 1.19265241e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.00220175 3.00225228] Fitting Results: (array([ 3.00230529, -0.0066265 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-2.24147295 -2.24846715] Fitting Results: (array([-2.25580532, 0.91727162]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.61152514 3.61152514 3.61152514] Fitting Results: (array([ 3.61152514e+00, -9.18715967e-12]), array([5.12634859e-25]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.00210566 3.00220175 3.00225228] Fitting Results: (array([ 3.0022862, -0.0049273]), array([8.96864662e-11]), 2, array([1.73240492, 0.02128544])) Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-2.23175749 -2.24147295 -2.24846715] Fitting Results: (array([-2.2516677 , 0.54903388]), array([4.21205371e-06]), 2, array([1.73240492, 0.02128544])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.61152514 3.61152514 3.61152514] Fitting Results: (array([ 3.61152514e+00, 6.52742959e-10, -1.76375940e-09]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [3.00210566 3.00220175 3.00225228] Fitting Results: (array([ 3.00232441, -0.01368261, 0.02332914]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 4] Matrix A (Ax = y): [[1. 0.03703704 0.01234568] [1. 0.015625 0.00390625] [1. 0.008 0.0016 ]] Data for Fitting: [-2.23175749 -2.24147295 -2.24846715] Fitting Results: (array([-2.25994934, 2.44641695, -5.05571084]), array([], dtype=float64), 3, array([1.73243559e+00, 2.27351353e-02, 3.80051182e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.61152514 3.61152514 3.61152514] Fitting Results: (array([ 3.61152514e+00, 3.49517800e-10, -2.67389418e-09]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [3.00210566 3.00220175 3.00225228] Fitting Results: (array([ 3.00231834, -0.00967187, 0.03536744]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 4.11522634e-03] [1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04]] Data for Fitting: [-2.23175749 -2.24147295 -2.24846715] Fitting Results: (array([-2.25863241, 1.5772403 , -7.66455772]), array([], dtype=float64), 3, array([1.73240774e+00, 2.14761184e-02, 2.65390853e-04])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.61152514 3.61152514 3.61152514] Fitting Results: (array([ 3.61152514e+00, 2.50848270e-10, -5.56911184e-09]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [3.00210566 3.00220175 3.00225228] Fitting Results: (array([ 3.0023145 , -0.00836677, 0.07366231]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) Fit with Size: [3 4 5] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 3.70370370e-02 1.37174211e-03] [1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05]] Data for Fitting: [-2.23175749 -2.24147295 -2.24846715] Fitting Results: (array([ -2.25780076, 1.29440992, -15.96352596]), array([], dtype=float64), 3, array([1.73240519e+00, 2.13086278e-02, 1.28423698e-04])) [Fitting Results Summary] Sizes: [3, 4, 5] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.6115251443622833, 3.611525144359756], [3.6115251443612033], [3.6115251443583127], [3.6115251443587706], [3.6115251443590615]] Formation Energy Fits By Size: [[3.002271871136764, 3.00230529199923], [3.0022861993173438], [3.002324414245282], [3.0023183373658378], [3.00231449978787]] Relaxation Volume Fits By Size: [[-2.248562607528361, -2.2558053183800757], [-2.251667700015273], [-2.2599493436612126], [-2.258632409344206], [-2.2578007591249367]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.611525144359756 "source-unit" "eV" "source-std-uncert-value" 6.503721124318124e-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" [ "diamond" ] } "host-a" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.630000000045078 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.00230529199923 "source-unit" "eV" "source-std-uncert-value" 2.0197987091138594e-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" [ "diamond" ] } "host-a" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.630000000045078 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -2.2558053183800757 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008378835684179046 } "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" [ "diamond" ] } "host-a" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } ]