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: Fe bcc EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_001 [2.860342010855675] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[14.30171005 0. 0. ] [ 0. 14.30171005 0. ] [ 0. 0. 14.30171005]] Unrelaxed Cell Vector: [14.301710054278375, 0.0, 14.301710054278375, 0.0, 0.0, 14.301710054278375] Unrelaxed Cell Energy: -1075.235416308781 Energy of Unrelaxed Cell With Vacancy: -1075.235416308781 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:07 -1070.045272 0.324011 FIRE: 1 13:36:07 -1070.061690 0.288374 FIRE: 2 13:36:07 -1070.089431 0.271086 FIRE: 3 13:36:07 -1070.121038 0.259123 FIRE: 4 13:36:07 -1070.151165 0.239881 FIRE: 5 13:36:07 -1070.179657 0.210802 FIRE: 6 13:36:07 -1070.209516 0.172591 FIRE: 7 13:36:07 -1070.241167 0.124621 FIRE: 8 13:36:07 -1070.273053 0.090211 FIRE: 9 13:36:07 -1070.298495 0.094526 FIRE: 10 13:36:07 -1070.319184 0.115402 FIRE: 11 13:36:07 -1070.339147 0.060947 FIRE: 12 13:36:07 -1070.353465 0.086781 FIRE: 13 13:36:07 -1070.368587 0.140891 FIRE: 14 13:36:07 -1070.390068 0.055705 FIRE: 15 13:36:07 -1070.407891 0.059386 FIRE: 16 13:36:07 -1070.425222 0.042547 FIRE: 17 13:36:07 -1070.431897 0.051395 FIRE: 18 13:36:07 -1070.435121 0.033684 FIRE: 19 13:36:07 -1070.438547 0.029648 FIRE: 20 13:36:07 -1070.440390 0.047521 FIRE: 21 13:36:07 -1070.442194 0.048873 FIRE: 22 13:36:07 -1070.444972 0.024655 FIRE: 23 13:36:07 -1070.447175 0.023011 FIRE: 24 13:36:07 -1070.447882 0.045213 FIRE: 25 13:36:07 -1070.448102 0.041547 FIRE: 26 13:36:07 -1070.448485 0.034586 FIRE: 27 13:36:07 -1070.448936 0.025064 FIRE: 28 13:36:07 -1070.449366 0.018508 FIRE: 29 13:36:07 -1070.449724 0.016766 FIRE: 30 13:36:07 -1070.450020 0.014782 FIRE: 31 13:36:07 -1070.450306 0.014390 FIRE: 32 13:36:07 -1070.450661 0.015923 FIRE: 33 13:36:07 -1070.451097 0.014978 FIRE: 34 13:36:07 -1070.451558 0.014673 FIRE: 35 13:36:07 -1070.451950 0.013699 FIRE: 36 13:36:07 -1070.452292 0.011987 FIRE: 37 13:36:07 -1070.452741 0.011758 FIRE: 38 13:36:07 -1070.453344 0.007741 FIRE: 39 13:36:07 -1070.453864 0.008046 FIRE: 40 13:36:07 -1070.454191 0.011185 FIRE: 41 13:36:07 -1070.454453 0.005574 FIRE: 42 13:36:07 -1070.454436 0.013117 FIRE: 43 13:36:07 -1070.454475 0.010887 FIRE: 44 13:36:07 -1070.454529 0.006868 FIRE: 45 13:36:07 -1070.454573 0.003144 FIRE: 46 13:36:07 -1070.454594 0.004525 FIRE: 47 13:36:07 -1070.454606 0.005846 FIRE: 48 13:36:07 -1070.454621 0.006917 FIRE: 49 13:36:07 -1070.454640 0.006101 FIRE: 50 13:36:07 -1070.454652 0.003628 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -19.287582060945397 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2850.8701538149276 Current Relaxation Volume: 74.38603864008155 Current Cell: [[ 1.27510382e+01 0.00000000e+00 0.00000000e+00] [ 1.39574739e-03 1.75342316e+01 0.00000000e+00] [-1.78773141e-02 6.94932768e-04 1.27510266e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:15 -1090.222057 2.304216 FIRE: 1 13:36:15 -1090.880036 1.649665 FIRE: 2 13:36:15 -1091.746244 0.895892 FIRE: 3 13:36:15 -1092.449031 0.684848 FIRE: 4 13:36:15 -1092.877177 0.463870 FIRE: 5 13:36:15 -1093.113360 0.372859 FIRE: 6 13:36:15 -1093.191192 0.330320 FIRE: 7 13:36:15 -1093.203397 0.322783 FIRE: 8 13:36:15 -1093.226347 0.307960 FIRE: 9 13:36:15 -1093.257357 0.286338 FIRE: 10 13:36:15 -1093.292939 0.258680 FIRE: 11 13:36:15 -1093.329347 0.226009 FIRE: 12 13:36:15 -1093.363127 0.189845 FIRE: 13 13:36:15 -1093.391605 0.152414 FIRE: 14 13:36:15 -1093.415063 0.113989 FIRE: 15 13:36:15 -1093.430932 0.087178 FIRE: 16 13:36:15 -1093.438504 0.095509 FIRE: 17 13:36:15 -1093.439531 0.121790 FIRE: 18 13:36:15 -1093.440316 0.120240 FIRE: 19 13:36:15 -1093.441841 0.117171 FIRE: 20 13:36:15 -1093.444015 0.112652 FIRE: 21 13:36:15 -1093.446714 0.106785 FIRE: 22 13:36:15 -1093.449785 0.099712 FIRE: 23 13:36:15 -1093.453059 0.091619 FIRE: 24 13:36:15 -1093.456367 0.082762 FIRE: 25 13:36:15 -1093.459872 0.072468 FIRE: 26 13:36:15 -1093.463347 0.061196 FIRE: 27 13:36:15 -1093.466517 0.055429 FIRE: 28 13:36:15 -1093.469128 0.064468 FIRE: 29 13:36:15 -1093.471097 0.071659 FIRE: 30 13:36:15 -1093.472612 0.075338 FIRE: 31 13:36:15 -1093.474086 0.074237 FIRE: 32 13:36:15 -1093.475957 0.067648 FIRE: 33 13:36:15 -1093.478458 0.055558 FIRE: 34 13:36:15 -1093.481408 0.038971 FIRE: 35 13:36:15 -1093.484147 0.029951 FIRE: 36 13:36:15 -1093.485767 0.025070 FIRE: 37 13:36:15 -1093.485781 0.022782 FIRE: 38 13:36:15 -1093.485915 0.021537 FIRE: 39 13:36:15 -1093.486159 0.019695 FIRE: 40 13:36:15 -1093.486465 0.017049 FIRE: 41 13:36:15 -1093.486777 0.013739 FIRE: 42 13:36:15 -1093.487042 0.011151 FIRE: 43 13:36:15 -1093.487223 0.008328 FIRE: 44 13:36:15 -1093.487310 0.006481 FIRE: 45 13:36:15 -1093.487334 0.009566 FIRE: 46 13:36:15 -1093.487340 0.009419 FIRE: 47 13:36:15 -1093.487352 0.009130 FIRE: 48 13:36:15 -1093.487369 0.008703 FIRE: 49 13:36:15 -1093.487390 0.008147 FIRE: 50 13:36:15 -1093.487415 0.007474 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.863125 Iterations: 589 Function evaluations: 1032 Current VFE: -22.863124747475467 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2811.5295646368277 Current Relaxation Volume: 113.72662781818144 Current Cell: [[ 1.25776438e+01 0.00000000e+00 0.00000000e+00] [ 1.23703550e-03 1.77723177e+01 0.00000000e+00] [-7.51987111e-04 1.41257470e-03 1.25776440e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:21 -1093.797599 0.128125 FIRE: 1 13:36:21 -1093.798750 0.116822 FIRE: 2 13:36:21 -1093.800655 0.095717 FIRE: 3 13:36:21 -1093.802718 0.067665 FIRE: 4 13:36:22 -1093.804424 0.036772 FIRE: 5 13:36:22 -1093.805569 0.022107 FIRE: 6 13:36:22 -1093.806264 0.025322 FIRE: 7 13:36:22 -1093.806713 0.026633 FIRE: 8 13:36:22 -1093.807061 0.030174 FIRE: 9 13:36:22 -1093.807276 0.025077 FIRE: 10 13:36:22 -1093.807340 0.024450 FIRE: 11 13:36:22 -1093.807460 0.023200 FIRE: 12 13:36:22 -1093.807622 0.021338 FIRE: 13 13:36:22 -1093.807809 0.018876 FIRE: 14 13:36:22 -1093.808000 0.015833 FIRE: 15 13:36:22 -1093.808178 0.012813 FIRE: 16 13:36:22 -1093.808331 0.010516 FIRE: 17 13:36:22 -1093.808461 0.007627 FIRE: 18 13:36:22 -1093.808555 0.007064 FIRE: 19 13:36:22 -1093.808605 0.008400 FIRE: 20 13:36:22 -1093.808613 0.013582 FIRE: 21 13:36:22 -1093.808616 0.013407 FIRE: 22 13:36:22 -1093.808623 0.013060 FIRE: 23 13:36:22 -1093.808633 0.012547 FIRE: 24 13:36:22 -1093.808646 0.011876 FIRE: 25 13:36:22 -1093.808660 0.011058 FIRE: 26 13:36:22 -1093.808676 0.010107 FIRE: 27 13:36:22 -1093.808691 0.009041 FIRE: 28 13:36:22 -1093.808708 0.007754 FIRE: 29 13:36:22 -1093.808724 0.006238 FIRE: 30 13:36:22 -1093.808740 0.004515 FIRE: 31 13:36:22 -1093.808753 0.002657 FIRE: 32 13:36:22 -1093.808764 0.002631 FIRE: 33 13:36:22 -1093.808773 0.003139 FIRE: 34 13:36:22 -1093.808782 0.003390 FIRE: 35 13:36:22 -1093.808792 0.003582 FIRE: 36 13:36:22 -1093.808805 0.003413 FIRE: 37 13:36:22 -1093.808819 0.002813 FIRE: 38 13:36:22 -1093.808831 0.001789 FIRE: 39 13:36:22 -1093.808838 0.001265 FIRE: 40 13:36:22 -1093.808837 0.001566 FIRE: 41 13:36:22 -1093.808837 0.001449 FIRE: 42 13:36:22 -1093.808838 0.001222 FIRE: 43 13:36:22 -1093.808840 0.000938 Relaxation Completed. Steps: 43 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874846 Iterations: 615 Function evaluations: 1042 Current VFE: -22.874845694078658 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2811.322651283782 Current Relaxation Volume: 113.93354117122726 Current Cell: [[ 1.25717108e+01 0.00000000e+00 0.00000000e+00] [ 9.28083969e-06 1.77877870e+01 0.00000000e+00] [-2.53453694e-05 1.11115265e-05 1.25717110e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:28 -1093.809320 0.004444 FIRE: 1 13:36:28 -1093.809323 0.004041 FIRE: 2 13:36:28 -1093.809328 0.003281 FIRE: 3 13:36:28 -1093.809333 0.002255 FIRE: 4 13:36:28 -1093.809337 0.001186 FIRE: 5 13:36:28 -1093.809340 0.000982 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874865 Iterations: 176 Function evaluations: 374 Current VFE: -22.874865357309318 Energy of Supercell: -1075.235416308781 Unrelaxed Cell Volume: 2925.256192455009 Current Relaxed Cell Volume: 2811.3205592987356 Current Relaxation Volume: 113.93563315627352 Current Cell: [[ 1.25715272e+01 0.00000000e+00 0.00000000e+00] [ 9.49799050e-06 1.77882940e+01 0.00000000e+00] [-2.51460018e-05 1.12021756e-05 1.25715269e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:30 -1093.809340 0.000988 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.874865 Iterations: 195 Function evaluations: 398 Step Time Energy fmax FIRE: 0 13:36:32 -1093.809340 0.000988 FIRE: 1 13:36:32 -1093.809340 0.000921 FIRE: 2 13:36:32 -1093.809341 0.000795 FIRE: 3 13:36:32 -1093.809342 0.000631 FIRE: 4 13:36:32 -1093.809343 0.000495 FIRE: 5 13:36:32 -1093.809343 0.000471 FIRE: 6 13:36:32 -1093.809344 0.000416 FIRE: 7 13:36:32 -1093.809345 0.000301 FIRE: 8 13:36:32 -1093.809345 0.000233 FIRE: 9 13:36:32 -1093.809346 0.000289 FIRE: 10 13:36:32 -1093.809346 0.000386 FIRE: 11 13:36:32 -1093.809346 0.000406 FIRE: 12 13:36:32 -1093.809346 0.000391 FIRE: 13 13:36:32 -1093.809346 0.000360 FIRE: 14 13:36:32 -1093.809346 0.000316 FIRE: 15 13:36:32 -1093.809346 0.000261 FIRE: 16 13:36:32 -1093.809346 0.000200 FIRE: 17 13:36:32 -1093.809346 0.000143 FIRE: 18 13:36:32 -1093.809346 0.000122 FIRE: 19 13:36:32 -1093.809346 0.000108 FIRE: 20 13:36:32 -1093.809346 0.000092 Optimization terminated successfully. Current function value: -22.874872 Iterations: 202 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -22.874872059177733 Vacancy Formation Energy (unrelaxed): 0.8892030552913184 Unrelaxed Cell Volume: 2925.256192455009 Relaxed Cell Volume: 2811.3205592987356 Relaxation Volume: 113.93563315627352 Relaxed Cell Vector: [12.571371243019932, 9.759333693325541e-06, 17.788795458891624, -2.4726181512162946e-05, 1.130559617601928e-05, 12.571371387035764] Unrelaxed Cell Vector: [14.301710054278375, 0.0, 14.301710054278375, 0.0, 0.0, 14.301710054278375] Relaxed Cell: [[ 1.25713712e+01 0.00000000e+00 0.00000000e+00] [ 9.75933369e-06 1.77887955e+01 0.00000000e+00] [-2.47261815e-05 1.13055962e-05 1.25713714e+01]] Unrelaxed Cell: [[14.30171005 0. 0. ] [ 0. 14.30171005 0. ] [ 0. 0. 14.30171005]] Supercell Size: 6 Unrelaxed Cell: [[17.16205207 0. 0. ] [ 0. 17.16205207 0. ] [ 0. 0. 17.16205207]] Unrelaxed Cell Vector: [17.162052065134052, 0.0, 17.162052065134052, 0.0, 0.0, 17.162052065134052] Unrelaxed Cell Energy: -1858.0067993812058 Energy of Unrelaxed Cell With Vacancy: -1858.0067993812058 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:35 -1852.816655 0.324011 FIRE: 1 13:36:35 -1852.833072 0.288392 FIRE: 2 13:36:35 -1852.860814 0.271085 FIRE: 3 13:36:35 -1852.892441 0.259132 FIRE: 4 13:36:35 -1852.922636 0.239912 FIRE: 5 13:36:35 -1852.951245 0.210867 FIRE: 6 13:36:35 -1852.981199 0.172670 FIRE: 7 13:36:35 -1853.012787 0.124646 FIRE: 8 13:36:35 -1853.044289 0.089844 FIRE: 9 13:36:35 -1853.069094 0.094864 FIRE: 10 13:36:35 -1853.089622 0.115369 FIRE: 11 13:36:35 -1853.110728 0.062495 FIRE: 12 13:36:35 -1853.126665 0.085931 FIRE: 13 13:36:35 -1853.141450 0.140024 FIRE: 14 13:36:35 -1853.163043 0.056855 FIRE: 15 13:36:35 -1853.188045 0.062823 FIRE: 16 13:36:35 -1853.222680 0.038575 FIRE: 17 13:36:35 -1853.259463 0.058909 FIRE: 18 13:36:35 -1853.297667 0.088309 FIRE: 19 13:36:35 -1853.342670 0.047221 FIRE: 20 13:36:35 -1853.391199 0.047209 FIRE: 21 13:36:35 -1853.436856 0.056476 FIRE: 22 13:36:35 -1853.470372 0.076505 FIRE: 23 13:36:35 -1853.484523 0.065183 FIRE: 24 13:36:35 -1853.491185 0.059481 FIRE: 25 13:36:35 -1853.492272 0.042749 FIRE: 26 13:36:35 -1853.493827 0.020530 FIRE: 27 13:36:35 -1853.495382 0.018437 FIRE: 28 13:36:35 -1853.497082 0.021326 FIRE: 29 13:36:35 -1853.499078 0.015395 FIRE: 30 13:36:35 -1853.500980 0.012426 FIRE: 31 13:36:35 -1853.502398 0.022662 FIRE: 32 13:36:35 -1853.503745 0.026220 FIRE: 33 13:36:35 -1853.505328 0.014578 FIRE: 34 13:36:35 -1853.506761 0.020763 FIRE: 35 13:36:35 -1853.508311 0.025032 FIRE: 36 13:36:35 -1853.510239 0.019044 FIRE: 37 13:36:35 -1853.511986 0.016717 FIRE: 38 13:36:35 -1853.513755 0.012203 FIRE: 39 13:36:35 -1853.514934 0.009743 FIRE: 40 13:36:35 -1853.515709 0.026388 FIRE: 41 13:36:35 -1853.515965 0.013986 FIRE: 42 13:36:35 -1853.516202 0.006334 FIRE: 43 13:36:35 -1853.516357 0.016647 FIRE: 44 13:36:35 -1853.516594 0.016476 FIRE: 45 13:36:35 -1853.516851 0.005124 FIRE: 46 13:36:35 -1853.516927 0.008984 FIRE: 47 13:36:35 -1853.516939 0.007595 FIRE: 48 13:36:35 -1853.516959 0.005007 FIRE: 49 13:36:35 -1853.516980 0.002721 FIRE: 50 13:36:35 -1853.516996 0.002557 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -26.057699 Iterations: 562 Function evaluations: 997 Current VFE: -26.057698872675473 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 5026.286613576504 Current Relaxation Volume: 28.556086985756338 Current Cell: [[ 1.55477689e+01 0.00000000e+00 0.00000000e+00] [-3.47177533e-03 1.55477721e+01 0.00000000e+00] [-7.54000733e-04 3.76749564e-03 2.07927057e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:43 -1879.763557 4.164800 FIRE: 1 13:36:43 -1882.107436 2.547548 FIRE: 2 13:36:43 -1884.254743 1.293787 FIRE: 3 13:36:43 -1885.905315 1.318901 FIRE: 4 13:36:43 -1887.267577 1.204614 FIRE: 5 13:36:43 -1888.438002 0.962487 FIRE: 6 13:36:43 -1889.439848 0.793358 FIRE: 7 13:36:43 -1890.271428 0.640071 FIRE: 8 13:36:43 -1890.940339 0.492794 FIRE: 9 13:36:43 -1891.457500 0.336066 FIRE: 10 13:36:43 -1891.832242 0.424788 FIRE: 11 13:36:43 -1892.072736 0.514977 FIRE: 12 13:36:43 -1892.192053 0.505930 FIRE: 13 13:36:43 -1892.212484 0.410814 FIRE: 14 13:36:43 -1892.261785 0.380339 FIRE: 15 13:36:43 -1892.346807 0.323219 FIRE: 16 13:36:43 -1892.445630 0.246696 FIRE: 17 13:36:43 -1892.536237 0.162330 FIRE: 18 13:36:43 -1892.604226 0.161365 FIRE: 19 13:36:43 -1892.646422 0.168748 FIRE: 20 13:36:43 -1892.668070 0.155811 FIRE: 21 13:36:43 -1892.676933 0.152778 FIRE: 22 13:36:43 -1892.679146 0.149224 FIRE: 23 13:36:43 -1892.683396 0.142227 FIRE: 24 13:36:43 -1892.689348 0.132008 FIRE: 25 13:36:43 -1892.696547 0.118910 FIRE: 26 13:36:43 -1892.704465 0.103396 FIRE: 27 13:36:43 -1892.712564 0.086058 FIRE: 28 13:36:43 -1892.720353 0.070275 FIRE: 29 13:36:43 -1892.728138 0.063745 FIRE: 30 13:36:43 -1892.735360 0.057200 FIRE: 31 13:36:43 -1892.741540 0.056129 FIRE: 32 13:36:43 -1892.746484 0.059836 FIRE: 33 13:36:43 -1892.750392 0.068170 FIRE: 34 13:36:43 -1892.753737 0.068918 FIRE: 35 13:36:43 -1892.757045 0.061733 FIRE: 36 13:36:43 -1892.760692 0.047606 FIRE: 37 13:36:43 -1892.764677 0.034433 FIRE: 38 13:36:43 -1892.768260 0.033870 FIRE: 39 13:36:43 -1892.769708 0.030197 FIRE: 40 13:36:43 -1892.769897 0.028810 FIRE: 41 13:36:43 -1892.770241 0.026146 FIRE: 42 13:36:43 -1892.770684 0.022440 FIRE: 43 13:36:43 -1892.771154 0.018079 FIRE: 44 13:36:43 -1892.771587 0.013701 FIRE: 45 13:36:43 -1892.771943 0.010374 FIRE: 46 13:36:43 -1892.772215 0.012140 FIRE: 47 13:36:43 -1892.772448 0.013549 FIRE: 48 13:36:43 -1892.772675 0.013443 FIRE: 49 13:36:43 -1892.772933 0.011457 FIRE: 50 13:36:43 -1892.773220 0.009185 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.872407 Iterations: 531 Function evaluations: 925 Current VFE: -40.87240709266803 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 4864.735613063894 Current Relaxation Volume: 190.10708749836704 Current Cell: [[ 1.50998518e+01 0.00000000e+00 0.00000000e+00] [-8.11275091e-04 1.50998519e+01 0.00000000e+00] [-1.86158853e-03 3.32128380e-04 2.13360427e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:50 -1894.578265 0.244264 FIRE: 1 13:36:50 -1894.581507 0.222599 FIRE: 2 13:36:50 -1894.586796 0.182785 FIRE: 3 13:36:50 -1894.592384 0.130043 FIRE: 4 13:36:50 -1894.596839 0.071998 FIRE: 5 13:36:50 -1894.599695 0.056170 FIRE: 6 13:36:50 -1894.601329 0.052898 FIRE: 7 13:36:50 -1894.602245 0.049089 FIRE: 8 13:36:50 -1894.602765 0.058834 FIRE: 9 13:36:50 -1894.602935 0.056712 FIRE: 10 13:36:50 -1894.603257 0.052554 FIRE: 11 13:36:50 -1894.603694 0.046528 FIRE: 12 13:36:50 -1894.604201 0.038885 FIRE: 13 13:36:50 -1894.604726 0.029937 FIRE: 14 13:36:50 -1894.605219 0.024390 FIRE: 15 13:36:50 -1894.605640 0.019389 FIRE: 16 13:36:50 -1894.605993 0.013468 FIRE: 17 13:36:50 -1894.606239 0.012836 FIRE: 18 13:36:50 -1894.606377 0.022803 FIRE: 19 13:36:50 -1894.606449 0.030112 FIRE: 20 13:36:50 -1894.606463 0.029725 FIRE: 21 13:36:51 -1894.606491 0.028959 FIRE: 22 13:36:51 -1894.606532 0.027826 FIRE: 23 13:36:51 -1894.606582 0.026348 FIRE: 24 13:36:51 -1894.606641 0.024552 FIRE: 25 13:36:51 -1894.606704 0.022472 FIRE: 26 13:36:51 -1894.606770 0.020152 FIRE: 27 13:36:51 -1894.606842 0.017370 FIRE: 28 13:36:51 -1894.606919 0.014125 FIRE: 29 13:36:51 -1894.606996 0.010472 FIRE: 30 13:36:51 -1894.607071 0.006572 FIRE: 31 13:36:51 -1894.607143 0.005556 FIRE: 32 13:36:51 -1894.607215 0.006865 FIRE: 33 13:36:51 -1894.607295 0.007627 FIRE: 34 13:36:51 -1894.607391 0.007614 FIRE: 35 13:36:51 -1894.607506 0.006687 FIRE: 36 13:36:51 -1894.607632 0.005263 FIRE: 37 13:36:51 -1894.607752 0.003369 FIRE: 38 13:36:51 -1894.607841 0.003447 FIRE: 39 13:36:51 -1894.607887 0.005034 FIRE: 40 13:36:51 -1894.607899 0.004084 FIRE: 41 13:36:51 -1894.607903 0.003862 FIRE: 42 13:36:51 -1894.607910 0.003429 FIRE: 43 13:36:51 -1894.607918 0.002807 FIRE: 44 13:36:51 -1894.607926 0.002027 FIRE: 45 13:36:51 -1894.607933 0.001175 FIRE: 46 13:36:51 -1894.607938 0.000951 Relaxation Completed. Steps: 46 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902580 Iterations: 499 Function evaluations: 875 Current VFE: -40.90257952265597 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 4864.222820849273 Current Relaxation Volume: 190.6198797129873 Current Cell: [[ 1.50938394e+01 0.00000000e+00 0.00000000e+00] [-1.23369253e-04 1.50938401e+01 0.00000000e+00] [-1.19149439e-05 4.46119887e-04 2.13507921e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 13:36:57 -1894.608437 0.003161 FIRE: 1 13:36:57 -1894.608439 0.002880 FIRE: 2 13:36:57 -1894.608442 0.002354 FIRE: 3 13:36:57 -1894.608445 0.001652 FIRE: 4 13:36:57 -1894.608448 0.000875 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902591 Iterations: 317 Function evaluations: 592 Current VFE: -40.902591079882995 Energy of Supercell: -1858.0067993812058 Unrelaxed Cell Volume: 5054.842700562261 Current Relaxed Cell Volume: 4864.219902251393 Current Relaxation Volume: 190.62279831086744 Current Cell: [[ 1.50937671e+01 0.00000000e+00 0.00000000e+00] [-9.96117393e-06 1.50937675e+01 0.00000000e+00] [-3.39913993e-05 2.17689230e-06 2.13509841e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:02 -1894.608449 0.000911 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -40.902591 Iterations: 162 Function evaluations: 354 Step Time Energy fmax FIRE: 0 13:37:05 -1894.608449 0.000911 FIRE: 1 13:37:05 -1894.608449 0.000888 FIRE: 2 13:37:05 -1894.608450 0.000840 FIRE: 3 13:37:05 -1894.608451 0.000762 FIRE: 4 13:37:05 -1894.608453 0.000711 FIRE: 5 13:37:05 -1894.608454 0.000699 FIRE: 6 13:37:05 -1894.608456 0.000672 FIRE: 7 13:37:05 -1894.608457 0.000624 FIRE: 8 13:37:05 -1894.608458 0.000545 FIRE: 9 13:37:05 -1894.608459 0.000430 FIRE: 10 13:37:05 -1894.608461 0.000393 FIRE: 11 13:37:05 -1894.608462 0.000321 FIRE: 12 13:37:05 -1894.608463 0.000240 FIRE: 13 13:37:05 -1894.608464 0.000244 FIRE: 14 13:37:05 -1894.608464 0.000257 FIRE: 15 13:37:05 -1894.608464 0.000241 FIRE: 16 13:37:05 -1894.608464 0.000211 FIRE: 17 13:37:05 -1894.608464 0.000181 FIRE: 18 13:37:05 -1894.608464 0.000151 FIRE: 19 13:37:05 -1894.608464 0.000133 FIRE: 20 13:37:05 -1894.608464 0.000105 Optimization terminated successfully. Current function value: -40.902607 Iterations: 209 Function evaluations: 473 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -40.90260665137271 Vacancy Formation Energy (unrelaxed): 0.8892030552924552 Unrelaxed Cell Volume: 5054.842700562261 Relaxed Cell Volume: 4864.219902251393 Relaxation Volume: 190.62279831086744 Relaxed Cell Vector: [15.093676887517791, -1.0287113287666588e-05, 15.093676059674564, -3.25221849985114e-05, 2.234246524865608e-06, 21.35124135947614] Unrelaxed Cell Vector: [17.162052065134052, 0.0, 17.162052065134052, 0.0, 0.0, 17.162052065134052] Relaxed Cell: [[ 1.50936769e+01 0.00000000e+00 0.00000000e+00] [-1.02871133e-05 1.50936761e+01 0.00000000e+00] [-3.25221850e-05 2.23424652e-06 2.13512414e+01]] Unrelaxed Cell: [[17.16205207 0. 0. ] [ 0. 17.16205207 0. ] [ 0. 0. 17.16205207]] Supercell Size: 7 Unrelaxed Cell: [[20.02239408 0. 0. ] [ 0. 20.02239408 0. ] [ 0. 0. 20.02239408]] Unrelaxed Cell Vector: [20.022394075989727, 0.0, 20.022394075989727, 0.0, 0.0, 20.022394075989727] Unrelaxed Cell Energy: -2950.445982351638 Energy of Unrelaxed Cell With Vacancy: -2950.445982351638 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:08 -2945.255838 0.324011 FIRE: 1 13:37:08 -2945.272255 0.288392 FIRE: 2 13:37:08 -2945.299996 0.271085 FIRE: 3 13:37:08 -2945.331624 0.259131 FIRE: 4 13:37:08 -2945.361817 0.239911 FIRE: 5 13:37:08 -2945.390419 0.210862 FIRE: 6 13:37:08 -2945.420353 0.172657 FIRE: 7 13:37:08 -2945.451908 0.124625 FIRE: 8 13:37:09 -2945.483377 0.089881 FIRE: 9 13:37:09 -2945.508202 0.094788 FIRE: 10 13:37:09 -2945.528817 0.115375 FIRE: 11 13:37:09 -2945.550065 0.062368 FIRE: 12 13:37:09 -2945.566454 0.085444 FIRE: 13 13:37:09 -2945.582567 0.140031 FIRE: 14 13:37:09 -2945.605774 0.057196 FIRE: 15 13:37:09 -2945.629747 0.062241 FIRE: 16 13:37:09 -2945.663009 0.044592 FIRE: 17 13:37:09 -2945.707218 0.056308 FIRE: 18 13:37:09 -2945.769564 0.081848 FIRE: 19 13:37:09 -2945.843038 0.046259 FIRE: 20 13:37:09 -2945.926235 0.050738 FIRE: 21 13:37:09 -2946.021541 0.062246 FIRE: 22 13:37:09 -2946.128130 0.072164 FIRE: 23 13:37:09 -2946.239000 0.067961 FIRE: 24 13:37:09 -2946.352670 0.070448 FIRE: 25 13:37:09 -2946.461603 0.066247 FIRE: 26 13:37:09 -2946.564481 0.053735 FIRE: 27 13:37:09 -2946.655298 0.046700 FIRE: 28 13:37:09 -2946.731534 0.039143 FIRE: 29 13:37:09 -2946.790700 0.035084 FIRE: 30 13:37:09 -2946.832377 0.038435 FIRE: 31 13:37:09 -2946.857428 0.032124 FIRE: 32 13:37:09 -2946.869625 0.032847 FIRE: 33 13:37:09 -2946.892680 0.116779 FIRE: 34 13:37:09 -2946.721477 0.572999 FIRE: 35 13:37:09 -2946.836480 0.439196 FIRE: 36 13:37:09 -2946.906683 0.217597 FIRE: 37 13:37:09 -2946.931918 0.110839 FIRE: 38 13:37:09 -2946.932865 0.098120 FIRE: 39 13:37:09 -2946.934383 0.074225 FIRE: 40 13:37:09 -2946.935900 0.042177 FIRE: 41 13:37:09 -2946.936934 0.021132 FIRE: 42 13:37:09 -2946.937403 0.025748 FIRE: 43 13:37:09 -2946.937687 0.048324 FIRE: 44 13:37:09 -2946.938261 0.058721 FIRE: 45 13:37:09 -2946.939512 0.055798 FIRE: 46 13:37:09 -2946.941465 0.037834 FIRE: 47 13:37:09 -2946.943662 0.015256 FIRE: 48 13:37:09 -2946.945517 0.029499 FIRE: 49 13:37:09 -2946.947348 0.051137 FIRE: 50 13:37:09 -2946.950198 0.045412 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.970933 Iterations: 214 Function evaluations: 453 Current VFE: -0.9709332586021446 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8075.063751352018 Current Relaxation Volume: -48.160759255479206 Current Cell: [[2.00623637e+01 0.00000000e+00 0.00000000e+00] [5.22337875e-06 2.00623493e+01 0.00000000e+00] [8.73242183e-05 6.70521027e-05 2.00623625e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:13 -2947.115974 0.040338 FIRE: 1 13:37:13 -2947.117783 0.035618 FIRE: 2 13:37:13 -2947.120873 0.034892 FIRE: 3 13:37:13 -2947.124718 0.033926 FIRE: 4 13:37:13 -2947.129277 0.035106 FIRE: 5 13:37:13 -2947.134829 0.034472 FIRE: 6 13:37:13 -2947.141393 0.031169 FIRE: 7 13:37:13 -2947.148627 0.030855 FIRE: 8 13:37:13 -2947.157156 0.031977 FIRE: 9 13:37:13 -2947.167464 0.031907 FIRE: 10 13:37:13 -2947.179943 0.031835 FIRE: 11 13:37:13 -2947.194409 0.032148 FIRE: 12 13:37:13 -2947.211453 0.031564 FIRE: 13 13:37:13 -2947.231293 0.029528 FIRE: 14 13:37:13 -2947.254331 0.032377 FIRE: 15 13:37:13 -2947.281230 0.036212 FIRE: 16 13:37:13 -2947.312763 0.039624 FIRE: 17 13:37:13 -2947.349201 0.040913 FIRE: 18 13:37:13 -2947.389938 0.048068 FIRE: 19 13:37:13 -2947.425683 0.142756 FIRE: 20 13:37:13 -2947.447746 0.337672 FIRE: 21 13:37:13 -2947.468066 0.056627 FIRE: 22 13:37:13 -2947.468689 0.039307 FIRE: 23 13:37:13 -2947.469633 0.035616 FIRE: 24 13:37:13 -2947.470647 0.035604 FIRE: 25 13:37:13 -2947.471828 0.041090 FIRE: 26 13:37:13 -2947.473440 0.043501 FIRE: 27 13:37:13 -2947.475507 0.035019 FIRE: 28 13:37:13 -2947.477783 0.034582 FIRE: 29 13:37:13 -2947.480371 0.033965 FIRE: 30 13:37:13 -2947.483560 0.033178 FIRE: 31 13:37:13 -2947.487604 0.032247 FIRE: 32 13:37:13 -2947.492211 0.031125 FIRE: 33 13:37:13 -2947.497603 0.030092 FIRE: 34 13:37:13 -2947.503925 0.027319 FIRE: 35 13:37:13 -2947.510835 0.025737 FIRE: 36 13:37:13 -2947.518379 0.024846 FIRE: 37 13:37:14 -2947.526120 0.013170 FIRE: 38 13:37:14 -2947.533347 0.027358 FIRE: 39 13:37:14 -2947.538829 0.074740 FIRE: 40 13:37:14 -2947.540706 0.140204 FIRE: 41 13:37:14 -2947.543540 0.031899 FIRE: 42 13:37:14 -2947.542592 0.100104 FIRE: 43 13:37:14 -2947.543106 0.081050 FIRE: 44 13:37:14 -2947.543780 0.046645 FIRE: 45 13:37:14 -2947.544165 0.010232 FIRE: 46 13:37:14 -2947.544110 0.035884 FIRE: 47 13:37:14 -2947.544135 0.034114 FIRE: 48 13:37:14 -2947.544181 0.030662 FIRE: 49 13:37:14 -2947.544243 0.025703 FIRE: 50 13:37:14 -2947.544312 0.019504 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.572479 Iterations: 191 Function evaluations: 423 Current VFE: -1.5724792577316293 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8122.195912629301 Current Relaxation Volume: -95.29292053276276 Current Cell: [[2.01013333e+01 0.00000000e+00 0.00000000e+00] [5.29944252e-06 2.01012839e+01 0.00000000e+00] [8.73222430e-05 6.79201604e-05 2.01013302e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:18 -2947.717520 0.035312 FIRE: 1 13:37:18 -2947.719129 0.030476 FIRE: 2 13:37:18 -2947.721944 0.025485 FIRE: 3 13:37:18 -2947.725434 0.022178 FIRE: 4 13:37:18 -2947.729226 0.021413 FIRE: 5 13:37:18 -2947.733171 0.017983 FIRE: 6 13:37:18 -2947.737198 0.017274 FIRE: 7 13:37:18 -2947.741217 0.018153 FIRE: 8 13:37:18 -2947.745516 0.018738 FIRE: 9 13:37:18 -2947.749947 0.023445 FIRE: 10 13:37:18 -2947.754550 0.026679 FIRE: 11 13:37:18 -2947.759493 0.026024 FIRE: 12 13:37:18 -2947.764555 0.021544 FIRE: 13 13:37:18 -2947.769565 0.016356 FIRE: 14 13:37:18 -2947.774478 0.016518 FIRE: 15 13:37:18 -2947.779173 0.019483 FIRE: 16 13:37:18 -2947.783735 0.025208 FIRE: 17 13:37:18 -2947.787472 0.050535 FIRE: 18 13:37:18 -2947.788610 0.130797 FIRE: 19 13:37:18 -2947.791195 0.016015 FIRE: 20 13:37:18 -2947.790299 0.104753 FIRE: 21 13:37:18 -2947.790953 0.081341 FIRE: 22 13:37:18 -2947.791756 0.039732 FIRE: 23 13:37:18 -2947.792124 0.014955 FIRE: 24 13:37:18 -2947.791997 0.051548 FIRE: 25 13:37:18 -2947.792045 0.048724 FIRE: 26 13:37:18 -2947.792133 0.043237 FIRE: 27 13:37:18 -2947.792246 0.035406 FIRE: 28 13:37:18 -2947.792365 0.025710 FIRE: 29 13:37:18 -2947.792475 0.014797 FIRE: 30 13:37:18 -2947.792564 0.014326 FIRE: 31 13:37:18 -2947.792633 0.014212 FIRE: 32 13:37:18 -2947.792696 0.016291 FIRE: 33 13:37:18 -2947.792773 0.023147 FIRE: 34 13:37:18 -2947.792886 0.026189 FIRE: 35 13:37:18 -2947.793055 0.024323 FIRE: 36 13:37:18 -2947.793276 0.016940 FIRE: 37 13:37:18 -2947.793519 0.012854 FIRE: 38 13:37:18 -2947.793750 0.012462 FIRE: 39 13:37:18 -2947.793987 0.019167 FIRE: 40 13:37:18 -2947.794295 0.018849 FIRE: 41 13:37:18 -2947.794676 0.010800 FIRE: 42 13:37:18 -2947.795045 0.011393 FIRE: 43 13:37:18 -2947.795430 0.018903 FIRE: 44 13:37:18 -2947.795911 0.008637 FIRE: 45 13:37:18 -2947.796356 0.014657 FIRE: 46 13:37:18 -2947.796846 0.011240 FIRE: 47 13:37:18 -2947.797295 0.016473 FIRE: 48 13:37:18 -2947.797745 0.007240 FIRE: 49 13:37:18 -2947.798031 0.025633 FIRE: 50 13:37:18 -2947.798365 0.013433 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.671274 Iterations: 205 Function evaluations: 440 Current VFE: -1.6712735875403268 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8137.231379980462 Current Relaxation Volume: -110.32838788392382 Current Cell: [[2.01137595e+01 0.00000000e+00 0.00000000e+00] [5.36701048e-06 2.01136243e+01 0.00000000e+00] [8.90105654e-05 6.94484362e-05 2.01137514e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:23 -2947.816314 0.013589 FIRE: 1 13:37:23 -2947.816516 0.011091 FIRE: 2 13:37:23 -2947.816851 0.007615 FIRE: 3 13:37:23 -2947.817253 0.011097 FIRE: 4 13:37:23 -2947.817696 0.012064 FIRE: 5 13:37:23 -2947.818174 0.006576 FIRE: 6 13:37:23 -2947.818664 0.005447 FIRE: 7 13:37:23 -2947.819157 0.007427 FIRE: 8 13:37:23 -2947.819706 0.007313 FIRE: 9 13:37:23 -2947.820286 0.008709 FIRE: 10 13:37:23 -2947.820901 0.009207 FIRE: 11 13:37:23 -2947.821588 0.008542 FIRE: 12 13:37:23 -2947.822307 0.007372 FIRE: 13 13:37:23 -2947.823056 0.007061 FIRE: 14 13:37:23 -2947.823809 0.006108 FIRE: 15 13:37:23 -2947.824517 0.010129 FIRE: 16 13:37:23 -2947.825176 0.017363 FIRE: 17 13:37:23 -2947.825668 0.032123 FIRE: 18 13:37:23 -2947.825833 0.008383 FIRE: 19 13:37:23 -2947.825847 0.020808 FIRE: 20 13:37:23 -2947.825872 0.017021 FIRE: 21 13:37:23 -2947.825908 0.010164 FIRE: 22 13:37:23 -2947.825937 0.005964 FIRE: 23 13:37:23 -2947.825954 0.006498 FIRE: 24 13:37:23 -2947.825968 0.011892 FIRE: 25 13:37:23 -2947.825992 0.013620 FIRE: 26 13:37:23 -2947.826030 0.011659 FIRE: 27 13:37:23 -2947.826079 0.005948 FIRE: 28 13:37:23 -2947.826124 0.004902 FIRE: 29 13:37:23 -2947.826161 0.009293 FIRE: 30 13:37:23 -2947.826211 0.010428 FIRE: 31 13:37:23 -2947.826279 0.004314 FIRE: 32 13:37:23 -2947.826338 0.006334 FIRE: 33 13:37:23 -2947.826398 0.009434 FIRE: 34 13:37:23 -2947.826479 0.003506 FIRE: 35 13:37:23 -2947.826544 0.009197 FIRE: 36 13:37:23 -2947.826633 0.002355 FIRE: 37 13:37:23 -2947.826697 0.011193 FIRE: 38 13:37:23 -2947.826787 0.003026 FIRE: 39 13:37:23 -2947.826857 0.005672 FIRE: 40 13:37:23 -2947.826900 0.013974 FIRE: 41 13:37:23 -2947.826928 0.004502 FIRE: 42 13:37:23 -2947.826929 0.008028 FIRE: 43 13:37:23 -2947.826932 0.006741 FIRE: 44 13:37:23 -2947.826936 0.004385 FIRE: 45 13:37:23 -2947.826940 0.001384 FIRE: 46 13:37:23 -2947.826943 0.001682 FIRE: 47 13:37:23 -2947.826944 0.003878 FIRE: 48 13:37:23 -2947.826947 0.004879 FIRE: 49 13:37:23 -2947.826951 0.004616 FIRE: 50 13:37:23 -2947.826957 0.003016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.684400 Iterations: 186 Function evaluations: 409 Current VFE: -1.6844001601016316 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8142.802404604178 Current Relaxation Volume: -115.89941250763968 Current Cell: [[2.01184239e+01 0.00000000e+00 0.00000000e+00] [5.43022272e-06 2.01180592e+01 0.00000000e+00] [9.12968435e-05 7.07696655e-05 2.01184195e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:28 -2947.829441 0.004507 FIRE: 1 13:37:28 -2947.829468 0.003804 FIRE: 2 13:37:28 -2947.829516 0.003104 FIRE: 3 13:37:28 -2947.829574 0.002876 FIRE: 4 13:37:28 -2947.829637 0.002910 FIRE: 5 13:37:28 -2947.829704 0.002601 FIRE: 6 13:37:28 -2947.829772 0.002397 FIRE: 7 13:37:28 -2947.829842 0.002707 FIRE: 8 13:37:28 -2947.829919 0.002885 FIRE: 9 13:37:28 -2947.829999 0.003125 FIRE: 10 13:37:28 -2947.830087 0.003213 FIRE: 11 13:37:28 -2947.830183 0.002902 FIRE: 12 13:37:28 -2947.830285 0.002684 FIRE: 13 13:37:28 -2947.830391 0.002487 FIRE: 14 13:37:28 -2947.830499 0.002438 FIRE: 15 13:37:28 -2947.830607 0.002867 FIRE: 16 13:37:28 -2947.830716 0.003670 FIRE: 17 13:37:28 -2947.830818 0.008756 FIRE: 18 13:37:28 -2947.830866 0.022427 FIRE: 19 13:37:28 -2947.830938 0.002597 FIRE: 20 13:37:28 -2947.830906 0.018375 FIRE: 21 13:37:28 -2947.830925 0.014261 FIRE: 22 13:37:28 -2947.830949 0.006961 FIRE: 23 13:37:28 -2947.830959 0.002267 FIRE: 24 13:37:28 -2947.830959 0.002267 FIRE: 25 13:37:28 -2947.830960 0.002266 FIRE: 26 13:37:28 -2947.830961 0.002265 FIRE: 27 13:37:28 -2947.830962 0.002264 FIRE: 28 13:37:28 -2947.830963 0.002263 FIRE: 29 13:37:28 -2947.830965 0.002262 FIRE: 30 13:37:28 -2947.830967 0.002260 FIRE: 31 13:37:28 -2947.830969 0.002258 FIRE: 32 13:37:28 -2947.830972 0.002256 FIRE: 33 13:37:28 -2947.830976 0.002254 FIRE: 34 13:37:28 -2947.830981 0.002251 FIRE: 35 13:37:28 -2947.830987 0.002248 FIRE: 36 13:37:28 -2947.830994 0.002245 FIRE: 37 13:37:28 -2947.831003 0.002243 FIRE: 38 13:37:28 -2947.831013 0.002241 FIRE: 39 13:37:28 -2947.831026 0.002241 FIRE: 40 13:37:28 -2947.831041 0.002245 FIRE: 41 13:37:28 -2947.831060 0.002256 FIRE: 42 13:37:28 -2947.831083 0.002277 FIRE: 43 13:37:28 -2947.831112 0.002314 FIRE: 44 13:37:28 -2947.831148 0.002375 FIRE: 45 13:37:28 -2947.831193 0.002466 FIRE: 46 13:37:28 -2947.831251 0.002596 FIRE: 47 13:37:28 -2947.831327 0.002772 FIRE: 48 13:37:28 -2947.831428 0.003006 FIRE: 49 13:37:28 -2947.831566 0.003310 FIRE: 50 13:37:28 -2947.831759 0.003695 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.687111 Iterations: 386 Function evaluations: 701 Current VFE: -1.6871111475779799 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8144.909615414128 Current Relaxation Volume: -118.0066233175894 Current Cell: [[ 2.01203004e+01 0.00000000e+00 0.00000000e+00] [-5.27724587e-05 2.01190745e+01 0.00000000e+00] [ 1.12608240e-03 1.91742998e-03 2.01207335e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:36 -2947.832152 0.003922 FIRE: 1 13:37:36 -2947.832162 0.003942 FIRE: 2 13:37:36 -2947.832182 0.003979 FIRE: 3 13:37:36 -2947.832208 0.004027 FIRE: 4 13:37:36 -2947.832241 0.004078 FIRE: 5 13:37:36 -2947.832281 0.004125 FIRE: 6 13:37:36 -2947.832328 0.004163 FIRE: 7 13:37:36 -2947.832381 0.004195 FIRE: 8 13:37:36 -2947.832449 0.004231 FIRE: 9 13:37:36 -2947.832535 0.004290 FIRE: 10 13:37:36 -2947.832644 0.004401 FIRE: 11 13:37:36 -2947.832785 0.004596 FIRE: 12 13:37:36 -2947.832970 0.004897 FIRE: 13 13:37:36 -2947.833214 0.005300 FIRE: 14 13:37:36 -2947.833542 0.005780 FIRE: 15 13:37:36 -2947.833989 0.006321 FIRE: 16 13:37:36 -2947.834612 0.006974 FIRE: 17 13:37:36 -2947.835501 0.007858 FIRE: 18 13:37:36 -2947.836800 0.009048 FIRE: 19 13:37:36 -2947.838719 0.015760 FIRE: 20 13:37:36 -2947.840966 0.076745 FIRE: 21 13:37:36 -2947.828852 0.367639 FIRE: 22 13:37:36 -2947.840197 0.218783 FIRE: 23 13:37:36 -2947.844165 0.132456 FIRE: 24 13:37:36 -2947.846543 0.012802 FIRE: 25 13:37:36 -2947.846561 0.012812 FIRE: 26 13:37:36 -2947.846597 0.012833 FIRE: 27 13:37:36 -2947.846650 0.012864 FIRE: 28 13:37:36 -2947.846720 0.012905 FIRE: 29 13:37:36 -2947.846806 0.012954 FIRE: 30 13:37:36 -2947.846908 0.013011 FIRE: 31 13:37:36 -2947.847029 0.013075 FIRE: 32 13:37:36 -2947.847183 0.013153 FIRE: 33 13:37:36 -2947.847380 0.013244 FIRE: 34 13:37:36 -2947.847630 0.013349 FIRE: 35 13:37:36 -2947.847945 0.013467 FIRE: 36 13:37:36 -2947.848340 0.013594 FIRE: 37 13:37:36 -2947.848839 0.013726 FIRE: 38 13:37:36 -2947.849470 0.013857 FIRE: 39 13:37:36 -2947.850266 0.013980 FIRE: 40 13:37:36 -2947.851271 0.014091 FIRE: 41 13:37:36 -2947.852550 0.014191 FIRE: 42 13:37:36 -2947.854180 0.014295 FIRE: 43 13:37:36 -2947.856269 0.014407 FIRE: 44 13:37:36 -2947.858963 0.014504 FIRE: 45 13:37:36 -2947.862455 0.014543 FIRE: 46 13:37:36 -2947.867005 0.014429 FIRE: 47 13:37:36 -2947.872949 0.014338 FIRE: 48 13:37:36 -2947.880710 0.014663 FIRE: 49 13:37:36 -2947.890750 0.014549 FIRE: 50 13:37:36 -2947.903469 0.019175 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.764939 Iterations: 531 Function evaluations: 921 Current VFE: -1.764939496973966 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8147.639948409234 Current Relaxation Volume: -120.73695631269584 Current Cell: [[ 2.01201952e+01 0.00000000e+00 0.00000000e+00] [-1.71038062e-03 2.00978995e+01 0.00000000e+00] [ 1.79981940e-02 1.46237850e-02 2.01487899e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:46 -2947.909980 0.054454 FIRE: 1 13:37:46 -2947.910656 0.037668 FIRE: 2 13:37:46 -2947.911761 0.019415 FIRE: 3 13:37:46 -2947.913107 0.024096 FIRE: 4 13:37:46 -2947.914731 0.024556 FIRE: 5 13:37:46 -2947.916682 0.018807 FIRE: 6 13:37:46 -2947.918867 0.019552 FIRE: 7 13:37:46 -2947.921240 0.019996 FIRE: 8 13:37:46 -2947.924157 0.019892 FIRE: 9 13:37:46 -2947.927648 0.018936 FIRE: 10 13:37:46 -2947.931705 0.017747 FIRE: 11 13:37:46 -2947.936551 0.017551 FIRE: 12 13:37:46 -2947.942178 0.020068 FIRE: 13 13:37:46 -2947.948837 0.015087 FIRE: 14 13:37:46 -2947.956435 0.018549 FIRE: 15 13:37:46 -2947.964751 0.026997 FIRE: 16 13:37:46 -2947.973198 0.041826 FIRE: 17 13:37:46 -2947.980280 0.085353 FIRE: 18 13:37:46 -2947.982000 0.192858 FIRE: 19 13:37:46 -2947.987120 0.024959 FIRE: 20 13:37:46 -2947.984223 0.167605 FIRE: 21 13:37:46 -2947.985630 0.131244 FIRE: 22 13:37:46 -2947.987304 0.066590 FIRE: 23 13:37:46 -2947.987933 0.017708 FIRE: 24 13:37:46 -2947.987947 0.016900 FIRE: 25 13:37:46 -2947.987974 0.015333 FIRE: 26 13:37:46 -2947.988013 0.013106 FIRE: 27 13:37:46 -2947.988062 0.010376 FIRE: 28 13:37:46 -2947.988120 0.009808 FIRE: 29 13:37:46 -2947.988186 0.009771 FIRE: 30 13:37:46 -2947.988260 0.009727 FIRE: 31 13:37:46 -2947.988351 0.009671 FIRE: 32 13:37:46 -2947.988465 0.009598 FIRE: 33 13:37:46 -2947.988606 0.010116 FIRE: 34 13:37:46 -2947.988783 0.009388 FIRE: 35 13:37:46 -2947.988999 0.009240 FIRE: 36 13:37:46 -2947.989259 0.009056 FIRE: 37 13:37:46 -2947.989566 0.008832 FIRE: 38 13:37:46 -2947.989929 0.008566 FIRE: 39 13:37:46 -2947.990361 0.008265 FIRE: 40 13:37:46 -2947.990868 0.007944 FIRE: 41 13:37:46 -2947.991452 0.007626 FIRE: 42 13:37:46 -2947.992128 0.007331 FIRE: 43 13:37:46 -2947.992909 0.007376 FIRE: 44 13:37:46 -2947.993800 0.007430 FIRE: 45 13:37:46 -2947.994829 0.007483 FIRE: 46 13:37:46 -2947.996007 0.007535 FIRE: 47 13:37:46 -2947.997371 0.007595 FIRE: 48 13:37:46 -2947.998955 0.007695 FIRE: 49 13:37:46 -2948.000811 0.008045 FIRE: 50 13:37:46 -2948.003010 0.013180 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.903953 Iterations: 390 Function evaluations: 708 Current VFE: -1.9039529910887723 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8149.021304144297 Current Relaxation Volume: -122.11831204775808 Current Cell: [[2.01083753e+01 0.00000000e+00 0.00000000e+00] [4.62255407e-03 2.00119009e+01 0.00000000e+00] [4.97793229e-02 3.27578943e-02 2.02507041e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 13:37:54 -2948.048994 0.154257 FIRE: 1 13:37:54 -2948.054059 0.107414 FIRE: 2 13:37:54 -2948.061693 0.067343 FIRE: 3 13:37:54 -2948.069749 0.075043 FIRE: 4 13:37:54 -2948.078239 0.073132 FIRE: 5 13:37:54 -2948.087615 0.058278 FIRE: 6 13:37:54 -2948.097211 0.044654 FIRE: 7 13:37:54 -2948.106585 0.045352 FIRE: 8 13:37:54 -2948.117213 0.044316 FIRE: 9 13:37:54 -2948.128598 0.025698 FIRE: 10 13:37:54 -2948.139523 0.050427 FIRE: 11 13:37:54 -2948.150873 0.031688 FIRE: 12 13:37:54 -2948.161817 0.056087 FIRE: 13 13:37:54 -2948.173856 0.028500 FIRE: 14 13:37:54 -2948.186498 0.067379 FIRE: 15 13:37:54 -2948.200298 0.047533 FIRE: 16 13:37:54 -2948.215598 0.033464 FIRE: 17 13:37:54 -2948.233140 0.062059 FIRE: 18 13:37:54 -2948.253345 0.133950 FIRE: 19 13:37:54 -2948.268247 0.349720 FIRE: 20 13:37:54 -2948.287463 0.037759 FIRE: 21 13:37:54 -2948.278746 0.303007 FIRE: 22 13:37:54 -2948.285026 0.226609 FIRE: 23 13:37:54 -2948.292173 0.095478 FIRE: 24 13:37:54 -2948.294547 0.064960 FIRE: 25 13:37:54 -2948.294719 0.061137 FIRE: 26 13:37:54 -2948.295049 0.053753 FIRE: 27 13:37:54 -2948.295508 0.043353 FIRE: 28 13:37:54 -2948.296065 0.037236 FIRE: 29 13:37:54 -2948.296696 0.037213 FIRE: 30 13:37:54 -2948.297390 0.037197 FIRE: 31 13:37:54 -2948.298153 0.037190 FIRE: 32 13:37:54 -2948.299100 0.037199 FIRE: 33 13:37:54 -2948.300303 0.037236 FIRE: 34 13:37:54 -2948.301848 0.037315 FIRE: 35 13:37:54 -2948.303806 0.037455 FIRE: 36 13:37:54 -2948.306221 0.037679 FIRE: 37 13:37:54 -2948.309131 0.037997 FIRE: 38 13:37:54 -2948.312651 0.038411 FIRE: 39 13:37:54 -2948.317009 0.038933 FIRE: 40 13:37:54 -2948.322431 0.039564 FIRE: 41 13:37:54 -2948.329069 0.040322 FIRE: 42 13:37:54 -2948.337256 0.041253 FIRE: 43 13:37:54 -2948.347598 0.042417 FIRE: 44 13:37:54 -2948.360663 0.043891 FIRE: 45 13:37:54 -2948.377501 0.045756 FIRE: 46 13:37:54 -2948.399616 0.047614 FIRE: 47 13:37:54 -2948.429209 0.049239 FIRE: 48 13:37:54 -2948.469733 0.051556 FIRE: 49 13:37:54 -2948.526698 0.056236 FIRE: 50 13:37:54 -2948.609170 0.064873 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -7.585125026704645 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 8176.62862097678 Current Relaxation Volume: -149.72562888024186 Current Cell: [[ 1.89403389e+01 0.00000000e+00 0.00000000e+00] [-7.41507578e-03 1.87591316e+01 0.00000000e+00] [-1.98488843e-02 7.39411238e-03 2.30130296e+01]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 13:38:06 -2953.730195 3.443441 FIRE: 1 13:38:06 -2956.523533 2.007808 FIRE: 2 13:38:06 -2959.077065 1.499030 FIRE: 3 13:38:06 -2961.219343 1.567037 FIRE: 4 13:38:06 -2963.122433 1.492268 FIRE: 5 13:38:06 -2964.878149 1.296156 FIRE: 6 13:38:06 -2966.523524 1.023324 FIRE: 7 13:38:06 -2968.070945 0.820040 FIRE: 8 13:38:06 -2969.529746 0.728806 FIRE: 9 13:38:06 -2970.906956 0.655871 FIRE: 10 13:38:06 -2972.207874 0.629373 FIRE: 11 13:38:06 -2973.435414 0.598202 FIRE: 12 13:38:06 -2974.590600 0.560796 FIRE: 13 13:38:06 -2975.673993 0.542020 FIRE: 14 13:38:06 -2976.687024 0.530497 FIRE: 15 13:38:06 -2977.632374 0.522065 FIRE: 16 13:38:06 -2978.512984 0.509075 FIRE: 17 13:38:06 -2979.331259 0.489951 FIRE: 18 13:38:06 -2980.088893 0.464560 FIRE: 19 13:38:06 -2980.787106 0.433167 FIRE: 20 13:38:06 -2981.427019 0.398682 FIRE: 21 13:38:06 -2982.009935 0.362026 FIRE: 22 13:38:06 -2982.537199 0.320557 FIRE: 23 13:38:06 -2983.010171 0.275428 FIRE: 24 13:38:06 -2983.430479 0.229479 FIRE: 25 13:38:06 -2983.800568 0.198911 FIRE: 26 13:38:06 -2984.123900 0.179122 FIRE: 27 13:38:06 -2984.404785 0.169530 FIRE: 28 13:38:06 -2984.647883 0.149754 FIRE: 29 13:38:06 -2984.857412 0.156614 FIRE: 30 13:38:06 -2985.036237 0.150522 FIRE: 31 13:38:07 -2985.185698 0.131944 FIRE: 32 13:38:07 -2985.305354 0.119657 FIRE: 33 13:38:07 -2985.394722 0.133100 FIRE: 34 13:38:07 -2985.453327 0.135059 FIRE: 35 13:38:07 -2985.480879 0.122448 FIRE: 36 13:38:07 -2985.639647 0.074511 FIRE: 37 13:38:07 -2985.723729 0.068200 FIRE: 38 13:38:07 -2985.752711 0.058628 FIRE: 39 13:38:07 -2985.771340 0.037986 FIRE: 40 13:38:07 -2985.787252 0.043000 FIRE: 41 13:38:07 -2985.800957 0.030731 FIRE: 42 13:38:07 -2985.809220 0.038631 FIRE: 43 13:38:07 -2985.817947 0.049409 FIRE: 44 13:38:07 -2985.830557 0.037626 FIRE: 45 13:38:07 -2985.840470 0.025231 FIRE: 46 13:38:07 -2985.846479 0.026469 FIRE: 47 13:38:07 -2985.847634 0.018619 FIRE: 48 13:38:07 -2985.849237 0.013958 FIRE: 49 13:38:07 -2985.850545 0.013467 FIRE: 50 13:38:07 -2985.851394 0.014632 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -65.021524 Iterations: 670 Function evaluations: 1134 Current VFE: -65.0215239406084 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7752.545695143719 Current Relaxation Volume: 274.3572969528195 Current Cell: [[ 1.75924149e+01 0.00000000e+00 0.00000000e+00] [-1.07889644e-03 1.75955265e+01 0.00000000e+00] [ 4.33181601e-03 -2.08429198e-03 2.50447447e+01]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 13:38:18 -3011.166565 0.710136 FIRE: 1 13:38:18 -3011.225405 0.633772 FIRE: 2 13:38:18 -3011.323206 0.513425 FIRE: 3 13:38:18 -3011.434760 0.420226 FIRE: 4 13:38:18 -3011.543607 0.326744 FIRE: 5 13:38:18 -3011.643912 0.242628 FIRE: 6 13:38:18 -3011.733517 0.249950 FIRE: 7 13:38:18 -3011.809507 0.236849 FIRE: 8 13:38:18 -3011.876405 0.185639 FIRE: 9 13:38:18 -3011.932310 0.168191 FIRE: 10 13:38:18 -3011.978397 0.177214 FIRE: 11 13:38:18 -3012.016249 0.140713 FIRE: 12 13:38:18 -3012.047443 0.132168 FIRE: 13 13:38:18 -3012.070696 0.087496 FIRE: 14 13:38:18 -3012.078104 0.151188 FIRE: 15 13:38:18 -3012.083096 0.142753 FIRE: 16 13:38:18 -3012.091732 0.126849 FIRE: 17 13:38:18 -3012.101919 0.105118 FIRE: 18 13:38:18 -3012.111724 0.079719 FIRE: 19 13:38:18 -3012.120074 0.053348 FIRE: 20 13:38:18 -3012.126841 0.055235 FIRE: 21 13:38:18 -3012.132327 0.056896 FIRE: 22 13:38:18 -3012.137223 0.056969 FIRE: 23 13:38:18 -3012.141496 0.053803 FIRE: 24 13:38:18 -3012.145365 0.049758 FIRE: 25 13:38:18 -3012.148852 0.029090 FIRE: 26 13:38:18 -3012.151066 0.022611 FIRE: 27 13:38:18 -3012.151366 0.020510 FIRE: 28 13:38:18 -3012.151915 0.018648 FIRE: 29 13:38:19 -3012.152625 0.017146 FIRE: 30 13:38:19 -3012.153399 0.015270 FIRE: 31 13:38:19 -3012.154162 0.013126 FIRE: 32 13:38:19 -3012.154874 0.012596 FIRE: 33 13:38:19 -3012.155533 0.012354 FIRE: 34 13:38:19 -3012.156213 0.011669 FIRE: 35 13:38:19 -3012.156903 0.009534 FIRE: 36 13:38:19 -3012.157569 0.007975 FIRE: 37 13:38:19 -3012.158161 0.011533 FIRE: 38 13:38:19 -3012.158665 0.011952 FIRE: 39 13:38:19 -3012.159123 0.010979 FIRE: 40 13:38:19 -3012.159600 0.013174 FIRE: 41 13:38:19 -3012.160100 0.009635 FIRE: 42 13:38:19 -3012.160544 0.009454 FIRE: 43 13:38:19 -3012.160970 0.009547 FIRE: 44 13:38:19 -3012.161398 0.009226 FIRE: 45 13:38:19 -3012.161566 0.006384 FIRE: 46 13:38:19 -3012.161608 0.005063 FIRE: 47 13:38:19 -3012.161668 0.003264 FIRE: 48 13:38:19 -3012.161721 0.002515 FIRE: 49 13:38:19 -3012.161760 0.003202 FIRE: 50 13:38:19 -3012.161796 0.003721 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.061061 Iterations: 318 Function evaluations: 612 Current VFE: -66.06106054376642 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7729.500678194484 Current Relaxation Volume: 297.40231390205463 Current Cell: [[ 1.76118606e+01 0.00000000e+00 0.00000000e+00] [-1.54926121e-03 1.76118640e+01 0.00000000e+00] [ 5.10709409e-04 -2.69233213e-03 2.49195890e+01]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 13:38:25 -3012.206101 0.016436 FIRE: 1 13:38:25 -3012.206192 0.014639 FIRE: 2 13:38:25 -3012.206349 0.011287 FIRE: 3 13:38:25 -3012.206538 0.007679 FIRE: 4 13:38:25 -3012.206726 0.007352 FIRE: 5 13:38:25 -3012.206903 0.008210 FIRE: 6 13:38:25 -3012.207070 0.008248 FIRE: 7 13:38:25 -3012.207231 0.007044 FIRE: 8 13:38:25 -3012.207400 0.006602 FIRE: 9 13:38:25 -3012.207563 0.004481 FIRE: 10 13:38:25 -3012.207709 0.006202 FIRE: 11 13:38:25 -3012.207832 0.007194 FIRE: 12 13:38:25 -3012.207920 0.005962 FIRE: 13 13:38:25 -3012.207965 0.003415 FIRE: 14 13:38:25 -3012.207971 0.003220 FIRE: 15 13:38:25 -3012.207983 0.003262 FIRE: 16 13:38:25 -3012.207997 0.003327 FIRE: 17 13:38:25 -3012.208011 0.003345 FIRE: 18 13:38:25 -3012.208024 0.003286 FIRE: 19 13:38:25 -3012.208035 0.003060 FIRE: 20 13:38:25 -3012.208045 0.002639 FIRE: 21 13:38:25 -3012.208054 0.002022 FIRE: 22 13:38:25 -3012.208061 0.001560 FIRE: 23 13:38:25 -3012.208066 0.001596 FIRE: 24 13:38:25 -3012.208068 0.001236 FIRE: 25 13:38:25 -3012.208069 0.001176 FIRE: 26 13:38:25 -3012.208070 0.001060 FIRE: 27 13:38:25 -3012.208070 0.000899 Relaxation Completed. Steps: 27 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063132 Iterations: 621 Function evaluations: 1033 Current VFE: -66.06313222069821 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7729.256519035254 Current Relaxation Volume: 297.64647306128427 Current Cell: [[ 1.76138008e+01 0.00000000e+00 0.00000000e+00] [-4.47176108e-05 1.76138013e+01 0.00000000e+00] [ 4.54656429e-06 -1.00764055e-05 2.49133168e+01]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 13:38:36 -3012.208173 0.001080 FIRE: 1 13:38:36 -3012.208174 0.000970 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063133 Iterations: 130 Function evaluations: 304 Current VFE: -66.06313298323312 Energy of Supercell: -2950.445982351638 Unrelaxed Cell Volume: 8026.902992096539 Current Relaxed Cell Volume: 7729.257235020412 Current Relaxation Volume: 297.64575707612676 Current Cell: [[ 1.76138047e+01 0.00000000e+00 0.00000000e+00] [-4.41949479e-05 1.76138049e+01 0.00000000e+00] [ 4.61488969e-06 -1.01457980e-05 2.49133083e+01]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 13:38:39 -3012.208174 0.000972 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -66.063133 Iterations: 112 Function evaluations: 294 Step Time Energy fmax FIRE: 0 13:38:42 -3012.208174 0.000972 FIRE: 1 13:38:42 -3012.208174 0.000877 FIRE: 2 13:38:42 -3012.208176 0.000758 FIRE: 3 13:38:42 -3012.208177 0.000701 FIRE: 4 13:38:42 -3012.208179 0.000682 FIRE: 5 13:38:42 -3012.208181 0.000652 FIRE: 6 13:38:42 -3012.208183 0.000577 FIRE: 7 13:38:42 -3012.208184 0.000447 FIRE: 8 13:38:42 -3012.208185 0.000367 FIRE: 9 13:38:42 -3012.208186 0.000401 FIRE: 10 13:38:42 -3012.208187 0.000455 FIRE: 11 13:38:42 -3012.208188 0.000424 FIRE: 12 13:38:42 -3012.208189 0.000461 FIRE: 13 13:38:42 -3012.208190 0.000430 FIRE: 14 13:38:42 -3012.208190 0.000241 FIRE: 15 13:38:42 -3012.208191 0.000230 FIRE: 16 13:38:42 -3012.208191 0.000220 FIRE: 17 13:38:42 -3012.208191 0.000200 FIRE: 18 13:38:42 -3012.208191 0.000172 FIRE: 19 13:38:42 -3012.208191 0.000139 FIRE: 20 13:38:42 -3012.208191 0.000103 Optimization terminated successfully. Current function value: -66.063151 Iterations: 218 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -66.06315075778275 Vacancy Formation Energy (unrelaxed): 0.8892030552974575 Unrelaxed Cell Volume: 8026.902992096539 Relaxed Cell Volume: 7729.257235020412 Relaxation Volume: 297.64575707612676 Relaxed Cell Vector: [17.613971465962784, -4.320597694040706e-05, 17.613971635987447, 4.708071173512223e-06, -1.032948397738288e-05, 24.912807593683308] Unrelaxed Cell Vector: [20.022394075989727, 0.0, 20.022394075989727, 0.0, 0.0, 20.022394075989727] Relaxed Cell: [[ 1.76139715e+01 0.00000000e+00 0.00000000e+00] [-4.32059769e-05 1.76139716e+01 0.00000000e+00] [ 4.70807117e-06 -1.03294840e-05 2.49128076e+01]] Unrelaxed Cell: [[20.02239408 0. 0. ] [ 0. 20.02239408 0. ] [ 0. 0. 20.02239408]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8892030552913184, 0.8892030552924552, 0.8892030552974575] Formation Energy By Size: [-22.874872059177733, -40.90260665137271, -66.06315075778275] Relaxation Volume By Size: [113.93563315627352, 190.62279831086744, 297.64575707612676] [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: [0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -3.37369734e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-22.87487206 -40.90260665] Fitting Results: (array([ -65.66597834, 5348.8882856 ]), 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: [113.93563316 190.62279831] Fitting Results: (array([ 295.96231089, -22753.3347162 ]), 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: [0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -2.91810905e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-40.90260665 -66.06315076] Fitting Results: (array([ -108.85588719, 14677.9085965 ]), 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: [190.62279831 297.64575708] Fitting Results: (array([ 479.66905702, -62433.99188189]), 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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -1.08645124e-09]), array([5.53718786e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([ -85.02790961, 8056.76696842]), array([72.35171328]), 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: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 378.3175991 , -34271.20069553]), array([1308.98435073]), 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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -1.67597510e-08, 6.68154942e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([-1.54135630e+02, 6.47120248e+04, -2.41522150e+05]), 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: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 6.72264839e+02, -2.75252331e+05, 1.02730590e+06]), 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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -9.23230964e-09, 1.56632649e-07]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([-1.41711012e+02, 3.75021113e+04, -5.66189844e+05]), 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: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 6.19417167e+02, -1.59515929e+05, 2.40826843e+06]), 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: [0.88920306 0.88920306 0.88920306] Fitting Results: (array([ 8.89203055e-01, -6.74787313e-09, 5.07579294e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-22.87487206 -40.90260665 -66.06315076] Fitting Results: (array([-1.33620743e+02, 2.85214631e+04, -1.83477865e+06]), 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: [113.93563316 190.62279831 297.64575708] Fitting Results: (array([ 5.85005494e+02, -1.21317060e+05, 7.80416594e+06]), 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: [[0.8892030552940171, 0.8892030553059652], [0.8892030552993736], [0.8892030553184914], [0.8892030553150542], [0.8892030553128165]] Formation Energy Fits By Size: [[-65.66597834394821, -108.8558871907321], [-85.02790960590858], [-154.13563033655387], [-141.7110123037429], [-133.6207431808604]] Relaxation Volume Fits By Size: [[295.962310885859, 479.6690570233395], [378.3175991012256], [672.264839264246], [619.4171669316673], [585.005494028775]] [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" 0.8892030553059652 "source-unit" "eV" "source-std-uncert-value" 1.7774549633036126e-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" [ "bcc" ] } "host-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.300941665235082 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860342010855675 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" -108.8558871907321 "source-unit" "eV" "source-std-uncert-value" 45.27974314582526 } "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" [ "bcc" ] } "host-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.300941665235082 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860342010855675 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 479.6690570233395 "source-unit" "angstrom^3" "source-std-uncert-value" 192.59578245156362 } "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" [ "bcc" ] } "host-a" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } ]