Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Co hcp EAM_Dynamo_BelandLuOsetskiy_2016_CoNi__MO_871937946490_001 [1.482144417834931, 2.4203316992066726] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 7.41072209 0. 0. ] [-3.70536104 6.41787359 0. ] [ 0. 0. 12.1016585 ]] Unrelaxed Cell Vector: [7.410722089174655, -3.7053610445873275, 6.417873589611739, 0.0, 0.0, 12.101658496033362] Unrelaxed Cell Energy: -97965.38008959223 Energy of Unrelaxed Cell With Vacancy: -97965.38008959223 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:28 -97335.259359 68.849074 FIRE: 1 12:24:28 -97400.977787 18.903305 FIRE: 2 12:24:28 -97362.528727 57.087550 FIRE: 3 12:24:28 -97403.889242 23.381636 FIRE: 4 12:24:28 -97410.845193 12.785788 FIRE: 5 12:24:28 -97409.791970 18.564800 FIRE: 6 12:24:28 -97410.775566 17.268666 FIRE: 7 12:24:28 -97412.160480 15.283871 FIRE: 8 12:24:28 -97413.180630 13.111720 FIRE: 9 12:24:28 -97413.497118 11.262527 FIRE: 10 12:24:28 -97413.544953 11.273338 FIRE: 11 12:24:28 -97413.636727 11.403839 FIRE: 12 12:24:28 -97413.765520 11.695777 FIRE: 13 12:24:28 -97413.923223 12.288259 FIRE: 14 12:24:28 -97414.103204 13.261188 FIRE: 15 12:24:28 -97414.300988 13.873114 FIRE: 16 12:24:28 -97414.511567 13.590710 FIRE: 17 12:24:28 -97414.755861 13.294031 FIRE: 18 12:24:28 -97415.044796 13.241098 FIRE: 19 12:24:28 -97415.402044 13.618045 FIRE: 20 12:24:28 -97415.850134 13.776479 FIRE: 21 12:24:28 -97416.426491 13.812760 FIRE: 22 12:24:28 -97417.127659 13.713711 FIRE: 23 12:24:28 -97417.948616 13.534925 FIRE: 24 12:24:28 -97418.887766 13.416157 FIRE: 25 12:24:28 -97419.990488 13.485204 FIRE: 26 12:24:28 -97421.394157 14.025437 FIRE: 27 12:24:28 -97423.183284 15.044655 FIRE: 28 12:24:28 -97425.411426 15.588726 FIRE: 29 12:24:28 -97428.403255 17.786678 FIRE: 30 12:24:28 -97432.439943 18.742482 FIRE: 31 12:24:28 -97438.120990 20.131490 FIRE: 32 12:24:28 -97446.275166 22.549671 FIRE: 33 12:24:28 -97458.548848 25.646020 FIRE: 34 12:24:28 -97477.495545 28.770935 FIRE: 35 12:24:28 -97501.857066 29.274335 FIRE: 36 12:24:29 -97529.917089 30.185067 FIRE: 37 12:24:29 -97561.651541 27.171441 FIRE: 38 12:24:29 -97596.389717 25.551213 FIRE: 39 12:24:29 -97634.521301 28.462306 FIRE: 40 12:24:29 -97677.591556 31.512788 FIRE: 41 12:24:29 -97726.133839 34.167973 FIRE: 42 12:24:29 -97779.999919 36.568388 FIRE: 43 12:24:29 -97838.521379 37.804835 FIRE: 44 12:24:29 -97900.789716 38.450018 FIRE: 45 12:24:29 -97966.251027 41.934404 FIRE: 46 12:24:29 -98034.439867 45.707740 FIRE: 47 12:24:29 -98105.014320 49.359138 FIRE: 48 12:24:29 -98177.788546 52.629898 FIRE: 49 12:24:29 -98252.577305 55.122925 FIRE: 50 12:24:29 -98328.793795 53.062458 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2805.519704 Iterations: 568 Function evaluations: 991 Current VFE: -2805.519704458842 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 577.6967597818057 Current Relaxation Volume: -2.1288412529008838 Current Cell: [[ 5.80747212e+00 0.00000000e+00 0.00000000e+00] [-2.90103524e+00 5.03097269e+00 0.00000000e+00] [-1.46441661e-02 -2.54424902e-02 1.97724661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 12:24:58 -100379.038274 119.054114 FIRE: 1 12:24:58 -100505.905687 67.488462 FIRE: 2 12:24:58 -100561.445158 96.009504 FIRE: 3 12:24:58 -100626.860403 95.753939 FIRE: 4 12:24:58 -100704.801815 65.770570 FIRE: 5 12:24:58 -100761.353006 55.441909 FIRE: 6 12:24:58 -100795.550042 54.097559 FIRE: 7 12:24:58 -100827.972715 57.428686 FIRE: 8 12:24:58 -100866.720146 47.083810 FIRE: 9 12:24:58 -100904.888953 46.415592 FIRE: 10 12:24:58 -100942.508302 43.849535 FIRE: 11 12:24:58 -100980.960042 39.669122 FIRE: 12 12:24:58 -101016.293560 44.177586 FIRE: 13 12:24:58 -101048.501635 41.115153 FIRE: 14 12:24:58 -101078.365109 34.643553 FIRE: 15 12:24:58 -101102.973720 30.164520 FIRE: 16 12:24:58 -101126.507148 37.382415 FIRE: 17 12:24:58 -101153.780326 29.670199 FIRE: 18 12:24:58 -101180.509954 33.611047 FIRE: 19 12:24:58 -101208.650228 40.868032 FIRE: 20 12:24:58 -101241.131853 42.619629 FIRE: 21 12:24:58 -101272.779529 40.178646 FIRE: 22 12:24:58 -101303.811227 38.473231 FIRE: 23 12:24:58 -101336.343441 38.324851 FIRE: 24 12:24:58 -101366.741241 35.574811 FIRE: 25 12:24:58 -101395.207394 30.056750 FIRE: 26 12:24:58 -101423.119756 20.981067 FIRE: 27 12:24:58 -101448.891117 20.728583 FIRE: 28 12:24:58 -101472.396546 19.366292 FIRE: 29 12:24:58 -101494.816562 18.187814 FIRE: 30 12:24:58 -101516.067927 19.578316 FIRE: 31 12:24:58 -101536.776392 20.059030 FIRE: 32 12:24:58 -101557.624542 19.214855 FIRE: 33 12:24:58 -101578.866441 17.565308 FIRE: 34 12:24:58 -101600.107641 17.928237 FIRE: 35 12:24:58 -101620.968654 18.556863 FIRE: 36 12:24:58 -101641.422105 19.580178 FIRE: 37 12:24:58 -101660.401123 20.690008 FIRE: 38 12:24:58 -101677.741745 21.673565 FIRE: 39 12:24:58 -101693.808586 22.444630 FIRE: 40 12:24:58 -101708.408809 22.429250 FIRE: 41 12:24:58 -101721.453729 20.028741 FIRE: 42 12:24:58 -101733.163502 21.265015 FIRE: 43 12:24:58 -101743.593202 24.185500 FIRE: 44 12:24:58 -101753.298026 25.121943 FIRE: 45 12:24:58 -101763.242483 27.251326 FIRE: 46 12:24:58 -101774.206061 28.362797 FIRE: 47 12:24:58 -101787.317916 28.129401 FIRE: 48 12:24:58 -101802.748887 28.199596 FIRE: 49 12:24:58 -101819.614239 29.608410 FIRE: 50 12:24:58 -101836.892196 35.189459 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4471.836163 Iterations: 261 Function evaluations: 519 Current VFE: -4471.836163445012 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 579.5910920069683 Current Relaxation Volume: -4.023173478063541 Current Cell: [[ 5.83958526e+00 0.00000000e+00 0.00000000e+00] [-2.91328117e+00 5.06092543e+00 0.00000000e+00] [-1.48493311e-02 -2.69001996e-02 1.96114525e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 12:25:14 -102045.354733 36.148716 FIRE: 1 12:25:14 -102085.579577 30.828485 FIRE: 2 12:25:14 -102119.848897 30.529345 FIRE: 3 12:25:14 -102146.464856 37.488835 FIRE: 4 12:25:14 -102171.180147 46.732362 FIRE: 5 12:25:14 -102193.581335 55.967301 FIRE: 6 12:25:14 -102216.670988 66.735694 FIRE: 7 12:25:14 -102242.820500 76.177058 FIRE: 8 12:25:14 -102270.839557 80.289756 FIRE: 9 12:25:14 -102299.542311 74.673684 FIRE: 10 12:25:15 -102322.526756 40.740912 FIRE: 11 12:25:15 -102333.243661 30.774426 FIRE: 12 12:25:15 -102341.933496 51.963678 FIRE: 13 12:25:15 -102352.623991 34.602356 FIRE: 14 12:25:15 -102339.247652 59.467341 FIRE: 15 12:25:15 -102350.157575 51.698657 FIRE: 16 12:25:15 -102346.235505 63.345382 FIRE: 17 12:25:15 -102365.486726 27.079078 FIRE: 18 12:25:15 -102366.145921 24.216415 FIRE: 19 12:25:15 -102367.502661 20.780710 FIRE: 20 12:25:15 -102369.476321 17.450492 FIRE: 21 12:25:15 -102371.046834 15.758247 FIRE: 22 12:25:15 -102371.574210 15.974005 FIRE: 23 12:25:15 -102371.620545 15.941833 FIRE: 24 12:25:15 -102371.710709 15.891338 FIRE: 25 12:25:15 -102371.840121 15.955514 FIRE: 26 12:25:15 -102372.002935 16.042130 FIRE: 27 12:25:15 -102372.193040 16.140109 FIRE: 28 12:25:15 -102372.405176 16.258514 FIRE: 29 12:25:15 -102372.636418 16.450163 FIRE: 30 12:25:15 -102372.914331 16.239629 FIRE: 31 12:25:15 -102373.250054 17.421508 FIRE: 32 12:25:15 -102373.669579 20.143981 FIRE: 33 12:25:15 -102374.202776 19.730247 FIRE: 34 12:25:15 -102374.873349 17.618939 FIRE: 35 12:25:15 -102375.705931 16.189416 FIRE: 36 12:25:15 -102376.720624 18.742165 FIRE: 37 12:25:15 -102377.945949 20.448822 FIRE: 38 12:25:15 -102379.421689 20.003155 FIRE: 39 12:25:15 -102381.216459 21.228999 FIRE: 40 12:25:15 -102383.430968 22.821932 FIRE: 41 12:25:15 -102386.070339 24.250253 FIRE: 42 12:25:15 -102389.245637 26.717699 FIRE: 43 12:25:15 -102393.106477 29.294296 FIRE: 44 12:25:15 -102397.783147 31.859496 FIRE: 45 12:25:15 -102403.455722 35.160590 FIRE: 46 12:25:15 -102410.536901 38.546196 FIRE: 47 12:25:15 -102419.467291 41.482502 FIRE: 48 12:25:15 -102431.062361 41.711018 FIRE: 49 12:25:15 -102445.177526 37.200110 FIRE: 50 12:25:15 -102459.692978 29.851283 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4995.899507 Iterations: 552 Function evaluations: 949 Current VFE: -4995.899506922986 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 581.0920015781097 Current Relaxation Volume: -5.524083049204933 Current Cell: [[ 5.86359625 0. 0. ] [-2.93013912 5.07756743 0. ] [-0.06777835 -0.29019442 19.51754278]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 12:25:40 -102569.418076 39.662373 FIRE: 1 12:25:40 -102613.648436 35.703210 FIRE: 2 12:25:40 -102641.404009 30.878508 FIRE: 3 12:25:40 -102655.767189 26.369796 FIRE: 4 12:25:40 -102665.896338 26.961582 FIRE: 5 12:25:40 -102679.923366 27.303684 FIRE: 6 12:25:40 -102699.192649 28.919415 FIRE: 7 12:25:40 -102718.231694 30.801102 FIRE: 8 12:25:40 -102735.035350 31.541010 FIRE: 9 12:25:40 -102751.276516 31.028623 FIRE: 10 12:25:40 -102770.139562 28.908849 FIRE: 11 12:25:40 -102791.982760 27.194898 FIRE: 12 12:25:40 -102815.194584 29.629956 FIRE: 13 12:25:40 -102839.019634 31.283499 FIRE: 14 12:25:40 -102863.212521 32.871365 FIRE: 15 12:25:40 -102888.595061 34.474051 FIRE: 16 12:25:40 -102915.525243 35.275777 FIRE: 17 12:25:40 -102944.285460 35.404072 FIRE: 18 12:25:40 -102974.734204 35.579667 FIRE: 19 12:25:40 -103006.512193 36.056419 FIRE: 20 12:25:40 -103039.571338 37.388533 FIRE: 21 12:25:40 -103073.847859 37.557414 FIRE: 22 12:25:41 -103109.224590 38.206085 FIRE: 23 12:25:41 -103145.382950 40.556327 FIRE: 24 12:25:41 -103182.082331 42.183264 FIRE: 25 12:25:41 -103218.920142 43.421330 FIRE: 26 12:25:41 -103255.851167 44.758669 FIRE: 27 12:25:41 -103292.921649 45.761693 FIRE: 28 12:25:41 -103329.967676 45.595785 FIRE: 29 12:25:41 -103366.828765 45.067245 FIRE: 30 12:25:41 -103403.018971 42.814134 FIRE: 31 12:25:41 -103438.191196 39.414663 FIRE: 32 12:25:41 -103472.171597 34.540156 FIRE: 33 12:25:41 -103504.880257 35.182754 FIRE: 34 12:25:41 -103536.271184 35.333037 FIRE: 35 12:25:41 -103566.351359 35.037055 FIRE: 36 12:25:41 -103595.426031 33.904040 FIRE: 37 12:25:41 -103623.730440 31.704005 FIRE: 38 12:25:41 -103651.160170 31.585676 FIRE: 39 12:25:41 -103677.606329 32.002768 FIRE: 40 12:25:41 -103702.854341 31.295438 FIRE: 41 12:25:41 -103726.860019 29.958741 FIRE: 42 12:25:41 -103749.637611 28.211221 FIRE: 43 12:25:41 -103771.279859 28.718399 FIRE: 44 12:25:41 -103791.994766 30.340851 FIRE: 45 12:25:41 -103812.086706 31.699278 FIRE: 46 12:25:41 -103831.748496 50.139941 FIRE: 47 12:25:41 -103851.081825 35.679917 FIRE: 48 12:25:41 -103870.390210 37.186838 FIRE: 49 12:25:41 -103890.152427 37.123902 FIRE: 50 12:25:41 -103910.542753 36.676785 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -6497.418990269347 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 582.6230793549021 Current Relaxation Volume: -7.055160825997291 Current Cell: [[ 5.90139315 0. 0. ] [-2.96531783 5.09136021 0. ] [-0.37305434 -1.01335939 19.39096007]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax FIRE: 0 12:26:15 -104070.937559 51.435476 FIRE: 1 12:26:15 -104147.205987 46.344285 FIRE: 2 12:26:15 -104197.362509 48.400625 FIRE: 3 12:26:15 -104227.277498 48.886122 FIRE: 4 12:26:15 -104247.078907 44.667671 FIRE: 5 12:26:15 -104266.759926 52.139954 FIRE: 6 12:26:15 -104292.008530 39.534272 FIRE: 7 12:26:15 -104322.861532 40.426827 FIRE: 8 12:26:15 -104355.073695 40.914213 FIRE: 9 12:26:15 -104384.981336 488.096574 FIRE: 10 12:26:15 -104402.010798 52.465678 FIRE: 11 12:26:15 -104417.598353 72.344305 FIRE: 12 12:26:15 -104434.449999 79.384718 FIRE: 13 12:26:16 -104454.295800 78.993577 FIRE: 14 12:26:16 -104476.804508 73.215362 FIRE: 15 12:26:16 -104500.217012 63.710039 FIRE: 16 12:26:16 -104522.338816 47.751315 FIRE: 17 12:26:16 -104541.033317 30.218624 FIRE: 18 12:26:16 -104556.139966 22.911781 FIRE: 19 12:26:16 -104569.130009 32.126196 FIRE: 20 12:26:16 -104581.846715 50.322813 FIRE: 21 12:26:16 -104594.288092 45.357179 FIRE: 22 12:26:16 -104607.604227 41.971190 FIRE: 23 12:26:16 -104622.312210 33.810320 FIRE: 24 12:26:16 -104637.189856 27.572591 FIRE: 25 12:26:16 -104651.314385 26.807214 FIRE: 26 12:26:16 -104665.010703 32.921027 FIRE: 27 12:26:16 -104677.948693 32.520355 FIRE: 28 12:26:16 -104691.330360 28.243862 FIRE: 29 12:26:16 -104704.398775 25.247858 FIRE: 30 12:26:16 -104716.890603 23.466862 FIRE: 31 12:26:16 -104728.271019 24.274172 FIRE: 32 12:26:16 -104738.728649 22.208286 FIRE: 33 12:26:16 -104748.047866 19.406027 FIRE: 34 12:26:16 -104756.025384 19.182006 FIRE: 35 12:26:16 -104762.424540 21.457385 FIRE: 36 12:26:16 -104768.082275 23.132021 FIRE: 37 12:26:16 -104773.782369 21.381395 FIRE: 38 12:26:16 -104779.270074 23.074209 FIRE: 39 12:26:16 -104784.672392 22.682167 FIRE: 40 12:26:16 -104790.438809 70.932846 FIRE: 41 12:26:16 -104795.259510 23.923776 FIRE: 42 12:26:16 -104800.932612 28.355769 FIRE: 43 12:26:16 -104807.175847 27.077965 FIRE: 44 12:26:16 -104813.512190 22.562825 FIRE: 45 12:26:16 -104819.342963 22.095316 FIRE: 46 12:26:16 -104823.833523 22.211318 FIRE: 47 12:26:16 -104828.005341 24.926404 FIRE: 48 12:26:16 -104832.656016 25.548511 FIRE: 49 12:26:16 -104837.625890 22.742598 FIRE: 50 12:26:16 -104842.646505 22.614842 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7355.740355 Iterations: 678 Function evaluations: 1158 Current VFE: -7355.740355001879 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 583.9913362250594 Current Relaxation Volume: -8.423417696154615 Current Cell: [[ 5.93312313 0. 0. ] [-2.97856118 5.10959365 0. ] [-0.49109235 -1.22175914 19.26356574]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax FIRE: 0 12:26:42 -104929.258924 37.818934 FIRE: 1 12:26:42 -104976.878587 33.059118 FIRE: 2 12:26:42 -104990.870967 31.070086 FIRE: 3 12:26:42 -104987.451273 46.927267 FIRE: 4 12:26:42 -104988.352031 60.572364 FIRE: 5 12:26:42 -105002.593078 32.872321 FIRE: 6 12:26:42 -104995.081132 52.439354 FIRE: 7 12:26:42 -104998.971734 46.856877 FIRE: 8 12:26:42 -105003.510443 1580.077350 FIRE: 9 12:26:42 -105002.838862 1117.852253 FIRE: 10 12:26:42 -105002.713276 34.336434 FIRE: 11 12:26:42 -105002.731762 34.341912 FIRE: 12 12:26:42 -105002.768561 34.352932 FIRE: 13 12:26:42 -105002.823290 34.369629 FIRE: 14 12:26:42 -105002.895211 34.392221 FIRE: 15 12:26:42 -105002.982616 34.422095 FIRE: 16 12:26:42 -105003.080092 34.456117 FIRE: 17 12:26:42 -105003.090949 1169.982637 FIRE: 18 12:26:42 -105003.176726 34.493909 FIRE: 19 12:26:42 -105003.177738 34.494183 FIRE: 20 12:26:42 -105003.179758 34.494722 FIRE: 21 12:26:42 -105003.182785 34.495544 FIRE: 22 12:26:42 -105003.186814 34.496665 FIRE: 23 12:26:42 -105003.191839 34.498105 FIRE: 24 12:26:42 -105003.197850 34.499891 FIRE: 25 12:26:42 -105003.204837 34.502056 FIRE: 26 12:26:42 -105003.213688 34.504936 FIRE: 27 12:26:42 -105003.224812 34.508775 FIRE: 28 12:26:42 -105003.238713 34.513916 FIRE: 29 12:26:42 -105003.255956 34.520838 FIRE: 30 12:26:42 -105003.277146 34.530218 FIRE: 31 12:26:42 -105003.302853 34.543029 FIRE: 32 12:26:42 -105003.333420 34.560665 FIRE: 33 12:26:42 -105003.368906 34.585106 FIRE: 34 12:26:42 -105003.411367 43.004465 FIRE: 35 12:26:42 -105003.466981 34.661336 FIRE: 36 12:26:42 -105003.533250 34.703298 FIRE: 37 12:26:42 -105003.608512 34.740188 FIRE: 38 12:26:42 -105003.688984 68.928772 FIRE: 39 12:26:43 -105003.799379 44.998148 FIRE: 40 12:26:43 -105003.933795 34.880289 FIRE: 41 12:26:43 -105004.088186 34.970687 FIRE: 42 12:26:43 -105004.270984 35.084220 FIRE: 43 12:26:43 -105004.497642 35.219348 FIRE: 44 12:26:43 -105004.769902 35.419005 FIRE: 45 12:26:43 -105005.101682 35.787236 FIRE: 46 12:26:43 -105005.486564 52.466915 FIRE: 47 12:26:43 -105005.946859 36.321591 FIRE: 48 12:26:43 -105006.485660 36.565509 FIRE: 49 12:26:43 -105007.095444 102.770362 FIRE: 50 12:26:43 -105007.711328 37.524045 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7474.227957 Iterations: 581 Function evaluations: 989 Current VFE: -7474.227956531671 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 585.0041257800943 Current Relaxation Volume: -9.436207251189558 Current Cell: [[ 5.95083948 0. 0. ] [-2.98576724 5.12270424 0. ] [-0.49935233 -1.29712351 19.19028437]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:04 -105047.746526 40.257322 FIRE: 1 12:27:04 -105073.453688 45.848694 FIRE: 2 12:27:04 -105075.042878 165.710222 FIRE: 3 12:27:04 -105079.340877 61.007831 FIRE: 4 12:27:04 -105079.032927 58.883153 FIRE: 5 12:27:04 -105089.720291 55.632413 FIRE: 6 12:27:04 -105087.255702 51.320215 FIRE: 7 12:27:04 -105089.564414 51.389918 FIRE: 8 12:27:04 -105092.611813 98.071305 FIRE: 9 12:27:04 -105094.161018 566.830106 FIRE: 10 12:27:04 -105092.824589 52.370763 FIRE: 11 12:27:04 -105093.041450 52.191293 FIRE: 12 12:27:04 -105093.452736 51.853960 FIRE: 13 12:27:04 -105094.017790 51.465415 FIRE: 14 12:27:04 -105094.676318 50.969634 FIRE: 15 12:27:04 -105095.225886 50.393623 FIRE: 16 12:27:04 -105095.644426 49.748925 FIRE: 17 12:27:04 -105096.076026 49.100767 FIRE: 18 12:27:04 -105096.579319 48.504374 FIRE: 19 12:27:04 -105097.173129 47.642499 FIRE: 20 12:27:04 -105097.845742 46.662810 FIRE: 21 12:27:04 -105098.634136 45.749026 FIRE: 22 12:27:04 -105099.716697 44.600182 FIRE: 23 12:27:04 -105100.940270 473.170863 FIRE: 24 12:27:04 -105100.874816 42.689096 FIRE: 25 12:27:04 -105100.889592 42.682447 FIRE: 26 12:27:04 -105100.918897 42.671148 FIRE: 27 12:27:04 -105100.962272 42.659159 FIRE: 28 12:27:04 -105101.019046 42.652409 FIRE: 29 12:27:04 -105101.087907 42.650253 FIRE: 30 12:27:04 -105101.163721 42.612892 FIRE: 31 12:27:04 -105101.249353 63.902840 FIRE: 32 12:27:04 -105101.366791 42.496314 FIRE: 33 12:27:04 -105101.501744 42.410576 FIRE: 34 12:27:04 -105101.662567 42.163012 FIRE: 35 12:27:04 -105101.825915 41.911754 FIRE: 36 12:27:04 -105101.781450 3809.596405 FIRE: 37 12:27:04 -105101.266360 41.359552 FIRE: 38 12:27:04 -105101.277166 41.351198 FIRE: 39 12:27:04 -105101.297308 41.334535 FIRE: 40 12:27:04 -105101.326344 41.309673 FIRE: 41 12:27:04 -105101.364533 41.276815 FIRE: 42 12:27:04 -105101.412030 41.236016 FIRE: 43 12:27:04 -105101.468537 41.186996 FIRE: 44 12:27:04 -105101.533078 41.129623 FIRE: 45 12:27:04 -105101.610802 41.056357 FIRE: 46 12:27:04 -105101.658761 333.920450 FIRE: 47 12:27:04 -105101.696901 40.958768 FIRE: 48 12:27:04 -105101.702822 40.950028 FIRE: 49 12:27:04 -105101.708744 40.937149 FIRE: 50 12:27:04 -105101.718023 40.920705 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7549.274195 Iterations: 524 Function evaluations: 889 Current VFE: -7549.274194859347 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 585.7395009216874 Current Relaxation Volume: -10.171582392782625 Current Cell: [[ 5.96383141 0. 0. ] [-2.98871903 5.13587941 0. ] [-0.44585045 -1.32110981 19.123366 ]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:23 -105122.792764 47.678017 FIRE: 1 12:27:23 -105136.649710 42.361724 FIRE: 2 12:27:23 -105123.169058 54.285651 FIRE: 3 12:27:23 -105115.473642 944.584427 FIRE: 4 12:27:23 -105133.243229 90.543158 FIRE: 5 12:27:23 -105135.144901 86.817256 FIRE: 6 12:27:23 -105137.940206 2685.663270 FIRE: 7 12:27:23 -105129.736177 476.224219 FIRE: 8 12:27:23 -105130.044449 70.386515 FIRE: 9 12:27:24 -105130.564738 69.642856 FIRE: 10 12:27:24 -105131.362917 68.564925 FIRE: 11 12:27:24 -105132.312638 67.201740 FIRE: 12 12:27:24 -105133.459938 65.577787 FIRE: 13 12:27:24 -105134.820264 63.731132 FIRE: 14 12:27:24 -105136.334315 61.674560 FIRE: 15 12:27:24 -105138.129568 59.466307 FIRE: 16 12:27:24 -105140.211828 56.318315 FIRE: 17 12:27:24 -105142.521509 52.904973 FIRE: 18 12:27:24 -105145.028919 48.665760 FIRE: 19 12:27:24 -105147.681302 125.348395 FIRE: 20 12:27:24 -105150.094222 37.371935 FIRE: 21 12:27:24 -105152.372584 633.600458 FIRE: 22 12:27:24 -105152.862553 41.938349 FIRE: 23 12:27:24 -105152.979715 29.194878 FIRE: 24 12:27:24 -105153.174469 28.925313 FIRE: 25 12:27:24 -105153.210683 3803.589945 FIRE: 26 12:27:24 -105152.984021 33.818244 FIRE: 27 12:27:24 -105152.989615 33.816193 FIRE: 28 12:27:24 -105153.000792 33.812089 FIRE: 29 12:27:24 -105153.017530 33.805930 FIRE: 30 12:27:24 -105153.039796 33.797416 FIRE: 31 12:27:24 -105153.067551 33.786687 FIRE: 32 12:27:24 -105153.100748 33.773968 FIRE: 33 12:27:24 -105153.139325 33.759342 FIRE: 34 12:27:24 -105153.188187 33.741015 FIRE: 35 12:27:24 -105153.249570 33.718073 FIRE: 36 12:27:24 -105153.326103 33.689167 FIRE: 37 12:27:24 -105153.420816 33.667422 FIRE: 38 12:27:24 -105153.537017 33.625514 FIRE: 39 12:27:24 -105153.677843 33.523997 FIRE: 40 12:27:24 -105153.844075 33.321546 FIRE: 41 12:27:24 -105154.035813 96.345106 FIRE: 42 12:27:24 -105154.285886 34.271839 FIRE: 43 12:27:24 -105154.554757 33.739627 FIRE: 44 12:27:24 -105154.808408 33.147693 FIRE: 45 12:27:24 -105155.083145 32.579138 FIRE: 46 12:27:24 -105155.425195 27.226174 FIRE: 47 12:27:24 -105155.751157 32.248981 FIRE: 48 12:27:24 -105156.101132 34.471444 FIRE: 49 12:27:24 -105156.324705 4343.728727 FIRE: 50 12:27:24 -105156.034189 34.150900 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7593.247755 Iterations: 427 Function evaluations: 775 Current VFE: -7593.247755359291 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 586.2726318553986 Current Relaxation Volume: -10.704713326493788 Current Cell: [[ 5.97382796 0. 0. ] [-2.98886069 5.14576931 0. ] [-0.40345657 -1.30094258 19.07201579]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:41 -105166.766325 33.008476 FIRE: 1 12:27:41 -105167.904913 44.517884 FIRE: 2 12:27:41 -105164.365730 200.371408 FIRE: 3 12:27:41 -105165.569057 80.661775 FIRE: 4 12:27:41 -105173.664216 65.372637 FIRE: 5 12:27:41 -105174.968952 220.555493 FIRE: 6 12:27:41 -105174.687311 183449.053343 FIRE: 7 12:27:41 -105160.958985 80.198021 FIRE: 8 12:27:41 -105161.064456 80.046213 FIRE: 9 12:27:41 -105161.272051 79.695484 FIRE: 10 12:27:41 -105161.577088 79.364318 FIRE: 11 12:27:41 -105161.973887 79.510913 FIRE: 12 12:27:41 -105162.455591 79.397764 FIRE: 13 12:27:41 -105163.012124 78.218610 FIRE: 14 12:27:41 -105163.630088 77.097617 FIRE: 15 12:27:41 -105164.170824 3519.738043 FIRE: 16 12:27:41 -105164.275881 76.243028 FIRE: 17 12:27:41 -105164.281466 76.237290 FIRE: 18 12:27:41 -105164.292628 76.225748 FIRE: 19 12:27:41 -105164.309352 76.208266 FIRE: 20 12:27:41 -105164.331617 76.184645 FIRE: 21 12:27:41 -105164.359391 76.154619 FIRE: 22 12:27:41 -105164.392635 76.117857 FIRE: 23 12:27:41 -105164.431297 76.073963 FIRE: 24 12:27:41 -105164.480310 76.016536 FIRE: 25 12:27:41 -105164.541940 75.944456 FIRE: 26 12:27:41 -105164.618835 75.859571 FIRE: 27 12:27:41 -105164.714058 75.754164 FIRE: 28 12:27:41 -105164.830985 75.624042 FIRE: 29 12:27:41 -105164.971359 75.464296 FIRE: 30 12:27:41 -105165.126792 123.395494 FIRE: 31 12:27:41 -105165.328272 100.310293 FIRE: 32 12:27:41 -105165.574192 74.756468 FIRE: 33 12:27:41 -105165.855417 74.415424 FIRE: 34 12:27:41 -105166.193560 74.000687 FIRE: 35 12:27:41 -105166.591495 73.498827 FIRE: 36 12:27:41 -105166.975334 554.881600 FIRE: 37 12:27:41 -105167.405741 72.210024 FIRE: 38 12:27:41 -105167.792427 219.466532 FIRE: 39 12:27:41 -105168.291008 70.441462 FIRE: 40 12:27:41 -105168.872773 69.329655 FIRE: 41 12:27:41 -105169.613980 68.027651 FIRE: 42 12:27:41 -105170.564133 66.519515 FIRE: 43 12:27:41 -105171.683536 333.366545 FIRE: 44 12:27:41 -105172.713788 62.487605 FIRE: 45 12:27:41 -105173.847731 59.966646 FIRE: 46 12:27:41 -105175.222170 100.207056 FIRE: 47 12:27:41 -105176.884386 53.518287 FIRE: 48 12:27:41 -105178.616788 5419.302846 FIRE: 49 12:27:41 -105164.776902 76.519274 FIRE: 50 12:27:41 -105164.935375 76.415933 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7596.071578 Iterations: 440 Function evaluations: 789 Current VFE: -7596.071577571711 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 586.6145123146451 Current Relaxation Volume: -11.046593785740356 Current Cell: [[ 5.9820075 0. 0. ] [-2.98862121 5.15226738 0. ] [-0.36592344 -1.30979844 19.03300915]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax FIRE: 0 12:27:58 -105169.590147 76.742865 FIRE: 1 12:27:58 -105180.360978 56.892884 FIRE: 2 12:27:58 -105177.689886 84.999952 FIRE: 3 12:27:58 -105164.963107 163.156378 FIRE: 4 12:27:58 -105194.807147 135.723273 FIRE: 5 12:27:58 -105176.381945 1650.461450 FIRE: 6 12:27:58 -105178.396031 75.704710 FIRE: 7 12:27:58 -105179.874457 74.115172 FIRE: 8 12:27:58 -105182.561803 70.999031 FIRE: 9 12:27:58 -105185.970287 66.480134 FIRE: 10 12:27:58 -105189.324395 1000.122424 FIRE: 11 12:27:58 -105191.358740 54.599238 FIRE: 12 12:27:58 -105192.539550 47.531022 FIRE: 13 12:27:58 -105193.035905 46.286425 FIRE: 14 12:27:58 -105193.093869 45.846776 FIRE: 15 12:27:58 -105193.208866 44.918882 FIRE: 16 12:27:58 -105193.378883 43.395778 FIRE: 17 12:27:58 -105193.600261 42.985261 FIRE: 18 12:27:58 -105193.864380 42.563576 FIRE: 19 12:27:58 -105194.062468 515.705044 FIRE: 20 12:27:58 -105194.145323 42.045148 FIRE: 21 12:27:58 -105194.157437 41.992837 FIRE: 22 12:27:58 -105194.179418 41.915889 FIRE: 23 12:27:58 -105194.215818 41.817904 FIRE: 24 12:27:58 -105194.266719 41.701417 FIRE: 25 12:27:58 -105194.331566 41.568232 FIRE: 26 12:27:58 -105194.409820 41.419619 FIRE: 27 12:27:58 -105194.511369 41.235320 FIRE: 28 12:27:58 -105194.640878 41.007171 FIRE: 29 12:27:58 -105194.803621 40.724951 FIRE: 30 12:27:58 -105195.004923 40.375881 FIRE: 31 12:27:58 -105195.244816 39.945226 FIRE: 32 12:27:58 -105195.493625 154.439773 FIRE: 33 12:27:58 -105195.809914 82.247372 FIRE: 34 12:27:58 -105196.115825 38.053762 FIRE: 35 12:27:58 -105196.451527 39.457988 FIRE: 36 12:27:59 -105196.882218 38.409469 FIRE: 37 12:27:59 -105197.431182 34.744847 FIRE: 38 12:27:59 -105197.685234 4575.656222 FIRE: 39 12:27:59 -105197.339829 46.365662 FIRE: 40 12:27:59 -105197.346268 46.339744 FIRE: 41 12:27:59 -105197.359137 46.289503 FIRE: 42 12:27:59 -105197.378415 46.212339 FIRE: 43 12:27:59 -105197.404073 46.105798 FIRE: 44 12:27:59 -105197.436065 45.986927 FIRE: 45 12:27:59 -105197.474334 45.865153 FIRE: 46 12:27:59 -105197.518806 45.751680 FIRE: 47 12:27:59 -105197.575117 45.651483 FIRE: 48 12:27:59 -105197.645770 45.595205 FIRE: 49 12:27:59 -105197.733511 45.630539 FIRE: 50 12:27:59 -105197.841113 45.761181 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7626.230356 Iterations: 386 Function evaluations: 704 Current VFE: -7626.230356191751 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 586.8472071181004 Current Relaxation Volume: -11.27928858919563 Current Cell: [[ 5.98690183 0. 0. ] [-2.98820912 5.15594576 0. ] [-0.35313979 -1.26052627 19.01142036]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:14 -105199.748925 48.438752 FIRE: 1 12:28:14 -105193.002607 59.772312 FIRE: 2 12:28:14 -105201.662351 46.308356 FIRE: 3 12:28:14 -105204.327142 3360.396221 FIRE: 4 12:28:14 -105192.850485 91.966870 FIRE: 5 12:28:14 -105195.188108 89.306114 FIRE: 6 12:28:14 -105198.891473 126.324565 FIRE: 7 12:28:14 -105201.872270 8952.172646 FIRE: 8 12:28:14 -105188.055341 95.791928 FIRE: 9 12:28:14 -105188.521372 95.115998 FIRE: 10 12:28:14 -105189.421518 94.121646 FIRE: 11 12:28:14 -105190.734391 92.412855 FIRE: 12 12:28:14 -105192.207686 2737.684677 FIRE: 13 12:28:14 -105192.037184 90.424229 FIRE: 14 12:28:14 -105192.062186 90.384386 FIRE: 15 12:28:14 -105192.112133 90.305649 FIRE: 16 12:28:14 -105192.186921 90.177384 FIRE: 17 12:28:14 -105192.286397 90.007059 FIRE: 18 12:28:14 -105192.410374 89.808820 FIRE: 19 12:28:14 -105192.558623 89.592734 FIRE: 20 12:28:14 -105192.730861 89.369771 FIRE: 21 12:28:14 -105192.948940 89.123780 FIRE: 22 12:28:14 -105193.222648 88.788497 FIRE: 23 12:28:14 -105193.562835 88.370387 FIRE: 24 12:28:14 -105193.978762 87.889313 FIRE: 25 12:28:14 -105194.390947 567.730057 FIRE: 26 12:28:14 -105194.464520 86.824668 FIRE: 27 12:28:14 -105194.492837 86.750310 FIRE: 28 12:28:14 -105194.530159 86.633446 FIRE: 29 12:28:14 -105194.581494 86.474212 FIRE: 30 12:28:14 -105194.647818 86.271144 FIRE: 31 12:28:14 -105194.729218 86.021365 FIRE: 32 12:28:14 -105194.825430 85.694399 FIRE: 33 12:28:14 -105194.948633 85.374363 FIRE: 34 12:28:14 -105195.104455 85.217482 FIRE: 35 12:28:14 -105195.299311 85.389848 FIRE: 36 12:28:14 -105195.539785 85.544372 FIRE: 37 12:28:14 -105195.832211 85.022332 FIRE: 38 12:28:14 -105196.192268 84.326203 FIRE: 39 12:28:14 -105196.621326 83.783452 FIRE: 40 12:28:14 -105196.954404 3148.777698 FIRE: 41 12:28:14 -105197.076158 82.516928 FIRE: 42 12:28:14 -105197.079913 82.508035 FIRE: 43 12:28:14 -105197.087388 82.490188 FIRE: 44 12:28:14 -105197.098521 82.463264 FIRE: 45 12:28:14 -105197.113238 82.427078 FIRE: 46 12:28:14 -105197.131466 82.381380 FIRE: 47 12:28:14 -105197.153141 82.325862 FIRE: 48 12:28:14 -105197.178212 82.260162 FIRE: 49 12:28:14 -105197.209853 82.175110 FIRE: 50 12:28:14 -105197.249515 82.065330 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7624.575977 Iterations: 395 Function evaluations: 725 Current VFE: -7624.575976582433 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 586.970343706587 Current Relaxation Volume: -11.402425177682176 Current Cell: [[ 5.99852003 0. 0. ] [-2.99121879 5.15447395 0. ] [-0.35841432 -1.21519143 18.98399879]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:30 -105198.094546 83.885845 FIRE: 1 12:28:30 -105209.394212 1665.723498 FIRE: 2 12:28:30 -105195.125558 87.712771 FIRE: 3 12:28:30 -105210.462756 141.730036 FIRE: 4 12:28:30 -105205.636796 119.802982 FIRE: 5 12:28:30 -105218.165299 56.670060 FIRE: 6 12:28:30 -105215.149056 7555.084588 FIRE: 7 12:28:30 -105200.885555 107.023761 FIRE: 8 12:28:30 -105201.872228 104.729236 FIRE: 9 12:28:30 -105203.532813 2525.082107 FIRE: 10 12:28:30 -105203.660611 2374.326585 FIRE: 11 12:28:30 -105203.644232 98.681923 FIRE: 12 12:28:30 -105203.687260 98.663373 FIRE: 13 12:28:30 -105203.772962 98.625955 FIRE: 14 12:28:30 -105203.900607 98.569013 FIRE: 15 12:28:30 -105204.069005 98.491532 FIRE: 16 12:28:30 -105204.276308 98.392103 FIRE: 17 12:28:30 -105204.519561 98.270503 FIRE: 18 12:28:30 -105204.794633 98.115853 FIRE: 19 12:28:30 -105205.137776 97.898170 FIRE: 20 12:28:30 -105205.568438 97.624740 FIRE: 21 12:28:30 -105206.087485 97.273540 FIRE: 22 12:28:30 -105206.712099 96.837569 FIRE: 23 12:28:30 -105207.459752 96.308704 FIRE: 24 12:28:30 -105208.343533 95.648295 FIRE: 25 12:28:30 -105209.122675 4778.219709 FIRE: 26 12:28:30 -105209.219703 94.746306 FIRE: 27 12:28:30 -105209.225806 94.739038 FIRE: 28 12:28:30 -105209.237995 94.724496 FIRE: 29 12:28:30 -105209.256235 94.702665 FIRE: 30 12:28:30 -105209.280486 94.673526 FIRE: 31 12:28:30 -105209.310708 94.637049 FIRE: 32 12:28:30 -105209.346863 94.593199 FIRE: 33 12:28:30 -105209.388920 94.542098 FIRE: 34 12:28:30 -105209.442285 94.477471 FIRE: 35 12:28:30 -105209.509524 94.395643 FIRE: 36 12:28:30 -105209.593724 94.292581 FIRE: 37 12:28:30 -105209.698579 94.163331 FIRE: 38 12:28:30 -105209.828478 94.001791 FIRE: 39 12:28:30 -105209.988592 93.800446 FIRE: 40 12:28:30 -105210.184955 93.550015 FIRE: 41 12:28:30 -105210.424544 93.239015 FIRE: 42 12:28:30 -105210.715324 92.853225 FIRE: 43 12:28:30 -105211.066021 92.374912 FIRE: 44 12:28:30 -105211.484575 91.781166 FIRE: 45 12:28:30 -105211.968857 91.043637 FIRE: 46 12:28:30 -105212.416805 507.601035 FIRE: 47 12:28:30 -105212.960194 89.085153 FIRE: 48 12:28:30 -105213.484606 87.746244 FIRE: 49 12:28:30 -105214.134220 151.263806 FIRE: 50 12:28:30 -105214.931348 149.868456 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7642.042820 Iterations: 355 Function evaluations: 660 Current VFE: -7642.042819811468 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.082815579053 Current Relaxation Volume: -11.514897050148193 Current Cell: [[ 6.00184016 0. 0. ] [-2.98538875 5.1560511 0. ] [-0.34587108 -1.24808117 18.97132789]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:44 -105215.561389 150.183386 FIRE: 1 12:28:44 -105210.216958 1512.678282 FIRE: 2 12:28:44 -105196.456591 864.542310 FIRE: 3 12:28:44 -105185.295129 295.581691 FIRE: 4 12:28:44 -105194.387128 82.131515 FIRE: 5 12:28:44 -105206.725260 62.329098 FIRE: 6 12:28:44 -105216.798383 64.938483 FIRE: 7 12:28:45 -105223.089327 64.116865 FIRE: 8 12:28:45 -105224.218895 63.396861 FIRE: 9 12:28:45 -105226.346772 61.033225 FIRE: 10 12:28:45 -105227.785984 57.917730 FIRE: 11 12:28:45 -105229.340893 54.159422 FIRE: 12 12:28:45 -105231.489403 48.672797 FIRE: 13 12:28:45 -105233.931410 105.071794 FIRE: 14 12:28:45 -105235.666952 42.199722 FIRE: 15 12:28:45 -105236.906350 43.566935 FIRE: 16 12:28:45 -105239.091146 56.704383 FIRE: 17 12:28:45 -105239.723198 45.391258 FIRE: 18 12:28:45 -105240.026505 45.184586 FIRE: 19 12:28:45 -105240.603783 43.768164 FIRE: 20 12:28:45 -105241.063940 746.388184 FIRE: 21 12:28:45 -105239.813327 303.533570 FIRE: 22 12:28:45 -105239.949457 57.487027 FIRE: 23 12:28:45 -105240.063486 45.939246 FIRE: 24 12:28:45 -105240.236884 45.394030 FIRE: 25 12:28:45 -105240.438125 73.255148 FIRE: 26 12:28:45 -105240.603260 369.815686 FIRE: 27 12:28:45 -105240.738884 40.151407 FIRE: 28 12:28:45 -105240.753498 40.140513 FIRE: 29 12:28:45 -105240.780480 40.119057 FIRE: 30 12:28:45 -105240.819727 40.087852 FIRE: 31 12:28:45 -105240.871755 40.048217 FIRE: 32 12:28:45 -105240.936377 40.003186 FIRE: 33 12:28:45 -105241.012299 39.940938 FIRE: 34 12:28:45 -105241.096806 39.848451 FIRE: 35 12:28:45 -105241.184981 82.005169 FIRE: 36 12:28:45 -105241.287436 150.839580 FIRE: 37 12:28:45 -105240.907082 20397.533424 FIRE: 38 12:28:45 -105237.240202 58.327211 FIRE: 39 12:28:45 -105237.248908 58.308704 FIRE: 40 12:28:45 -105237.266241 58.271731 FIRE: 41 12:28:45 -105237.292055 58.216368 FIRE: 42 12:28:45 -105237.326163 58.142720 FIRE: 43 12:28:45 -105237.368444 58.050933 FIRE: 44 12:28:45 -105237.418656 57.936198 FIRE: 45 12:28:45 -105237.476158 57.802855 FIRE: 46 12:28:45 -105237.546502 57.635051 FIRE: 47 12:28:45 -105237.629708 57.426260 FIRE: 48 12:28:45 -105237.738564 57.173376 FIRE: 49 12:28:45 -105237.875920 56.869183 FIRE: 50 12:28:45 -105238.038765 56.501204 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7665.527782 Iterations: 266 Function evaluations: 526 Current VFE: -7665.527782013189 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.2412354130885 Current Relaxation Volume: -11.673316884183691 Current Cell: [[ 6.00644349 0. 0. ] [-2.98711215 5.15931704 0. ] [-0.34393138 -1.24735784 18.94990042]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax FIRE: 0 12:28:56 -105239.046351 57.138472 FIRE: 1 12:28:56 -105230.683636 399.999669 FIRE: 2 12:28:56 -105223.397208 90627.547454 FIRE: 3 12:28:56 -105210.305206 101.654138 FIRE: 4 12:28:56 -105219.495457 4107.602582 FIRE: 5 12:28:56 -105204.554132 107.359761 FIRE: 6 12:28:56 -105207.676731 104.385801 FIRE: 7 12:28:56 -105213.003663 1183.780456 FIRE: 8 12:28:56 -105215.125895 1145.461288 FIRE: 9 12:28:56 -105211.688105 78.725144 FIRE: 10 12:28:56 -105212.306419 78.128464 FIRE: 11 12:28:56 -105213.503711 76.935894 FIRE: 12 12:28:56 -105215.190856 121.478296 FIRE: 13 12:28:56 -105217.114633 72.825723 FIRE: 14 12:28:56 -105219.432277 118.283604 FIRE: 15 12:28:56 -105221.827051 315.624324 FIRE: 16 12:28:56 -105224.369734 64.641540 FIRE: 17 12:28:56 -105227.511343 62.761765 FIRE: 18 12:28:56 -105230.954212 60.633876 FIRE: 19 12:28:56 -105234.769596 147.516981 FIRE: 20 12:28:56 -105238.274950 53.379998 FIRE: 21 12:28:56 -105242.061514 47.099556 FIRE: 22 12:28:56 -105245.428929 45.711159 FIRE: 23 12:28:56 -105247.492805 156.581499 FIRE: 24 12:28:57 -105247.551893 43.611510 FIRE: 25 12:28:57 -105246.841605 58855.292721 FIRE: 26 12:28:57 -105232.482829 70.743780 FIRE: 27 12:28:57 -105232.540933 70.712290 FIRE: 28 12:28:57 -105232.656846 70.649280 FIRE: 29 12:28:57 -105232.829986 70.554672 FIRE: 30 12:28:57 -105233.059378 70.428380 FIRE: 31 12:28:57 -105233.343179 70.270323 FIRE: 32 12:28:57 -105233.675557 70.080322 FIRE: 33 12:28:57 -105234.003870 198.019404 FIRE: 34 12:28:57 -105234.350015 69.584503 FIRE: 35 12:28:57 -105234.758081 69.233998 FIRE: 36 12:28:57 -105235.198428 68.791439 FIRE: 37 12:28:57 -105235.710553 68.236736 FIRE: 38 12:28:57 -105236.416391 67.546602 FIRE: 39 12:28:57 -105237.365516 66.686498 FIRE: 40 12:28:57 -105238.596907 65.615259 FIRE: 41 12:28:57 -105240.087570 64.275010 FIRE: 42 12:28:57 -105241.383501 62.577253 FIRE: 43 12:28:57 -105242.839349 60.446512 FIRE: 44 12:28:57 -105244.580814 204.604209 FIRE: 45 12:28:57 -105246.304687 393.554894 FIRE: 46 12:28:57 -105246.885362 50.919940 FIRE: 47 12:28:57 -105247.926728 46.105264 FIRE: 48 12:28:57 -105249.559000 56.358324 FIRE: 49 12:28:57 -105250.621463 50.155599 FIRE: 50 12:28:57 -105250.837194 49.861573 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7677.825749 Iterations: 335 Function evaluations: 642 Current VFE: -7677.825748920935 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.3340867091855 Current Relaxation Volume: -11.766168180280715 Current Cell: [[ 6.01037546 0. 0. ] [-2.98626164 5.16211616 0. ] [-0.36137169 -1.26459497 18.9302274 ]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax FIRE: 0 12:29:10 -105251.344318 50.654221 FIRE: 1 12:29:10 -105237.076305 128.254288 FIRE: 2 12:29:10 -105239.700148 63.502887 FIRE: 3 12:29:10 -105246.953422 54.755693 FIRE: 4 12:29:10 -105254.080955 454.204481 FIRE: 5 12:29:10 -105246.900881 1384.955486 FIRE: 6 12:29:10 -105245.294088 66.255788 FIRE: 7 12:29:10 -105245.714291 66.119475 FIRE: 8 12:29:11 -105246.506603 66.432217 FIRE: 9 12:29:11 -105247.516519 64.982473 FIRE: 10 12:29:11 -105248.656703 65.715673 FIRE: 11 12:29:11 -105249.641836 430.747901 FIRE: 12 12:29:11 -105249.378315 28380.455779 FIRE: 13 12:29:11 -105244.253039 65.724690 FIRE: 14 12:29:11 -105244.272249 65.706556 FIRE: 15 12:29:11 -105244.310309 65.670298 FIRE: 16 12:29:11 -105244.366619 65.615924 FIRE: 17 12:29:11 -105244.440521 65.543440 FIRE: 18 12:29:11 -105244.531527 65.452865 FIRE: 19 12:29:11 -105244.639439 65.344239 FIRE: 20 12:29:11 -105244.763851 65.217600 FIRE: 21 12:29:11 -105244.918413 65.056398 FIRE: 22 12:29:11 -105245.102846 64.852186 FIRE: 23 12:29:11 -105245.327382 103.921696 FIRE: 24 12:29:11 -105245.598809 81.116193 FIRE: 25 12:29:11 -105245.872840 560.327275 FIRE: 26 12:29:11 -105246.244659 63.439636 FIRE: 27 12:29:11 -105246.638158 62.952097 FIRE: 28 12:29:11 -105247.148040 61.767051 FIRE: 29 12:29:11 -105247.787171 60.425939 FIRE: 30 12:29:11 -105248.528827 329.469525 FIRE: 31 12:29:11 -105249.183558 752.161685 FIRE: 32 12:29:11 -105249.366713 58.948725 FIRE: 33 12:29:11 -105249.412296 58.864642 FIRE: 34 12:29:11 -105249.496903 58.735913 FIRE: 35 12:29:11 -105249.620609 58.566903 FIRE: 36 12:29:11 -105249.780243 58.361203 FIRE: 37 12:29:11 -105249.972262 58.121156 FIRE: 38 12:29:11 -105250.191803 57.848158 FIRE: 39 12:29:11 -105250.400008 562.685315 FIRE: 40 12:29:11 -105250.460342 57.497484 FIRE: 41 12:29:11 -105250.475550 57.473037 FIRE: 42 12:29:11 -105250.497350 57.436815 FIRE: 43 12:29:11 -105250.528533 57.390018 FIRE: 44 12:29:11 -105250.569017 57.333445 FIRE: 45 12:29:11 -105250.618615 57.267601 FIRE: 46 12:29:11 -105250.677068 57.192792 FIRE: 47 12:29:11 -105250.751714 57.099836 FIRE: 48 12:29:11 -105250.845930 56.984750 FIRE: 49 12:29:11 -105250.963710 56.842610 FIRE: 50 12:29:11 -105251.109590 56.667343 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7677.691918 Iterations: 317 Function evaluations: 596 Current VFE: -7677.691918236393 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.3624251738955 Current Relaxation Volume: -11.794506644990747 Current Cell: [[ 6.01257223 0. 0. ] [-2.99056605 5.16396382 0. ] [-0.37122518 -1.28129919 18.91745297]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax FIRE: 0 12:29:24 -105251.210487 56.803062 FIRE: 1 12:29:24 -105247.955184 572.949019 FIRE: 2 12:29:24 -105231.623822 60.760444 FIRE: 3 12:29:24 -105254.130031 58.579600 FIRE: 4 12:29:24 -105245.910030 58.704986 FIRE: 5 12:29:24 -105251.773147 224.089672 FIRE: 6 12:29:24 -105255.062619 48.012630 FIRE: 7 12:29:24 -105255.849359 78.995584 FIRE: 8 12:29:24 -105257.066240 58.425359 FIRE: 9 12:29:24 -105258.938945 54.481766 FIRE: 10 12:29:24 -105260.239700 795.865177 FIRE: 11 12:29:24 -105258.546119 195.750498 FIRE: 12 12:29:24 -105258.864164 45.725010 FIRE: 13 12:29:24 -105259.282369 45.096114 FIRE: 14 12:29:24 -105259.836301 43.855380 FIRE: 15 12:29:24 -105260.477087 143.272640 FIRE: 16 12:29:24 -105260.359582 23396.919352 FIRE: 17 12:29:24 -105257.623955 45.160842 FIRE: 18 12:29:24 -105257.635607 45.145875 FIRE: 19 12:29:24 -105257.658756 45.115947 FIRE: 20 12:29:24 -105257.693090 45.071058 FIRE: 21 12:29:24 -105257.738164 45.011200 FIRE: 22 12:29:24 -105257.793446 44.936361 FIRE: 23 12:29:24 -105257.858338 44.846532 FIRE: 24 12:29:24 -105257.932106 44.741560 FIRE: 25 12:29:24 -105258.021640 44.607786 FIRE: 26 12:29:24 -105258.114485 44.438093 FIRE: 27 12:29:24 -105257.931167 7184.634399 FIRE: 28 12:29:24 -105258.101941 78.559985 FIRE: 29 12:29:24 -105258.103752 72.095931 FIRE: 30 12:29:24 -105258.107134 61.175113 FIRE: 31 12:29:24 -105258.111754 48.531664 FIRE: 32 12:29:24 -105258.117342 44.556739 FIRE: 33 12:29:24 -105258.123749 44.534280 FIRE: 34 12:29:24 -105258.130939 44.506684 FIRE: 35 12:29:24 -105258.138938 44.473663 FIRE: 36 12:29:24 -105258.148789 44.430437 FIRE: 37 12:29:24 -105258.160968 44.373934 FIRE: 38 12:29:24 -105258.176069 44.299894 FIRE: 39 12:29:24 -105258.194814 44.202192 FIRE: 40 12:29:24 -105258.218072 44.071631 FIRE: 41 12:29:24 -105258.246878 44.010195 FIRE: 42 12:29:24 -105258.282455 43.954152 FIRE: 43 12:29:24 -105258.326231 43.885186 FIRE: 44 12:29:24 -105258.379838 43.800486 FIRE: 45 12:29:24 -105258.445062 43.696592 FIRE: 46 12:29:24 -105258.523666 43.569284 FIRE: 47 12:29:24 -105258.616696 43.415400 FIRE: 48 12:29:24 -105258.719039 43.227825 FIRE: 49 12:29:24 -105258.692795 2293.950237 FIRE: 50 12:29:24 -105258.733329 45.126650 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7685.395343 Iterations: 261 Function evaluations: 510 Current VFE: -7685.39534321017 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.408339487418 Current Relaxation Volume: -11.840420958513164 Current Cell: [[ 6.01433407 0. 0. ] [-2.98943986 5.16667015 0. ] [-0.37843922 -1.30621525 18.90348269]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax FIRE: 0 12:29:35 -105258.913912 45.567468 FIRE: 1 12:29:35 -105250.877459 71.687006 FIRE: 2 12:29:35 -105243.780394 61.247816 FIRE: 3 12:29:35 -105228.061048 69.006291 FIRE: 4 12:29:35 -105264.493378 4264.924271 FIRE: 5 12:29:35 -105250.624779 95.646343 FIRE: 6 12:29:35 -105252.019927 92.707015 FIRE: 7 12:29:35 -105253.188899 19088.313852 FIRE: 8 12:29:35 -105235.724654 89.442449 FIRE: 9 12:29:35 -105235.834932 89.266375 FIRE: 10 12:29:35 -105236.053902 88.914701 FIRE: 11 12:29:35 -105236.377535 88.388364 FIRE: 12 12:29:35 -105236.795252 87.688535 FIRE: 13 12:29:35 -105237.191469 429.027371 FIRE: 14 12:29:35 -105237.282084 86.774024 FIRE: 15 12:29:35 -105237.320293 86.679145 FIRE: 16 12:29:35 -105237.378568 86.535650 FIRE: 17 12:29:35 -105237.462295 86.347537 FIRE: 18 12:29:35 -105237.572195 86.117389 FIRE: 19 12:29:35 -105237.708035 85.846815 FIRE: 20 12:29:35 -105237.869269 85.536820 FIRE: 21 12:29:35 -105238.076297 85.148626 FIRE: 22 12:29:35 -105238.338197 84.664716 FIRE: 23 12:29:35 -105238.664554 84.063562 FIRE: 24 12:29:35 -105239.063078 83.319076 FIRE: 25 12:29:35 -105239.490582 339.983628 FIRE: 26 12:29:35 -105240.053454 81.333296 FIRE: 27 12:29:35 -105240.681373 79.968496 FIRE: 28 12:29:35 -105241.454631 79.068513 FIRE: 29 12:29:35 -105242.412694 78.451547 FIRE: 30 12:29:35 -105243.579136 77.687967 FIRE: 31 12:29:36 -105244.927810 321.525702 FIRE: 32 12:29:36 -105246.340234 75.337217 FIRE: 33 12:29:36 -105247.922247 74.464620 FIRE: 34 12:29:36 -105249.832505 71.899227 FIRE: 35 12:29:36 -105252.027792 104.564114 FIRE: 36 12:29:36 -105254.424182 66.507780 FIRE: 37 12:29:36 -105256.808332 63.527241 FIRE: 38 12:29:36 -105259.511931 58.192210 FIRE: 39 12:29:36 -105262.190947 52.489348 FIRE: 40 12:29:36 -105264.218825 7044.473405 FIRE: 41 12:29:36 -105260.260343 56.649797 FIRE: 42 12:29:36 -105260.288863 56.606876 FIRE: 43 12:29:36 -105260.345053 56.520986 FIRE: 44 12:29:36 -105260.428845 56.392120 FIRE: 45 12:29:36 -105260.540218 56.220307 FIRE: 46 12:29:36 -105260.678511 56.005503 FIRE: 47 12:29:36 -105260.842781 55.747585 FIRE: 48 12:29:36 -105261.032631 55.446544 FIRE: 49 12:29:36 -105261.271155 55.063173 FIRE: 50 12:29:36 -105261.564240 54.577897 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7688.171928 Iterations: 298 Function evaluations: 565 Current VFE: -7688.17192773633 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.4414621239163 Current Relaxation Volume: -11.873543595011483 Current Cell: [[ 6.01390198 0. 0. ] [-2.98666349 5.16912342 0. ] [-0.38864007 -1.34049931 18.89693414]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax FIRE: 0 12:29:48 -105261.690497 54.849007 FIRE: 1 12:29:48 -105252.765852 1113.040357 FIRE: 2 12:29:48 -105235.919294 4305.102302 FIRE: 3 12:29:48 -105218.942380 111.710405 FIRE: 4 12:29:48 -105230.477034 2898.440029 FIRE: 5 12:29:48 -105217.851392 102.046189 FIRE: 6 12:29:48 -105221.255599 99.272159 FIRE: 7 12:29:48 -105227.199321 109.149718 FIRE: 8 12:29:48 -105235.099298 85.336361 FIRE: 9 12:29:48 -105244.284785 74.279456 FIRE: 10 12:29:48 -105252.781535 3451.192859 FIRE: 11 12:29:48 -105242.646277 92.809112 FIRE: 12 12:29:48 -105243.142980 92.086875 FIRE: 13 12:29:48 -105244.075906 90.648520 FIRE: 14 12:29:48 -105245.457721 88.509000 FIRE: 15 12:29:48 -105247.247300 85.628338 FIRE: 16 12:29:48 -105249.256422 82.266772 FIRE: 17 12:29:48 -105251.074020 268.684372 FIRE: 18 12:29:48 -105252.641728 494.759919 FIRE: 19 12:29:48 -105254.295490 363.697097 FIRE: 20 12:29:48 -105255.914390 63.917126 FIRE: 21 12:29:48 -105257.697330 57.337776 FIRE: 22 12:29:48 -105259.832294 49.295749 FIRE: 23 12:29:48 -105261.946894 146.345980 FIRE: 24 12:29:48 -105263.550031 46.863942 FIRE: 25 12:29:48 -105264.780284 47.544207 FIRE: 26 12:29:48 -105265.626225 46.674506 FIRE: 27 12:29:48 -105265.827656 46.437828 FIRE: 28 12:29:48 -105266.210241 45.937226 FIRE: 29 12:29:48 -105266.700290 53.678251 FIRE: 30 12:29:48 -105267.185641 46.473674 FIRE: 31 12:29:48 -105267.564481 43.524965 FIRE: 32 12:29:48 -105267.957462 45.350586 FIRE: 33 12:29:48 -105268.491981 45.773709 FIRE: 34 12:29:48 -105269.189882 46.273752 FIRE: 35 12:29:48 -105269.720200 363.120731 FIRE: 36 12:29:48 -105269.916506 43.594664 FIRE: 37 12:29:48 -105269.925307 43.473550 FIRE: 38 12:29:48 -105269.942391 43.203368 FIRE: 39 12:29:48 -105269.966567 42.710521 FIRE: 40 12:29:48 -105269.995764 41.802009 FIRE: 41 12:29:48 -105270.027649 39.916795 FIRE: 42 12:29:48 -105270.063066 35.420015 FIRE: 43 12:29:48 -105270.102510 26.540815 FIRE: 44 12:29:48 -105269.969488 3028.872793 FIRE: 45 12:29:48 -105270.091505 40.837501 FIRE: 46 12:29:48 -105270.091953 40.811558 FIRE: 47 12:29:48 -105270.092848 40.759000 FIRE: 48 12:29:48 -105270.094189 40.678442 FIRE: 49 12:29:48 -105270.095971 40.567700 FIRE: 50 12:29:48 -105270.098191 40.423655 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7696.765880 Iterations: 266 Function evaluations: 529 Current VFE: -7696.765880091261 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.4950355564167 Current Relaxation Volume: -11.92711702751194 Current Cell: [[ 6.01401339 0. 0. ] [-2.98476516 5.17133541 0. ] [-0.40790599 -1.36837612 18.89022381]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax FIRE: 0 12:29:59 -105270.284449 40.972996 FIRE: 1 12:29:59 -105248.062733 441.197712 FIRE: 2 12:29:59 -105242.206617 1550.279265 FIRE: 3 12:29:59 -105229.661015 52267.552174 FIRE: 4 12:29:59 -105211.241633 115.458980 FIRE: 5 12:30:00 -105224.392097 104.073027 FIRE: 6 12:30:00 -105244.549654 305.994560 FIRE: 7 12:30:00 -105255.751055 51.070297 FIRE: 8 12:30:00 -105254.168250 65.629474 FIRE: 9 12:30:00 -105255.812744 63.560459 FIRE: 10 12:30:00 -105258.442707 279.794094 FIRE: 11 12:30:00 -105260.701866 55.273877 FIRE: 12 12:30:00 -105263.461327 650.859916 FIRE: 13 12:30:00 -105264.099518 561.464099 FIRE: 14 12:30:00 -105264.029205 45.207299 FIRE: 15 12:30:00 -105264.086779 45.096930 FIRE: 16 12:30:00 -105264.198899 44.846730 FIRE: 17 12:30:00 -105264.365116 44.361140 FIRE: 18 12:30:00 -105264.584035 43.293704 FIRE: 19 12:30:00 -105264.850881 39.639629 FIRE: 20 12:30:00 -105265.144097 39.153024 FIRE: 21 12:30:00 -105265.444324 43.602970 FIRE: 22 12:30:00 -105265.781575 39.596164 FIRE: 23 12:30:00 -105266.195612 42.776002 FIRE: 24 12:30:00 -105266.551354 1935.348021 FIRE: 25 12:30:00 -105266.584843 43.000320 FIRE: 26 12:30:00 -105266.589402 42.953744 FIRE: 27 12:30:00 -105266.598505 42.857270 FIRE: 28 12:30:00 -105266.612123 42.703660 FIRE: 29 12:30:00 -105266.630216 42.480360 FIRE: 30 12:30:00 -105266.652728 42.166832 FIRE: 31 12:30:00 -105266.679590 41.729528 FIRE: 32 12:30:00 -105266.710714 41.112195 FIRE: 33 12:30:00 -105266.749970 40.097802 FIRE: 34 12:30:00 -105266.798944 38.251780 FIRE: 35 12:30:00 -105266.859223 35.309138 FIRE: 36 12:30:00 -105266.931949 35.143251 FIRE: 37 12:30:00 -105267.009165 49.019296 FIRE: 38 12:30:00 -105267.022168 1116.404842 FIRE: 39 12:30:00 -105267.107757 34.684618 FIRE: 40 12:30:00 -105267.107339 34.664653 FIRE: 41 12:30:00 -105267.108062 34.662927 FIRE: 42 12:30:00 -105267.109506 34.659476 FIRE: 43 12:30:00 -105267.111670 34.654300 FIRE: 44 12:30:00 -105267.114549 34.647401 FIRE: 45 12:30:00 -105267.118137 34.638779 FIRE: 46 12:30:00 -105267.122428 34.628435 FIRE: 47 12:30:00 -105267.127412 34.616371 FIRE: 48 12:30:00 -105267.133719 34.601018 FIRE: 49 12:30:00 -105267.141631 34.581615 FIRE: 50 12:30:00 -105267.151473 34.557228 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7693.721592 Iterations: 312 Function evaluations: 590 Current VFE: -7693.721591786671 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.4547992240854 Current Relaxation Volume: -11.886880695180594 Current Cell: [[ 6.0150994 0. 0. ] [-2.98669369 5.17337859 0. ] [-0.43829316 -1.39063548 18.87806106]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax FIRE: 0 12:30:13 -105267.240161 34.515738 FIRE: 1 12:30:13 -105257.085518 165.319429 FIRE: 2 12:30:13 -105254.270375 72.625312 FIRE: 3 12:30:13 -105260.211806 144.068294 FIRE: 4 12:30:13 -105267.111424 50.449104 FIRE: 5 12:30:13 -105266.036715 4590.967735 FIRE: 6 12:30:13 -105251.876374 104.198066 FIRE: 7 12:30:13 -105252.407242 103.394536 FIRE: 8 12:30:13 -105253.446189 101.292817 FIRE: 9 12:30:13 -105254.881358 99.156235 FIRE: 10 12:30:13 -105256.470535 1171.572362 FIRE: 11 12:30:13 -105257.052457 378.499102 FIRE: 12 12:30:13 -105257.239174 91.547513 FIRE: 13 12:30:13 -105257.412459 91.202893 FIRE: 14 12:30:13 -105257.681457 90.667462 FIRE: 15 12:30:13 -105258.036850 89.952254 FIRE: 16 12:30:13 -105258.390765 701.160013 FIRE: 17 12:30:13 -105258.466493 89.023227 FIRE: 18 12:30:13 -105258.493731 88.924876 FIRE: 19 12:30:13 -105258.544988 88.775450 FIRE: 20 12:30:13 -105258.620009 88.579988 FIRE: 21 12:30:13 -105258.717353 88.341730 FIRE: 22 12:30:13 -105258.835682 88.062746 FIRE: 23 12:30:13 -105258.973702 87.744363 FIRE: 24 12:30:13 -105259.147523 87.347371 FIRE: 25 12:30:13 -105259.360128 86.854525 FIRE: 26 12:30:13 -105259.584684 340.600331 FIRE: 27 12:30:13 -105259.915857 85.534421 FIRE: 28 12:30:13 -105260.272341 84.653990 FIRE: 29 12:30:13 -105260.714881 83.569513 FIRE: 30 12:30:13 -105261.257265 82.241874 FIRE: 31 12:30:13 -105261.838958 607.081620 FIRE: 32 12:30:13 -105261.906138 80.580317 FIRE: 33 12:30:13 -105261.910484 80.570326 FIRE: 34 12:30:13 -105261.919164 80.550344 FIRE: 35 12:30:13 -105261.932159 80.520373 FIRE: 36 12:30:13 -105261.949435 80.480411 FIRE: 37 12:30:13 -105261.970947 80.430456 FIRE: 38 12:30:13 -105261.996636 80.370504 FIRE: 39 12:30:13 -105262.026425 80.300548 FIRE: 40 12:30:13 -105262.064044 80.211480 FIRE: 41 12:30:13 -105262.111105 80.098833 FIRE: 42 12:30:13 -105262.169456 79.957153 FIRE: 43 12:30:13 -105262.241269 79.779822 FIRE: 44 12:30:13 -105262.329482 79.558919 FIRE: 45 12:30:13 -105262.437884 79.285105 FIRE: 46 12:30:13 -105262.567684 78.946659 FIRE: 47 12:30:13 -105262.710587 133.374129 FIRE: 48 12:30:13 -105262.904524 78.034158 FIRE: 49 12:30:13 -105263.129317 77.443156 FIRE: 50 12:30:13 -105263.393969 76.472987 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7690.070724 Iterations: 305 Function evaluations: 570 Current VFE: -7690.070723744284 Energy of Supercell: -97965.38008959223 Unrelaxed Cell Volume: 575.5679185289048 Current Relaxed Cell Volume: 587.4464978275911 Current Relaxation Volume: -11.878579298686304 Current Cell: [[ 6.01060532 0. 0. ] [-2.97923672 5.17876805 0. ] [-0.38658084 -1.35667384 18.87224856]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax FIRE: 0 12:30:25 -105263.589293 75.028840 FIRE: 1 12:30:25 -105261.116560 463.475889 FIRE: 2 12:30:25 -105246.753554 434.225030 FIRE: 3 12:30:25 -105239.412357 186.215535 FIRE: 4 12:30:25 -105246.628365 1465.189016 FIRE: 5 12:30:25 -105232.292134 97.976117 FIRE: 6 12:30:25 -105235.099280 329.365437 FIRE: 7 12:30:25 -105237.479967 134308.300179 FIRE: 8 12:30:25 -105227.002978 88.241704 FIRE: 9 12:30:25 -105227.190636 88.094357 FIRE: 10 12:30:25 -105227.559517 87.791484 FIRE: 11 12:30:26 -105228.104137 87.317066 FIRE: 12 12:30:26 -105228.807352 86.678042 FIRE: 13 12:30:26 -105229.638688 201.240814 FIRE: 14 12:30:26 -105230.643825 84.970828 FIRE: 15 12:30:26 -105231.747296 83.895224 FIRE: 16 12:30:26 -105233.084935 83.120168 FIRE: 17 12:30:26 -105234.718245 81.583548 FIRE: 18 12:30:26 -105236.741875 79.705035 FIRE: 19 12:30:26 -105239.154260 272.473864 FIRE: 20 12:30:26 -105241.867812 74.052506 FIRE: 21 12:30:26 -105244.938404 882.406963 FIRE: 22 12:30:26 -105247.368893 85.676941 FIRE: 23 12:30:26 -105249.943454 98.009848 FIRE: 24 12:30:26 -105252.780951 208.025664 FIRE: 25 12:30:26 -105255.730974 145.486115 FIRE: 26 12:30:26 -105258.835374 62.235130 FIRE: 27 12:30:26 -105262.077946 63.093029 FIRE: 28 12:30:26 -105264.379483 124.006737 FIRE: 29 12:30:26 -105265.103835 60.882550 FIRE: 30 12:30:26 -105265.318413 60.668132 FIRE: 31 12:30:26 -105265.742013 60.239346 FIRE: 32 12:30:26 -105266.362478 59.595719 FIRE: 33 12:30:26 -105267.135396 58.735798 FIRE: 34 12:30:26 -105267.781032 57.648071 FIRE: 35 12:30:26 -105268.447089 56.345239 FIRE: 36 12:30:26 -105269.272649 54.826706 FIRE: 37 12:30:26 -105270.304611 214.986276 FIRE: 38 12:30:26 -105271.402213 381.881840 FIRE: 39 12:30:26 -105272.062349 1833.874360 FIRE: 40 12:30:26 -105271.096163 35.034088 FIRE: 41 12:30:26 -105271.179309 33.460526 FIRE: 42 12:30:26 -105271.315477 68.635324 FIRE: 43 12:30:26 -105271.496155 32.836720 FIRE: 44 12:30:26 -105271.529455 734.571841 FIRE: 45 12:30:26 -105271.123770 5908.693695 FIRE: 46 12:30:26 -105270.955917 35.994878 FIRE: 47 12:30:26 -105270.960121 35.989759 FIRE: 48 12:30:26 -105270.968504 35.979519 FIRE: 49 12:30:26 -105270.981020 35.964149 FIRE: 50 12:30:26 -105270.997609 35.943636 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -7697.804373 Iterations: 300 Function evaluations: 579 Loops Limit Exceeded. Structure Unstable.