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_000 [1.161896470208942, 3.973649674817926] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[ 5.80948235 0. 0. ] [-2.90474118 5.0311593 0. ] [ 0. 0. 19.86824837]] Unrelaxed Cell Vector: [5.809482351044711, -2.9047411755223553, 5.031159298842065, 0.0, 0.0, 19.86824837408963] Unrelaxed Cell Energy: -101827.59015274291 Energy of Unrelaxed Cell With Vacancy: -101827.59015274291 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:13 -101030.869760* 114.2593 FIRE: 1 13:27:13 -101197.734970* 51.3855 FIRE: 2 13:27:13 -101221.221172* 26.3547 FIRE: 3 13:27:13 -101203.575866* 42.9378 FIRE: 4 13:27:13 -101222.760092* 26.9434 FIRE: 5 13:27:13 -101232.089367* 12.9016 FIRE: 6 13:27:13 -101232.156104* 12.0271 FIRE: 7 13:27:13 -101232.770934* 11.0915 FIRE: 8 13:27:13 -101233.667095* 10.9450 FIRE: 9 13:27:13 -101234.372706* 10.7136 FIRE: 10 13:27:13 -101234.570303* 10.3643 FIRE: 11 13:27:13 -101234.583019* 10.3445 FIRE: 12 13:27:14 -101234.607725* 10.3049 FIRE: 13 13:27:14 -101234.643071* 10.2458 FIRE: 14 13:27:14 -101234.687295* 10.1672 FIRE: 15 13:27:14 -101234.738499* 10.0694 FIRE: 16 13:27:14 -101234.794964* 9.9526 FIRE: 17 13:27:14 -101234.855443* 9.8171 FIRE: 18 13:27:14 -101234.926291* 9.6465 FIRE: 19 13:27:14 -101235.009451* 9.4344 FIRE: 20 13:27:14 -101235.108255* 9.1743 FIRE: 21 13:27:14 -101235.227370* 8.8540 FIRE: 22 13:27:14 -101235.372026* 8.5434 FIRE: 23 13:27:14 -101235.546780* 8.2819 FIRE: 24 13:27:14 -101235.751476* 7.9776 FIRE: 25 13:27:14 -101235.982125* 7.6292 FIRE: 26 13:27:14 -101236.237559* 7.2361 FIRE: 27 13:27:14 -101236.525474* 6.8031 FIRE: 28 13:27:14 -101236.853661* 6.3406 FIRE: 29 13:27:14 -101237.211386* 5.8631 FIRE: 30 13:27:14 -101237.578243* 5.3887 FIRE: 31 13:27:14 -101237.974125* 4.9466 FIRE: 32 13:27:14 -101238.412178* 4.5472 FIRE: 33 13:27:14 -101238.866692* 4.1980 FIRE: 34 13:27:14 -101239.311182* 3.9052 FIRE: 35 13:27:14 -101239.744204* 2.9952 FIRE: 36 13:27:14 -101240.231353* 3.5237 FIRE: 37 13:27:14 -101240.741837* 3.1184 FIRE: 38 13:27:14 -101241.275163* 2.7041 FIRE: 39 13:27:14 -101241.862575* 3.2244 FIRE: 40 13:27:14 -101242.570252* 2.3012 FIRE: 41 13:27:14 -101243.136988* 4.6393 FIRE: 42 13:27:14 -101243.474860* 3.1793 FIRE: 43 13:27:14 -101243.334663* 3.8148 FIRE: 44 13:27:14 -101243.430149* 3.5279 FIRE: 45 13:27:14 -101243.546208* 3.5032 FIRE: 46 13:27:14 -101243.598890* 3.4674 FIRE: 47 13:27:14 -101243.583733* 3.4319 FIRE: 48 13:27:14 -101243.591496* 3.4346 FIRE: 49 13:27:14 -101243.605691* 3.4402 FIRE: 50 13:27:14 -101243.623972* 3.4491 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 5.392302 Iterations: 257 Function evaluations: 517 Current VFE: 5.392302048072452 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 578.3496051932553 Current Relaxation Volume: 2.3681245180197266 Current Cell: [[ 5.80020959e+00 0.00000000e+00 0.00000000e+00] [-2.90010479e+00 5.02312953e+00 0.00000000e+00] [ 8.03234160e-05 6.75275192e-05 1.98505425e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:25 -101414.887490* 3.0076 FIRE: 1 13:27:25 -101386.585365* 48.7360 FIRE: 2 13:27:25 -101402.435572* 31.5113 FIRE: 3 13:27:25 -101386.985211* 51.2563 FIRE: 4 13:27:25 -101412.095437* 18.3912 FIRE: 5 13:27:25 -101407.555161* 25.7361 FIRE: 6 13:27:25 -101409.997797* 21.5758 FIRE: 7 13:27:25 -101413.351696* 13.9071 FIRE: 8 13:27:25 -101415.513365* 4.0555 FIRE: 9 13:27:25 -101415.166232* 7.8305 FIRE: 10 13:27:26 -101415.216405* 7.5447 FIRE: 11 13:27:26 -101415.308655* 6.9851 FIRE: 12 13:27:26 -101415.428152* 6.1750 FIRE: 13 13:27:26 -101415.555843* 5.1486 FIRE: 14 13:27:26 -101415.671692* 3.9494 FIRE: 15 13:27:26 -101415.758240* 2.6302 FIRE: 16 13:27:26 -101415.804348* 2.6302 FIRE: 17 13:27:26 -101415.809410* 2.7017 FIRE: 18 13:27:26 -101415.810311* 2.6973 FIRE: 19 13:27:26 -101415.812089* 2.6885 FIRE: 20 13:27:26 -101415.814700* 2.6756 FIRE: 21 13:27:26 -101415.818078* 2.6587 FIRE: 22 13:27:26 -101415.822142* 2.6381 FIRE: 23 13:27:26 -101415.826801* 2.6142 FIRE: 24 13:27:26 -101415.831956* 2.5874 FIRE: 25 13:27:26 -101415.838118* 2.5548 FIRE: 26 13:27:26 -101415.845343* 2.5154 FIRE: 27 13:27:26 -101415.853662* 2.4696 FIRE: 28 13:27:26 -101415.863106* 2.4187 FIRE: 29 13:27:26 -101415.873760* 2.3641 FIRE: 30 13:27:26 -101415.885851* 2.3086 FIRE: 31 13:27:26 -101415.899863* 2.2554 FIRE: 32 13:27:26 -101415.916596* 2.2009 FIRE: 33 13:27:26 -101415.937049* 2.1293 FIRE: 34 13:27:26 -101415.962114* 2.1043 FIRE: 35 13:27:26 -101415.992187* 2.1171 FIRE: 36 13:27:26 -101416.026899* 2.1305 FIRE: 37 13:27:26 -101416.065366* 2.1459 FIRE: 38 13:27:26 -101416.107495* 2.1656 FIRE: 39 13:27:26 -101416.155531* 2.1933 FIRE: 40 13:27:26 -101416.212455* 2.2237 FIRE: 41 13:27:26 -101416.278711* 2.3077 FIRE: 42 13:27:26 -101416.354936* 2.4544 FIRE: 43 13:27:26 -101416.449500* 2.8237 FIRE: 44 13:27:26 -101416.575465* 3.1950 FIRE: 45 13:27:26 -101416.740702* 3.6411 FIRE: 46 13:27:26 -101416.975076* 4.2069 FIRE: 47 13:27:26 -101417.304282* 4.8946 FIRE: 48 13:27:26 -101417.781280* 5.7666 FIRE: 49 13:27:26 -101418.487607* 6.8170 FIRE: 50 13:27:26 -101419.560254* 8.2576 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.702786 Iterations: 195 Function evaluations: 419 Current VFE: 0.7027863289113156 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 578.3259180229497 Current Relaxation Volume: 2.3918116883253333 Current Cell: [[ 5.80130389e+00 0.00000000e+00 0.00000000e+00] [-2.90065253e+00 5.02407740e+00 0.00000000e+00] [ 8.22767133e-05 5.99266738e-05 1.98422409e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:35 -101419.577006* 8.3063 FIRE: 1 13:27:35 -101424.878834* 11.9109 FIRE: 2 13:27:35 -101391.120260* 51.0531 FIRE: 3 13:27:35 -101421.626429* 25.1577 FIRE: 4 13:27:35 -101404.459400* 42.8563 FIRE: 5 13:27:35 -101429.504499* 14.6382 FIRE: 6 13:27:35 -101423.731829* 24.6860 FIRE: 7 13:27:35 -101426.670453* 20.6313 FIRE: 8 13:27:35 -101430.675020* 14.1680 FIRE: 9 13:27:35 -101433.240428* 12.6553 FIRE: 10 13:27:35 -101432.996847* 11.0510 FIRE: 11 13:27:35 -101433.078241* 11.0978 FIRE: 12 13:27:35 -101433.230599* 11.1895 FIRE: 13 13:27:35 -101433.434849* 11.3219 FIRE: 14 13:27:35 -101433.666564* 11.4888 FIRE: 15 13:27:35 -101433.900739* 11.6818 FIRE: 16 13:27:35 -101434.118336* 11.8904 FIRE: 17 13:27:35 -101434.308229* 12.1003 FIRE: 18 13:27:35 -101434.488392* 12.3125 FIRE: 19 13:27:35 -101434.675992* 12.5010 FIRE: 20 13:27:35 -101434.909071* 12.6348 FIRE: 21 13:27:35 -101435.241898* 12.6815 FIRE: 22 13:27:35 -101435.721718* 12.7915 FIRE: 23 13:27:35 -101436.364879* 13.1159 FIRE: 24 13:27:35 -101437.137798* 13.4827 FIRE: 25 13:27:35 -101438.002436* 13.9231 FIRE: 26 13:27:35 -101439.009411* 14.4882 FIRE: 27 13:27:35 -101440.321902* 15.2270 FIRE: 28 13:27:35 -101442.051923* 16.1790 FIRE: 29 13:27:35 -101444.135173* 17.3464 FIRE: 30 13:27:35 -101446.631109* 18.6636 FIRE: 31 13:27:35 -101449.837713* 20.0141 FIRE: 32 13:27:35 -101453.746894* 20.8469 FIRE: 33 13:27:35 -101458.435247* 21.6930 FIRE: 34 13:27:35 -101464.186571* 22.2012 FIRE: 35 13:27:35 -101470.956929* 21.1088 FIRE: 36 13:27:35 -101478.689857* 16.8715 FIRE: 37 13:27:36 -101486.449489* 11.0423 FIRE: 38 13:27:36 -101491.797576* 9.4921 FIRE: 39 13:27:36 -101494.737587* 14.1325 FIRE: 40 13:27:36 -101498.745212* 16.0345 FIRE: 41 13:27:36 -101505.758799* 15.8188 FIRE: 42 13:27:36 -101514.671960* 14.7482 FIRE: 43 13:27:36 -101524.597647* 14.0914 FIRE: 44 13:27:36 -101536.223928* 17.5001 FIRE: 45 13:27:36 -101549.960528* 20.9072 FIRE: 46 13:27:36 -101565.560315* 23.6657 FIRE: 47 13:27:36 -101582.516503* 25.5085 FIRE: 48 13:27:36 -101600.545352* 26.0410 FIRE: 49 13:27:36 -101619.317909* 25.3138 FIRE: 50 13:27:36 -101638.328317* 23.0958 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -246.731678 Iterations: 261 Function evaluations: 526 Current VFE: -246.73167765849212 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 578.9314358490475 Current Relaxation Volume: 1.7862938622275806 Current Cell: [[ 5.81596646e+00 0.00000000e+00 0.00000000e+00] [-2.90797895e+00 5.03679003e+00 0.00000000e+00] [ 7.30985119e-05 6.72374126e-05 1.97629327e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:49 -101667.011470* 29.2651 FIRE: 1 13:27:49 -101692.051001* 29.7138 FIRE: 2 13:27:49 -101713.927470* 26.0697 FIRE: 3 13:27:49 -101735.891513* 22.7966 FIRE: 4 13:27:49 -101756.050054* 19.2691 FIRE: 5 13:27:49 -101770.033437* 22.0101 FIRE: 6 13:27:49 -101781.627014* 24.8794 FIRE: 7 13:27:49 -101789.544908* 29.0763 FIRE: 8 13:27:49 -101798.188489* 34.0350 FIRE: 9 13:27:49 -101812.195565* 38.4679 FIRE: 10 13:27:49 -101829.880962* 39.4381 FIRE: 11 13:27:49 -101849.106149* 32.5508 FIRE: 12 13:27:49 -101865.230058* 17.2034 FIRE: 13 13:27:49 -101877.926838* 14.8599 FIRE: 14 13:27:49 -101889.107417* 12.1000 FIRE: 15 13:27:49 -101899.075421* 12.8277 FIRE: 16 13:27:49 -101910.104586* 14.7427 FIRE: 17 13:27:49 -101923.026447* 18.4803 FIRE: 18 13:27:49 -101938.031106* 21.7395 FIRE: 19 13:27:49 -101955.031099* 23.3158 FIRE: 20 13:27:49 -101972.888042* 24.7841 FIRE: 21 13:27:49 -101990.438601* 26.0233 FIRE: 22 13:27:49 -102007.221787* 25.3472 FIRE: 23 13:27:49 -102023.163427* 24.6003 FIRE: 24 13:27:49 -102038.568750* 20.4887 FIRE: 25 13:27:49 -102053.396173* 16.3359 FIRE: 26 13:27:49 -102067.765514* 14.1236 FIRE: 27 13:27:49 -102082.105221* 14.5584 FIRE: 28 13:27:49 -102096.596604* 14.3033 FIRE: 29 13:27:49 -102110.782089* 12.1945 FIRE: 30 13:27:49 -102123.537771* 11.2633 FIRE: 31 13:27:49 -102134.913424* 12.5972 FIRE: 32 13:27:49 -102145.150766* 12.8528 FIRE: 33 13:27:49 -102155.406230* 14.6893 FIRE: 34 13:27:49 -102166.715627* 15.0791 FIRE: 35 13:27:49 -102179.442338* 14.9701 FIRE: 36 13:27:49 -102193.277874* 17.4596 FIRE: 37 13:27:49 -102207.883571* 19.8291 FIRE: 38 13:27:49 -102222.960508* 22.0645 FIRE: 39 13:27:49 -102238.714804* 23.9899 FIRE: 40 13:27:49 -102255.198381* 25.4799 FIRE: 41 13:27:49 -102272.441968* 26.3118 FIRE: 42 13:27:49 -102290.319110* 27.7119 FIRE: 43 13:27:49 -102309.024395* 28.2534 FIRE: 44 13:27:49 -102328.642747* 30.1723 FIRE: 45 13:27:49 -102349.596824* 34.0224 FIRE: 46 13:27:50 -102372.222427* 38.1744 FIRE: 47 13:27:50 -102396.343486* 41.8156 FIRE: 48 13:27:50 -102421.744502* 45.9178 FIRE: 49 13:27:50 -102448.174382* 47.9227 FIRE: 50 13:27:50 -102475.089528* 49.9426 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1205.938291 Iterations: 276 Function evaluations: 530 Current VFE: -1205.9382913346344 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 579.8186721610489 Current Relaxation Volume: 0.899057550226189 Current Cell: [[ 5.87416954e+00 0.00000000e+00 0.00000000e+00] [-2.91903177e+00 5.07383219e+00 0.00000000e+00] [ 7.65098841e-05 6.51175274e-05 1.94540318e+01]] ========== Loop: 4 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:06 -102626.218083* 54.7019 FIRE: 1 13:28:06 -102682.179501* 55.1587 FIRE: 2 13:28:06 -102724.971246* 53.8129 FIRE: 3 13:28:06 -102758.559584* 55.2114 FIRE: 4 13:28:06 -102788.171334* 70.2184 FIRE: 5 13:28:06 -102815.794150* 58.8948 FIRE: 6 13:28:06 -102845.519184* 60.1322 FIRE: 7 13:28:06 -102876.443284* 60.3389 FIRE: 8 13:28:06 -102905.474780* 58.5311 FIRE: 9 13:28:06 -102930.306865* 51.3695 FIRE: 10 13:28:06 -102951.237445* 39.8533 FIRE: 11 13:28:06 -102969.592735* 34.2856 FIRE: 12 13:28:06 -102985.788092* 31.6105 FIRE: 13 13:28:06 -103000.501121* 26.3919 FIRE: 14 13:28:06 -103014.157225* 22.3032 FIRE: 15 13:28:06 -103027.446197* 25.2237 FIRE: 16 13:28:06 -103040.547521* 26.4304 FIRE: 17 13:28:06 -103053.574081* 30.5065 FIRE: 18 13:28:06 -103066.770079* 34.1965 FIRE: 19 13:28:06 -103081.112447* 37.6958 FIRE: 20 13:28:06 -103097.333995* 41.5711 FIRE: 21 13:28:06 -103115.620647* 40.9493 FIRE: 22 13:28:06 -103135.654997* 42.2214 FIRE: 23 13:28:06 -103157.236289* 42.0234 FIRE: 24 13:28:06 -103180.045228* 40.4453 FIRE: 25 13:28:06 -103203.830444* 41.7863 FIRE: 26 13:28:06 -103228.283459* 41.3841 FIRE: 27 13:28:06 -103253.095898* 40.1536 FIRE: 28 13:28:06 -103278.033748* 38.0999 FIRE: 29 13:28:07 -103302.694840* 34.7359 FIRE: 30 13:28:07 -103326.539380* 31.3767 FIRE: 31 13:28:07 -103349.625803* 34.1530 FIRE: 32 13:28:07 -103372.416967* 38.1648 FIRE: 33 13:28:07 -103395.027922* 41.5117 FIRE: 34 13:28:07 -103417.554071* 43.8059 FIRE: 35 13:28:07 -103440.142663* 44.9408 FIRE: 36 13:28:07 -103462.732864* 43.9373 FIRE: 37 13:28:07 -103485.141068* 39.8833 FIRE: 38 13:28:07 -103507.324026* 33.4486 FIRE: 39 13:28:07 -103529.356969* 27.0618 FIRE: 40 13:28:07 -103551.239978* 28.9619 FIRE: 41 13:28:07 -103572.984971* 30.6220 FIRE: 42 13:28:07 -103594.879577* 32.6575 FIRE: 43 13:28:07 -103617.188075* 32.9903 FIRE: 44 13:28:07 -103640.302542* 32.2929 FIRE: 45 13:28:07 -103664.490228* 34.6101 FIRE: 46 13:28:07 -103689.833585* 38.7791 FIRE: 47 13:28:07 -103716.272295* 42.9219 FIRE: 48 13:28:07 -103743.709975* 47.7782 FIRE: 49 13:28:07 -103771.935767* 51.6827 FIRE: 50 13:28:07 -103800.647085* 54.7517 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2551.169817 Iterations: 283 Function evaluations: 552 Current VFE: -2551.1698171455064 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 581.0197974622528 Current Relaxation Volume: -0.3020677509776988 Current Cell: [[ 5.94041944e+00 0.00000000e+00 0.00000000e+00] [-2.87979461e+00 5.11523179e+00 0.00000000e+00] [ 7.33422171e-05 7.29077691e-05 1.91209076e+01]] ========== Loop: 5 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:25 -103971.449609* 65.5895 FIRE: 1 13:28:25 -104047.748004* 65.9307 FIRE: 2 13:28:25 -104105.074711* 65.2887 FIRE: 3 13:28:25 -104143.295415* 64.4235 FIRE: 4 13:28:25 -104170.814394* 61.6209 FIRE: 5 13:28:25 -104194.925538* 53.8531 FIRE: 6 13:28:25 -104221.547604* 45.0694 FIRE: 7 13:28:25 -104251.662983* 36.3781 FIRE: 8 13:28:25 -104282.284584* 35.2915 FIRE: 9 13:28:25 -104312.463442* 35.8400 FIRE: 10 13:28:25 -104340.509812* 37.5753 FIRE: 11 13:28:25 -104366.416726* 36.8198 FIRE: 12 13:28:25 -104390.522134* 36.2237 FIRE: 13 13:28:25 -104413.327013* 35.5242 FIRE: 14 13:28:25 -104436.123885* 34.2868 FIRE: 15 13:28:25 -104458.720072* 30.8845 FIRE: 16 13:28:25 -104480.743102* 32.3040 FIRE: 17 13:28:25 -104500.869138* 33.2057 FIRE: 18 13:28:25 -104519.469194* 37.1699 FIRE: 19 13:28:25 -104537.529209* 43.8524 FIRE: 20 13:28:25 -104556.148371* 52.2339 FIRE: 21 13:28:25 -104575.428466* 60.3128 FIRE: 22 13:28:25 -104595.443385* 66.5000 FIRE: 23 13:28:25 -104615.928750* 67.4773 FIRE: 24 13:28:26 -104636.692811* 60.0672 FIRE: 25 13:28:26 -104656.854931* 38.6003 FIRE: 26 13:28:26 -104675.802485* 43.6944 FIRE: 27 13:28:26 -104693.652881* 48.2686 FIRE: 28 13:28:26 -104711.064400* 51.5502 FIRE: 29 13:28:26 -104728.447302* 53.5849 FIRE: 30 13:28:26 -104746.206399* 52.8070 FIRE: 31 13:28:26 -104764.315581* 43.2219 FIRE: 32 13:28:26 -104781.451428* 39.7718 FIRE: 33 13:28:26 -104796.514886* 41.5061 FIRE: 34 13:28:26 -104809.410375* 39.2373 FIRE: 35 13:28:26 -104819.756915* 32.0479 FIRE: 36 13:28:26 -104827.238552* 20.2321 FIRE: 37 13:28:26 -104831.826473* 48.5468 FIRE: 38 13:28:26 -104835.112571* 35.6179 FIRE: 39 13:28:26 -104839.398588* 32.6889 FIRE: 40 13:28:26 -104845.385814* 26.6557 FIRE: 41 13:28:26 -104852.103729* 34.1516 FIRE: 42 13:28:26 -104859.830614* 36.6123 FIRE: 43 13:28:26 -104868.738516* 34.3729 FIRE: 44 13:28:26 -104877.928978* 37.1961 FIRE: 45 13:28:26 -104886.733406* 36.7813 FIRE: 46 13:28:26 -104895.532461* 30.0953 FIRE: 47 13:28:26 -104904.617752* 21.5277 FIRE: 48 13:28:26 -104913.131423* 20.4850 FIRE: 49 13:28:26 -104920.236855* 21.3383 FIRE: 50 13:28:26 -104926.303399* 25.9300 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3647.209021 Iterations: 256 Function evaluations: 520 Current VFE: -3647.209020730632 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 583.0046455511249 Current Relaxation Volume: -2.2869158398498257 Current Cell: [[ 5.97800063e+00 0.00000000e+00 0.00000000e+00] [-2.91024822e+00 5.12392437e+00 0.00000000e+00] [ 7.46336370e-05 7.17107825e-05 1.90332673e+01]] ========== Loop: 6 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:39 -105067.488813* 51.7088 FIRE: 1 13:28:39 -105133.953723* 30.4647 FIRE: 2 13:28:39 -105164.472233* 27.4492 FIRE: 3 13:28:39 -105164.642204* 29.2812 FIRE: 4 13:28:39 -105174.838699* 32.9390 FIRE: 5 13:28:39 -105179.609015* 827.3859 FIRE: 6 13:28:39 -105165.128171* 29552.2335 FIRE: 7 13:28:39 -105147.711603* 104.2106 FIRE: 8 13:28:39 -105149.818203* 102.0329 FIRE: 9 13:28:39 -105153.736608* 97.5682 FIRE: 10 13:28:39 -105158.961113* 90.7202 FIRE: 11 13:28:39 -105164.877737* 81.3715 FIRE: 12 13:28:39 -105170.898857* 69.5592 FIRE: 13 13:28:39 -105176.465799* 55.5595 FIRE: 14 13:28:39 -105181.034323* 39.6484 FIRE: 15 13:28:39 -105184.440182* 21.4034 FIRE: 16 13:28:39 -105185.631184* 23.8870 FIRE: 17 13:28:39 -105185.710647* 23.6604 FIRE: 18 13:28:39 -105185.864935* 23.2107 FIRE: 19 13:28:39 -105186.085664* 22.5483 FIRE: 20 13:28:39 -105186.362144* 21.6905 FIRE: 21 13:28:39 -105186.682303* 20.6529 FIRE: 22 13:28:39 -105187.030289* 22.4457 FIRE: 23 13:28:39 -105187.409280* 18.0997 FIRE: 24 13:28:39 -105187.843185* 22.7287 FIRE: 25 13:28:39 -105188.350931* 13.7205 FIRE: 26 13:28:39 -105188.900436* 10.1699 FIRE: 27 13:28:39 -105189.458619* 15.1317 FIRE: 28 13:28:39 -105190.130002* 18.1198 FIRE: 29 13:28:39 -105190.960649* 19.6062 FIRE: 30 13:28:39 -105191.973462* 19.6313 FIRE: 31 13:28:39 -105193.161612* 112.7380 FIRE: 32 13:28:40 -105194.375396* 14.9526 FIRE: 33 13:28:40 -105195.626682* 24.7600 FIRE: 34 13:28:40 -105197.289459* 22.1800 FIRE: 35 13:28:40 -105199.693457* 64.5757 FIRE: 36 13:28:40 -105202.422914* 25.2115 FIRE: 37 13:28:40 -105205.840270* 29.7344 FIRE: 38 13:28:40 -105210.319476* 35.5145 FIRE: 39 13:28:40 -105216.243635* 41.4504 FIRE: 40 13:28:40 -105223.992284* 44.3837 FIRE: 41 13:28:40 -105232.805636* 168.5376 FIRE: 42 13:28:40 -105233.336553* 64.8114 FIRE: 43 13:28:40 -105235.064863* 57.8348 FIRE: 44 13:28:40 -105237.628782* 44.8575 FIRE: 45 13:28:40 -105240.144127* 53.4819 FIRE: 46 13:28:40 -105241.743419* 326.1786 FIRE: 47 13:28:40 -105240.103404* 41.4979 FIRE: 48 13:28:40 -105240.333148* 40.5402 FIRE: 49 13:28:40 -105240.761508* 38.6179 FIRE: 50 13:28:40 -105241.334245* 35.7247 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3880.544843 Iterations: 261 Function evaluations: 518 Current VFE: -3880.5448429191165 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 584.317948788841 Current Relaxation Volume: -3.600219077565953 Current Cell: [[ 6.00346432e+00 0.00000000e+00 0.00000000e+00] [-2.94475741e+00 5.13183543e+00 0.00000000e+00] [ 7.86303148e-05 6.83536399e-05 1.89659487e+01]] ========== Loop: 7 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:57 -105300.824635* 53.2827 FIRE: 1 13:28:57 -105334.745004* 35.9532 FIRE: 2 13:28:57 -105335.529157* 57.0081 FIRE: 3 13:28:57 -105327.226625* 70.6159 FIRE: 4 13:28:57 -105302.085477* 7293.6267 FIRE: 5 13:28:57 -105299.901563* 117.5013 FIRE: 6 13:28:57 -105313.769993* 130.9898 FIRE: 7 13:28:57 -105329.906053* 293.6977 FIRE: 8 13:28:57 -105335.843475* 76.0047 FIRE: 9 13:28:57 -105336.064232* 75.4751 FIRE: 10 13:28:57 -105336.494124* 74.4228 FIRE: 11 13:28:57 -105337.107756* 72.8618 FIRE: 12 13:28:57 -105337.832912* 166.4244 FIRE: 13 13:28:57 -105338.644972* 68.7018 FIRE: 14 13:28:57 -105339.479876* 76.9239 FIRE: 15 13:28:57 -105340.320122* 324.4161 FIRE: 16 13:28:57 -105341.051258* 58.8173 FIRE: 17 13:28:57 -105341.719498* 161.1518 FIRE: 18 13:28:57 -105342.345798* 73.3850 FIRE: 19 13:28:57 -105342.970254* 153.9444 FIRE: 20 13:28:57 -105343.483817* 143.2289 FIRE: 21 13:28:57 -105343.936476* 38.1119 FIRE: 22 13:28:57 -105344.558609* 36.2591 FIRE: 23 13:28:57 -105345.352766* 170.1430 FIRE: 24 13:28:57 -105346.315103* 28.2702 FIRE: 25 13:28:57 -105347.405683* 26.1845 FIRE: 26 13:28:57 -105347.423340* 1203.2748 FIRE: 27 13:28:57 -105331.802252* 102.7761 FIRE: 28 13:28:57 -105332.578170* 101.1705 FIRE: 29 13:28:57 -105334.046112* 97.9563 FIRE: 30 13:28:57 -105335.923369* 1341.9894 FIRE: 31 13:28:57 -105336.139486* 1229.1813 FIRE: 32 13:28:57 -105333.147764* 933.7714 FIRE: 33 13:28:57 -105333.286724* 80.6344 FIRE: 34 13:28:57 -105333.327806* 80.5557 FIRE: 35 13:28:57 -105333.409726* 80.3985 FIRE: 36 13:28:57 -105333.531986* 80.1627 FIRE: 37 13:28:57 -105333.693861* 79.8484 FIRE: 38 13:28:57 -105333.894435* 79.4557 FIRE: 39 13:28:57 -105334.132622* 78.9836 FIRE: 40 13:28:57 -105334.407112* 78.4384 FIRE: 41 13:28:57 -105334.751546* 77.7315 FIRE: 42 13:28:57 -105335.179481* 76.7897 FIRE: 43 13:28:57 -105335.706026* 75.5429 FIRE: 44 13:28:57 -105336.349232* 74.0248 FIRE: 45 13:28:58 -105337.126064* 71.9585 FIRE: 46 13:28:58 -105338.049171* 69.6336 FIRE: 47 13:28:58 -105339.123390* 66.8313 FIRE: 48 13:28:58 -105340.330769* 63.2712 FIRE: 49 13:28:58 -105341.623247* 805.2809 FIRE: 50 13:28:58 -105342.892359* 53.9968 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3946.823664 Iterations: 652 Function evaluations: 1116 Current VFE: -3946.82366443763 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 585.1802359353122 Current Relaxation Volume: -4.462506224037156 Current Cell: [[ 6.01688055 0. 0. ] [-2.96208936 5.13701149 0. ] [-0.13096459 0.13915967 18.93248945]] ========== Loop: 8 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:25 -105367.103457* 65.9661 FIRE: 1 13:29:25 -105385.498972* 43.6556 FIRE: 2 13:29:25 -105363.162899* 72.5266 FIRE: 3 13:29:25 -105358.070285* 157.5970 FIRE: 4 13:29:26 -105391.692120* 182.0817 FIRE: 5 13:29:26 -105366.303112* 70.0986 FIRE: 6 13:29:26 -105375.636394* 64.1788 FIRE: 7 13:29:26 -105386.863132* 53.4146 FIRE: 8 13:29:26 -105391.115144* 1524.5530 FIRE: 9 13:29:26 -105379.352122* 79.1525 FIRE: 10 13:29:26 -105380.243079* 78.3090 FIRE: 11 13:29:26 -105381.866276* 76.9817 FIRE: 12 13:29:26 -105383.918978* 74.7894 FIRE: 13 13:29:26 -105385.991433* 315.8362 FIRE: 14 13:29:26 -105387.381483* 2726.0622 FIRE: 15 13:29:26 -105386.869865* 219.2235 FIRE: 16 13:29:26 -105386.928841* 112.4592 FIRE: 17 13:29:26 -105386.949487* 63.2507 FIRE: 18 13:29:26 -105386.977884* 63.1933 FIRE: 19 13:29:26 -105387.014448* 63.1067 FIRE: 20 13:29:26 -105387.060708* 62.9915 FIRE: 21 13:29:26 -105387.117208* 62.8479 FIRE: 22 13:29:26 -105387.184131* 62.6757 FIRE: 23 13:29:26 -105387.261822* 62.4762 FIRE: 24 13:29:26 -105387.360919* 62.2241 FIRE: 25 13:29:26 -105387.486111* 61.9077 FIRE: 26 13:29:26 -105387.641635* 61.5124 FIRE: 27 13:29:26 -105387.832575* 61.0201 FIRE: 28 13:29:26 -105388.065338* 60.4093 FIRE: 29 13:29:26 -105388.347128* 59.6540 FIRE: 30 13:29:26 -105388.684590* 58.7231 FIRE: 31 13:29:26 -105389.080397* 57.5789 FIRE: 32 13:29:26 -105389.538150* 140.8838 FIRE: 33 13:29:26 -105390.081273* 54.5513 FIRE: 34 13:29:26 -105390.417518* 2583.8316 FIRE: 35 13:29:26 -105390.126193* 209.9355 FIRE: 36 13:29:26 -105390.173852* 50.2647 FIRE: 37 13:29:26 -105390.212506* 50.1503 FIRE: 38 13:29:26 -105390.269015* 49.9771 FIRE: 39 13:29:26 -105390.344347* 49.7479 FIRE: 40 13:29:26 -105390.438147* 49.4643 FIRE: 41 13:29:26 -105390.549780* 49.1276 FIRE: 42 13:29:26 -105390.678596* 48.7387 FIRE: 43 13:29:26 -105390.839941* 48.2486 FIRE: 44 13:29:26 -105391.038725* 47.6350 FIRE: 45 13:29:26 -105391.279852* 46.8892 FIRE: 46 13:29:26 -105391.568083* 45.9458 FIRE: 47 13:29:26 -105391.914208* 44.7597 FIRE: 48 13:29:26 -105392.312514* 47.3254 FIRE: 49 13:29:26 -105392.787540* 42.0686 FIRE: 50 13:29:26 -105393.328934* 40.0914 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -3984.114549 Iterations: 656 Function evaluations: 1115 Current VFE: -3984.114549325299 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 585.7891294853611 Current Relaxation Volume: -5.0713997740859895 Current Cell: [[ 6.02547156 0. 0. ] [-2.9731884 5.13908585 0. ] [-0.25092658 0.20552508 18.91752838]] ========== Loop: 9 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:29:57 -105404.394341* 45.7982 FIRE: 1 13:29:57 -105398.370396* 64.2487 FIRE: 2 13:29:57 -105397.858025* 61.3373 FIRE: 3 13:29:57 -105394.730423* 67.0935 FIRE: 4 13:29:57 -105414.225260* 1465.3166 FIRE: 5 13:29:57 -105396.278461* 98.5519 FIRE: 6 13:29:57 -105398.390673* 94.6839 FIRE: 7 13:29:57 -105401.030825* 3872.8635 FIRE: 8 13:29:57 -105381.434487* 116.8126 FIRE: 9 13:29:57 -105381.995069* 116.2831 FIRE: 10 13:29:57 -105383.092569* 115.2140 FIRE: 11 13:29:57 -105384.641880* 113.5910 FIRE: 12 13:29:57 -105386.387034* 316.6108 FIRE: 13 13:29:57 -105388.033500* 133.9814 FIRE: 14 13:29:57 -105389.628763* 105.7010 FIRE: 15 13:29:57 -105391.570776* 101.8946 FIRE: 16 13:29:57 -105394.192185* 96.9418 FIRE: 17 13:29:57 -105397.537076* 89.9161 FIRE: 18 13:29:57 -105401.565548* 81.2967 FIRE: 19 13:29:57 -105405.647573* 70.1500 FIRE: 20 13:29:57 -105409.462048* 57.0352 FIRE: 21 13:29:57 -105412.725790* 41.7573 FIRE: 22 13:29:57 -105414.237739* 39.3766 FIRE: 23 13:29:57 -105414.367594* 39.1394 FIRE: 24 13:29:57 -105414.613549* 38.6576 FIRE: 25 13:29:57 -105414.971293* 37.9118 FIRE: 26 13:29:57 -105415.408611* 36.8318 FIRE: 27 13:29:57 -105415.809723* 403.8172 FIRE: 28 13:29:57 -105416.013447* 33.2648 FIRE: 29 13:29:57 -105416.033405* 33.1132 FIRE: 30 13:29:57 -105416.068932* 32.9423 FIRE: 31 13:29:57 -105416.117043* 32.6751 FIRE: 32 13:29:57 -105416.175342* 32.2941 FIRE: 33 13:29:58 -105416.235885* 49.2608 FIRE: 34 13:29:58 -105416.302599* 65.6616 FIRE: 35 13:29:58 -105416.372587* 88.2728 FIRE: 36 13:29:58 -105416.468519* 27.4990 FIRE: 37 13:29:58 -105416.550906* 52.6419 FIRE: 38 13:29:58 -105416.558670* 492.7553 FIRE: 39 13:29:58 -105416.633067* 37.1746 FIRE: 40 13:29:58 -105416.633483* 18.4758 FIRE: 41 13:29:58 -105416.634346* 18.3716 FIRE: 42 13:29:58 -105416.636057* 18.1721 FIRE: 43 13:29:58 -105416.638587* 17.9583 FIRE: 44 13:29:58 -105416.641894* 17.6551 FIRE: 45 13:29:58 -105416.645921* 17.5022 FIRE: 46 13:29:58 -105416.650599* 17.4865 FIRE: 47 13:29:58 -105416.655851* 17.4682 FIRE: 48 13:29:58 -105416.662226* 17.4449 FIRE: 49 13:29:58 -105416.669785* 17.4154 FIRE: 50 13:29:58 -105416.678519* 17.3784 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4001.704146 Iterations: 601 Function evaluations: 1037 Current VFE: -4001.7041455334693 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 586.2249915968528 Current Relaxation Volume: -5.507261885577691 Current Cell: [[ 6.03203487 0. 0. ] [-2.98122002 5.13938534 0. ] [-0.36248233 0.2768602 18.90990311]] ========== Loop: 10 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:42 -105421.983938* 19.1379 FIRE: 1 13:30:42 -105408.964973* 54.0617 FIRE: 2 13:30:42 -105408.629397* 62.4278 FIRE: 3 13:30:42 -105396.063356* 71.2897 FIRE: 4 13:30:42 -105424.606974* 971.2547 FIRE: 5 13:30:42 -105406.560347* 3987.7603 FIRE: 6 13:30:42 -105397.589515* 385.3914 FIRE: 7 13:30:42 -105398.237451* 99.0091 FIRE: 8 13:30:42 -105399.593218* 97.1097 FIRE: 9 13:30:42 -105399.831693* 17182.8480 FIRE: 10 13:30:42 -105375.649512* 105.9803 FIRE: 11 13:30:42 -105375.927482* 105.8667 FIRE: 12 13:30:42 -105376.413559* 105.6378 FIRE: 13 13:30:42 -105377.120796* 105.2929 FIRE: 14 13:30:42 -105378.045530* 104.8303 FIRE: 15 13:30:42 -105379.173506* 104.2474 FIRE: 16 13:30:42 -105380.475395* 103.5399 FIRE: 17 13:30:42 -105381.913892* 121.4787 FIRE: 18 13:30:42 -105383.717781* 101.6435 FIRE: 19 13:30:42 -105385.850439* 100.3152 FIRE: 20 13:30:42 -105388.379258* 98.9979 FIRE: 21 13:30:42 -105391.368653* 96.2556 FIRE: 22 13:30:42 -105394.837695* 93.4708 FIRE: 23 13:30:42 -105398.607356* 89.7298 FIRE: 24 13:30:43 -105402.540463* 85.2731 FIRE: 25 13:30:43 -105406.793212* 79.5594 FIRE: 26 13:30:43 -105411.519255* 72.4813 FIRE: 27 13:30:43 -105416.501402* 120.0182 FIRE: 28 13:30:43 -105420.644294* 73.6403 FIRE: 29 13:30:43 -105422.799152* 43.6896 FIRE: 30 13:30:43 -105423.431099* 44.3600 FIRE: 31 13:30:43 -105423.604784* 44.1469 FIRE: 32 13:30:43 -105423.936779* 43.7225 FIRE: 33 13:30:43 -105424.380927* 43.0902 FIRE: 34 13:30:43 -105424.835592* 347.9595 FIRE: 35 13:30:43 -105425.162876* 1083.1843 FIRE: 36 13:30:43 -105425.081362* 400.4731 FIRE: 37 13:30:43 -105425.182838* 40.7900 FIRE: 38 13:30:43 -105425.228288* 40.6777 FIRE: 39 13:30:43 -105425.308474* 40.5089 FIRE: 40 13:30:43 -105425.422624* 40.2893 FIRE: 41 13:30:43 -105425.562777* 40.0228 FIRE: 42 13:30:43 -105425.723456* 68.9202 FIRE: 43 13:30:43 -105425.923074* 48.3177 FIRE: 44 13:30:43 -105426.164712* 52.9384 FIRE: 45 13:30:43 -105426.467173* 38.4570 FIRE: 46 13:30:43 -105426.828329* 37.6088 FIRE: 47 13:30:43 -105427.220567* 46.1959 FIRE: 48 13:30:43 -105427.546188* 316.0418 FIRE: 49 13:30:43 -105427.612240* 37.0288 FIRE: 50 13:30:43 -105427.641612* 36.9584 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4009.670836 Iterations: 420 Function evaluations: 755 Current VFE: -4009.670836354082 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 586.5261669870994 Current Relaxation Volume: -5.8084372758243035 Current Cell: [[ 6.03569025 0. 0. ] [-2.98740416 5.13807651 0. ] [-0.44338238 0.3778256 18.91297644]] ========== Loop: 11 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:05 -105429.950628* 38.9375 FIRE: 1 13:31:05 -105407.452389* 92.3215 FIRE: 2 13:31:05 -105418.452235* 92.2683 FIRE: 3 13:31:05 -105402.941062* 1827.9933 FIRE: 4 13:31:05 -105400.718473* 100.7758 FIRE: 5 13:31:05 -105405.966857* 95.0635 FIRE: 6 13:31:05 -105413.787037* 84.2164 FIRE: 7 13:31:05 -105420.290726* 72.7630 FIRE: 8 13:31:05 -105422.044308* 66.4293 FIRE: 9 13:31:05 -105422.545227* 65.7659 FIRE: 10 13:31:05 -105423.435617* 64.4513 FIRE: 11 13:31:05 -105424.394547* 4026.0886 FIRE: 12 13:31:05 -105424.050315* 62.3827 FIRE: 13 13:31:05 -105424.072846* 62.3474 FIRE: 14 13:31:05 -105424.117740* 62.2770 FIRE: 15 13:31:05 -105424.184658* 62.1709 FIRE: 16 13:31:05 -105424.273095* 62.0298 FIRE: 17 13:31:05 -105424.382384* 61.8542 FIRE: 18 13:31:05 -105424.511661* 61.6444 FIRE: 19 13:31:05 -105424.659869* 61.4011 FIRE: 20 13:31:05 -105424.844385* 61.0933 FIRE: 21 13:31:05 -105425.070505* 60.7217 FIRE: 22 13:31:05 -105425.342159* 60.2236 FIRE: 23 13:31:05 -105425.659013* 59.5144 FIRE: 24 13:31:05 -105426.010159* 67.7719 FIRE: 25 13:31:05 -105426.373960* 349.5451 FIRE: 26 13:31:05 -105426.698501* 355.1879 FIRE: 27 13:31:06 -105427.113193* 55.6128 FIRE: 28 13:31:06 -105427.442004* 53.9032 FIRE: 29 13:31:06 -105427.837938* 62.3105 FIRE: 30 13:31:06 -105428.369476* 51.3297 FIRE: 31 13:31:06 -105428.943380* 51.0653 FIRE: 32 13:31:06 -105429.604699* 49.2494 FIRE: 33 13:31:06 -105430.432529* 46.9018 FIRE: 34 13:31:06 -105431.211722* 316.2561 FIRE: 35 13:31:06 -105431.432567* 479.2735 FIRE: 36 13:31:06 -105431.208025* 42.8003 FIRE: 37 13:31:06 -105431.289907* 42.6489 FIRE: 38 13:31:06 -105431.450666* 42.3442 FIRE: 39 13:31:06 -105431.684617* 41.8793 FIRE: 40 13:31:06 -105431.983202* 41.2328 FIRE: 41 13:31:06 -105432.327474* 40.3385 FIRE: 42 13:31:06 -105432.650513* 423.0023 FIRE: 43 13:31:06 -105433.016264* 51.6624 FIRE: 44 13:31:06 -105433.093076* 862.0499 FIRE: 45 13:31:06 -105433.276879* 40.5756 FIRE: 46 13:31:06 -105433.280611* 40.5567 FIRE: 47 13:31:06 -105433.288055* 40.5187 FIRE: 48 13:31:06 -105433.299173* 40.4608 FIRE: 49 13:31:06 -105433.313902* 40.3820 FIRE: 50 13:31:06 -105433.332158* 40.2808 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4014.117350 Iterations: 438 Function evaluations: 773 Current VFE: -4014.117350279237 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 586.729991046387 Current Relaxation Volume: -6.01226133511193 Current Cell: [[ 6.03894386 0. 0. ] [-2.9913452 5.13804044 0. ] [-0.54087914 0.45207275 18.90948831]] ========== Loop: 12 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:31:41 -105434.397142* 41.0452 FIRE: 1 13:31:41 -105414.214681* 79.5176 FIRE: 2 13:31:41 -105420.627491* 73.0840 FIRE: 3 13:31:41 -105402.765476* 85.4932 FIRE: 4 13:31:41 -105435.375808* 46.2449 FIRE: 5 13:31:41 -105418.429894* 125.6870 FIRE: 6 13:31:41 -105425.993982* 64.4153 FIRE: 7 13:31:41 -105435.001544* 556.6390 FIRE: 8 13:31:41 -105435.926895* 849.6107 FIRE: 9 13:31:41 -105435.775828* 43.3474 FIRE: 10 13:31:41 -105435.843951* 43.2587 FIRE: 11 13:31:41 -105435.978893* 43.0949 FIRE: 12 13:31:41 -105436.177748* 42.8821 FIRE: 13 13:31:41 -105436.435467* 42.6575 FIRE: 14 13:31:41 -105436.741326* 42.4521 FIRE: 15 13:31:41 -105437.066742* 80.1050 FIRE: 16 13:31:41 -105437.390703* 168.0065 FIRE: 17 13:31:41 -105437.757877* 213.8547 FIRE: 18 13:31:41 -105438.172855* 46.9157 FIRE: 19 13:31:41 -105438.600149* 93.6276 FIRE: 20 13:31:41 -105439.036782* 50.7121 FIRE: 21 13:31:41 -105439.297668* 181.3430 FIRE: 22 13:31:41 -105439.377073* 36.7368 FIRE: 23 13:31:42 -105439.430545* 36.4043 FIRE: 24 13:31:42 -105439.492945* 35.8079 FIRE: 25 13:31:42 -105439.563262* 34.7417 FIRE: 26 13:31:42 -105439.632877* 32.5958 FIRE: 27 13:31:42 -105439.697013* 34.3297 FIRE: 28 13:31:42 -105439.743436* 66.3799 FIRE: 29 13:31:42 -105439.730266* 312.9656 FIRE: 30 13:31:42 -105439.780994* 60.4786 FIRE: 31 13:31:42 -105439.806114* 30.7846 FIRE: 32 13:31:42 -105439.819851* 30.7427 FIRE: 33 13:31:42 -105439.827488* 30.6957 FIRE: 34 13:31:42 -105439.833508* 30.6356 FIRE: 35 13:31:42 -105439.840677* 30.5644 FIRE: 36 13:31:42 -105439.850417* 30.4840 FIRE: 37 13:31:42 -105439.864816* 30.3856 FIRE: 38 13:31:42 -105439.885087* 30.2661 FIRE: 39 13:31:42 -105439.912257* 30.1211 FIRE: 40 13:31:42 -105439.946792* 29.9447 FIRE: 41 13:31:42 -105439.987497* 29.7283 FIRE: 42 13:31:42 -105440.029708* 29.4598 FIRE: 43 13:31:42 -105440.070797* 41.1194 FIRE: 44 13:31:42 -105440.126298* 28.7227 FIRE: 45 13:31:42 -105440.186983* 35.7711 FIRE: 46 13:31:42 -105440.255356* 27.5332 FIRE: 47 13:31:42 -105440.338882* 26.5576 FIRE: 48 13:31:42 -105440.442313* 24.8323 FIRE: 49 13:31:42 -105440.556236* 22.9052 FIRE: 50 13:31:42 -105440.553189* 1147.6492 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4021.078919 Iterations: 446 Function evaluations: 790 Current VFE: -4021.0789190703217 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 586.9167262548694 Current Relaxation Volume: -6.198996543594376 Current Cell: [[ 6.04227201 0. 0. ] [-2.99674817 5.13595639 0. ] [-0.58899403 0.53751087 18.91275893]] ========== Loop: 13 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:15 -105441.358711* 1142.0253 FIRE: 1 13:32:15 -105422.194591* 294.2560 FIRE: 2 13:32:15 -105409.606406* 86.9040 FIRE: 3 13:32:15 -105420.932868* 359.5008 FIRE: 4 13:32:15 -105425.745512* 46.8139 FIRE: 5 13:32:15 -105427.664786* 45.5655 FIRE: 6 13:32:15 -105431.116895* 87.2266 FIRE: 7 13:32:15 -105434.643241* 40.2434 FIRE: 8 13:32:15 -105434.901105* 39.7134 FIRE: 9 13:32:15 -105435.257622* 39.4133 FIRE: 10 13:32:15 -105435.953943* 38.6995 FIRE: 11 13:32:15 -105436.943282* 37.0289 FIRE: 12 13:32:16 -105437.925988* 159.5142 FIRE: 13 13:32:16 -105438.355784* 169.8665 FIRE: 14 13:32:16 -105438.467023* 35.9964 FIRE: 15 13:32:16 -105438.526203* 33.7975 FIRE: 16 13:32:16 -105438.598207* 33.5003 FIRE: 17 13:32:16 -105438.671591* 35.2125 FIRE: 18 13:32:16 -105438.758688* 95.1965 FIRE: 19 13:32:16 -105438.892612* 64.4379 FIRE: 20 13:32:16 -105439.027994* 32.5679 FIRE: 21 13:32:16 -105439.188589* 32.2244 FIRE: 22 13:32:16 -105439.398185* 39.3447 FIRE: 23 13:32:16 -105439.666970* 31.2478 FIRE: 24 13:32:16 -105439.948090* 78.7796 FIRE: 25 13:32:16 -105440.283195* 78.3909 FIRE: 26 13:32:16 -105440.649290* 31.3995 FIRE: 27 13:32:16 -105441.073947* 32.0807 FIRE: 28 13:32:16 -105441.563919* 39.1742 FIRE: 29 13:32:16 -105441.984897* 588.2782 FIRE: 30 13:32:16 -105441.633767* 48.0991 FIRE: 31 13:32:16 -105441.689701* 47.9616 FIRE: 32 13:32:16 -105441.782749* 47.6844 FIRE: 33 13:32:16 -105441.889216* 47.2629 FIRE: 34 13:32:16 -105441.949618* 155.8846 FIRE: 35 13:32:16 -105442.012911* 46.6533 FIRE: 36 13:32:16 -105442.033529* 46.5735 FIRE: 37 13:32:16 -105442.048036* 46.4493 FIRE: 38 13:32:16 -105442.069751* 46.2858 FIRE: 39 13:32:16 -105442.101328* 46.0863 FIRE: 40 13:32:16 -105442.143202* 45.8522 FIRE: 41 13:32:16 -105442.195009* 45.5834 FIRE: 42 13:32:16 -105442.262602* 45.2431 FIRE: 43 13:32:16 -105442.347058* 44.8076 FIRE: 44 13:32:16 -105442.445266* 44.2376 FIRE: 45 13:32:16 -105442.539969* 48.3801 FIRE: 46 13:32:16 -105442.674859* 46.4219 FIRE: 47 13:32:16 -105442.837061* 40.0843 FIRE: 48 13:32:16 -105442.992678* 28.7503 FIRE: 49 13:32:16 -105443.086696* 19.3572 FIRE: 50 13:32:16 -105443.096217* 38.4973 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4023.202971 Iterations: 318 Function evaluations: 608 Current VFE: -4023.202970543338 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.0436052829565 Current Relaxation Volume: -6.325875571681422 Current Cell: [[ 6.04425393 0. 0. ] [-2.99904577 5.1345591 0. ] [-0.63475374 0.60098744 18.91579085]] ========== Loop: 14 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:32 -105443.482763* 38.5225 FIRE: 1 13:32:32 -105422.552561* 102.2275 FIRE: 2 13:32:32 -105423.452492* 66.2571 FIRE: 3 13:32:32 -105424.072473* 1319.8703 FIRE: 4 13:32:32 -105424.148899* 95.0902 FIRE: 5 13:32:32 -105427.003665* 4243.0143 FIRE: 6 13:32:32 -105408.152414* 4412.2098 FIRE: 7 13:32:32 -105406.108401* 118.0504 FIRE: 8 13:32:32 -105406.322150* 119.4292 FIRE: 9 13:32:32 -105406.748186* 119.6792 FIRE: 10 13:32:32 -105407.374361* 117.2533 FIRE: 11 13:32:33 -105408.183138* 116.5609 FIRE: 12 13:32:33 -105409.163954* 115.6756 FIRE: 13 13:32:33 -105410.286324* 114.6608 FIRE: 14 13:32:33 -105411.390715* 445.7458 FIRE: 15 13:32:33 -105412.777687* 132.5578 FIRE: 16 13:32:33 -105414.284618* 110.1910 FIRE: 17 13:32:33 -105415.984836* 107.9072 FIRE: 18 13:32:33 -105417.581489* 4310.4376 FIRE: 19 13:32:33 -105417.641139* 104.9663 FIRE: 20 13:32:33 -105417.660373* 104.9484 FIRE: 21 13:32:33 -105417.698610* 104.9127 FIRE: 22 13:32:33 -105417.755473* 104.8595 FIRE: 23 13:32:33 -105417.830566* 104.8006 FIRE: 24 13:32:33 -105417.923542* 104.7244 FIRE: 25 13:32:33 -105418.034108* 104.6197 FIRE: 26 13:32:33 -105418.161989* 104.4798 FIRE: 27 13:32:33 -105418.323255* 104.2751 FIRE: 28 13:32:33 -105418.524869* 103.9716 FIRE: 29 13:32:33 -105418.774643* 103.6053 FIRE: 30 13:32:33 -105419.081264* 103.6296 FIRE: 31 13:32:33 -105419.451458* 104.0933 FIRE: 32 13:32:33 -105419.881527* 103.4768 FIRE: 33 13:32:33 -105420.421046* 102.3558 FIRE: 34 13:32:33 -105421.057235* 101.3245 FIRE: 35 13:32:33 -105421.743122* 301.3991 FIRE: 36 13:32:33 -105422.581283* 114.2427 FIRE: 37 13:32:33 -105423.418423* 392.8571 FIRE: 38 13:32:33 -105424.399220* 96.1493 FIRE: 39 13:32:33 -105425.481287* 94.0349 FIRE: 40 13:32:33 -105426.745851* 91.6838 FIRE: 41 13:32:33 -105428.295943* 88.7168 FIRE: 42 13:32:33 -105430.148460* 85.2972 FIRE: 43 13:32:33 -105432.342377* 80.9368 FIRE: 44 13:32:33 -105434.793170* 208.4682 FIRE: 45 13:32:33 -105437.175261* 145.1894 FIRE: 46 13:32:33 -105439.458465* 73.1867 FIRE: 47 13:32:33 -105441.518118* 440.6402 FIRE: 48 13:32:33 -105441.913678* 48.5667 FIRE: 49 13:32:33 -105442.062057* 46.9910 FIRE: 50 13:32:33 -105442.330935* 46.5823 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4022.400063 Iterations: 328 Function evaluations: 624 Current VFE: -4022.4000627023925 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.1492496861945 Current Relaxation Volume: -6.431519974919411 Current Cell: [[ 6.04722659 0. 0. ] [-3.00353831 5.13280999 0. ] [-0.68540546 0.68835323 18.91633863]] ========== Loop: 15 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:32:50 -105442.679855* 46.7973 FIRE: 1 13:32:50 -105419.301886* 1108.7704 FIRE: 2 13:32:50 -105414.355654* 119.7961 FIRE: 3 13:32:50 -105428.325755* 3180.5396 FIRE: 4 13:32:50 -105414.835366* 182.4185 FIRE: 5 13:32:50 -105417.145332* 171.0572 FIRE: 6 13:32:50 -105421.088620* 85.3677 FIRE: 7 13:32:50 -105425.783322* 14611.9153 FIRE: 8 13:32:50 -105409.941209* 99.2312 FIRE: 9 13:32:50 -105410.126493* 99.0904 FIRE: 10 13:32:50 -105410.494853* 98.8090 FIRE: 11 13:32:50 -105411.041871* 98.3878 FIRE: 12 13:32:50 -105411.760418* 97.8287 FIRE: 13 13:32:50 -105412.637817* 97.1124 FIRE: 14 13:32:50 -105413.649621* 96.3829 FIRE: 15 13:32:50 -105414.774454* 94.9470 FIRE: 16 13:32:50 -105416.129932* 188.0454 FIRE: 17 13:32:50 -105417.640134* 751.7616 FIRE: 18 13:32:50 -105418.570633* 23508.5500 FIRE: 19 13:32:50 -105416.960198* 90.2676 FIRE: 20 13:32:50 -105416.976806* 90.2533 FIRE: 21 13:32:50 -105417.009928* 90.2256 FIRE: 22 13:32:50 -105417.059408* 90.1856 FIRE: 23 13:32:50 -105417.125054* 90.1353 FIRE: 24 13:32:50 -105417.206669* 90.0773 FIRE: 25 13:32:50 -105417.304058* 90.0155 FIRE: 26 13:32:50 -105417.417014* 89.9336 FIRE: 27 13:32:50 -105417.559847* 89.8110 FIRE: 28 13:32:50 -105417.739090* 89.6267 FIRE: 29 13:32:50 -105417.962452* 89.3426 FIRE: 30 13:32:50 -105418.238848* 89.0792 FIRE: 31 13:32:50 -105418.578294* 88.7633 FIRE: 32 13:32:50 -105418.991362* 88.3707 FIRE: 33 13:32:50 -105419.490861* 87.8841 FIRE: 34 13:32:50 -105420.098500* 87.7736 FIRE: 35 13:32:50 -105420.800603* 192.4650 FIRE: 36 13:32:51 -105421.622618* 86.0305 FIRE: 37 13:32:51 -105422.182020* 7387.6494 FIRE: 38 13:32:51 -105421.954071* 83.6749 FIRE: 39 13:32:51 -105421.987936* 83.6397 FIRE: 40 13:32:51 -105422.055440* 83.5694 FIRE: 41 13:32:51 -105422.156129* 83.4640 FIRE: 42 13:32:51 -105422.289314* 83.3238 FIRE: 43 13:32:51 -105422.454012* 83.1488 FIRE: 44 13:32:51 -105422.648836* 82.9394 FIRE: 45 13:32:51 -105422.871997* 82.6956 FIRE: 46 13:32:51 -105423.148993* 82.5007 FIRE: 47 13:32:51 -105423.487590* 82.2509 FIRE: 48 13:32:51 -105423.899297* 81.5624 FIRE: 49 13:32:51 -105424.407941* 80.8865 FIRE: 50 13:32:51 -105424.947184* 941.8637 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4005.308478 Iterations: 322 Function evaluations: 596 Current VFE: -4005.3084777573968 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.1458554595063 Current Relaxation Volume: -6.428125748231196 Current Cell: [[ 6.05068554 0. 0. ] [-2.99385205 5.12720555 0. ] [-0.68292526 0.81259394 18.92608072]] ========== Loop: 16 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:06 -105425.588270* 939.0032 FIRE: 1 13:33:06 -105408.900114* 119.1455 FIRE: 2 13:33:06 -105427.316575* 64.6379 FIRE: 3 13:33:06 -105431.681091* 58.9175 FIRE: 4 13:33:06 -105444.324238* 4043.3683 FIRE: 5 13:33:06 -105423.788660* 110.9849 FIRE: 6 13:33:06 -105425.696487* 267.0680 FIRE: 7 13:33:06 -105428.257918* 224.2301 FIRE: 8 13:33:06 -105430.641950* 157.3835 FIRE: 9 13:33:06 -105433.015315* 1955.3338 FIRE: 10 13:33:06 -105426.536315* 371.3657 FIRE: 11 13:33:06 -105426.899873* 81.2506 FIRE: 12 13:33:06 -105427.718982* 80.1269 FIRE: 13 13:33:06 -105429.041093* 78.4470 FIRE: 14 13:33:06 -105430.751481* 76.2323 FIRE: 15 13:33:06 -105432.455525* 1624.1719 FIRE: 16 13:33:06 -105432.638284* 73.3514 FIRE: 17 13:33:06 -105432.664531* 73.3214 FIRE: 18 13:33:06 -105432.716367* 73.2614 FIRE: 19 13:33:06 -105432.793128* 73.1715 FIRE: 20 13:33:06 -105432.894411* 73.0517 FIRE: 21 13:33:06 -105433.019975* 72.9021 FIRE: 22 13:33:06 -105433.169587* 72.7229 FIRE: 23 13:33:06 -105433.342968* 72.5143 FIRE: 24 13:33:06 -105433.562065* 72.2493 FIRE: 25 13:33:06 -105433.836682* 71.9153 FIRE: 26 13:33:06 -105434.178037* 71.4969 FIRE: 27 13:33:06 -105434.597125* 70.9761 FIRE: 28 13:33:06 -105435.105356* 72.9823 FIRE: 29 13:33:06 -105435.726560* 69.5105 FIRE: 30 13:33:06 -105436.470022* 114.3889 FIRE: 31 13:33:06 -105437.364563* 67.2325 FIRE: 32 13:33:06 -105438.341803* 168.7198 FIRE: 33 13:33:06 -105439.230197* 952.6127 FIRE: 34 13:33:06 -105440.098676* 61.8942 FIRE: 35 13:33:06 -105440.855766* 59.4723 FIRE: 36 13:33:06 -105441.769067* 62.2262 FIRE: 37 13:33:06 -105442.521284* 561.3521 FIRE: 38 13:33:06 -105442.948257* 295.9498 FIRE: 39 13:33:06 -105443.074809* 63.5369 FIRE: 40 13:33:06 -105443.174315* 48.9762 FIRE: 41 13:33:06 -105443.355438* 48.7562 FIRE: 42 13:33:06 -105443.621103* 48.4429 FIRE: 43 13:33:06 -105443.965251* 48.0375 FIRE: 44 13:33:06 -105444.378167* 47.5498 FIRE: 45 13:33:06 -105444.784697* 566.4872 FIRE: 46 13:33:06 -105444.818661* 334.9531 FIRE: 47 13:33:06 -105444.847600* 113.1215 FIRE: 48 13:33:07 -105444.867040* 46.9407 FIRE: 49 13:33:07 -105444.884277* 46.9212 FIRE: 50 13:33:07 -105444.903526* 46.8949 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4025.149696 Iterations: 260 Function evaluations: 519 Current VFE: -4025.149695734799 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.270232673677 Current Relaxation Volume: -6.552502962401945 Current Cell: [[ 6.04949417 0. 0. ] [-3.00664962 5.1313856 0. ] [-0.76522643 0.81847203 18.91839436]] ========== Loop: 17 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:20 -105445.429488* 48.2985 FIRE: 1 13:33:20 -105427.582187* 223.1802 FIRE: 2 13:33:20 -105434.535597* 105.3236 FIRE: 3 13:33:20 -105430.742549* 70.6061 FIRE: 4 13:33:20 -105441.429884* 54.5138 FIRE: 5 13:33:20 -105444.441660* 108.6228 FIRE: 6 13:33:20 -105446.389766* 43.9587 FIRE: 7 13:33:20 -105448.973233* 124.5016 FIRE: 8 13:33:20 -105449.455141* 475.8781 FIRE: 9 13:33:20 -105449.637133* 40.5352 FIRE: 10 13:33:20 -105449.917367* 39.7413 FIRE: 11 13:33:20 -105449.454433* 2837.5178 FIRE: 12 13:33:20 -105449.114001* 42.3468 FIRE: 13 13:33:20 -105449.127248* 42.3317 FIRE: 14 13:33:20 -105449.153504* 42.3014 FIRE: 15 13:33:20 -105449.192379* 42.2556 FIRE: 16 13:33:20 -105449.243428* 42.1943 FIRE: 17 13:33:20 -105449.306187* 42.1171 FIRE: 18 13:33:20 -105449.380121* 42.0235 FIRE: 19 13:33:20 -105449.464552* 41.9141 FIRE: 20 13:33:20 -105449.569200* 41.7731 FIRE: 21 13:33:20 -105449.695762* 41.5902 FIRE: 22 13:33:20 -105449.843388* 49.6249 FIRE: 23 13:33:20 -105450.025503* 43.7970 FIRE: 24 13:33:20 -105450.237699* 40.6365 FIRE: 25 13:33:20 -105450.445434* 303.6072 FIRE: 26 13:33:20 -105450.689028* 268.6386 FIRE: 27 13:33:20 -105450.933988* 91.0427 FIRE: 28 13:33:20 -105451.054229* 454.4022 FIRE: 29 13:33:21 -105451.082669* 35.4599 FIRE: 30 13:33:21 -105451.096292* 35.3914 FIRE: 31 13:33:21 -105451.123113* 35.2480 FIRE: 32 13:33:21 -105451.162244* 35.0142 FIRE: 33 13:33:21 -105451.212225* 34.6612 FIRE: 34 13:33:21 -105451.271079* 34.1352 FIRE: 35 13:33:21 -105451.336467* 33.4770 FIRE: 36 13:33:21 -105451.405759* 32.5629 FIRE: 37 13:33:21 -105451.481345* 33.7483 FIRE: 38 13:33:21 -105451.559435* 105.8345 FIRE: 39 13:33:21 -105451.681162* 30.9244 FIRE: 40 13:33:21 -105451.761814* 117.7367 FIRE: 41 13:33:21 -105451.895687* 41.5706 FIRE: 42 13:33:21 -105452.022844* 25.3433 FIRE: 43 13:33:21 -105452.133984* 50.0146 FIRE: 44 13:33:21 -105452.271596* 36.7764 FIRE: 45 13:33:21 -105452.414261* 53.9839 FIRE: 46 13:33:21 -105452.599254* 30.8032 FIRE: 47 13:33:21 -105452.753406* 198.0471 FIRE: 48 13:33:21 -105452.801340* 31.3276 FIRE: 49 13:33:21 -105452.812823* 31.0353 FIRE: 50 13:33:21 -105452.830231* 30.5073 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4032.773473 Iterations: 313 Function evaluations: 595 Current VFE: -4032.7734730202937 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.3789139680641 Current Relaxation Volume: -6.661184256789056 Current Cell: [[ 6.04898877 0. 0. ] [-3.00772756 5.13177697 0. ] [-0.79892843 0.84978681 18.9220332 ]] ========== Loop: 18 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:36 -105453.053265* 30.8929 FIRE: 1 13:33:36 -105431.450360* 3705.3738 FIRE: 2 13:33:36 -105411.764523* 546.2661 FIRE: 3 13:33:36 -105407.389288* 121.2364 FIRE: 4 13:33:37 -105417.865814* 792.3975 FIRE: 5 13:33:37 -105418.526351* 105.1092 FIRE: 6 13:33:37 -105421.374855* 128.4307 FIRE: 7 13:33:37 -105425.243463* 8571.7950 FIRE: 8 13:33:37 -105407.143707* 349.2056 FIRE: 9 13:33:37 -105407.920328* 112.9987 FIRE: 10 13:33:37 -105409.450142* 111.5108 FIRE: 11 13:33:37 -105411.474109* 1724.9823 FIRE: 12 13:33:37 -105412.474580* 422.3872 FIRE: 13 13:33:37 -105413.244203* 169.7487 FIRE: 14 13:33:37 -105414.530703* 98.7252 FIRE: 15 13:33:37 -105416.551384* 93.5515 FIRE: 16 13:33:37 -105419.501322* 136.8754 FIRE: 17 13:33:37 -105423.123056* 1271.7050 FIRE: 18 13:33:37 -105423.471415* 79.4842 FIRE: 19 13:33:37 -105423.940786* 78.9099 FIRE: 20 13:33:37 -105424.707218* 78.2180 FIRE: 21 13:33:37 -105425.738468* 77.7756 FIRE: 22 13:33:37 -105427.000494* 76.3624 FIRE: 23 13:33:37 -105428.422297* 290.0338 FIRE: 24 13:33:37 -105429.949843* 433.5264 FIRE: 25 13:33:37 -105431.673719* 71.3759 FIRE: 26 13:33:37 -105433.606288* 69.1352 FIRE: 27 13:33:37 -105435.705809* 104.1369 FIRE: 28 13:33:37 -105437.971812* 63.2770 FIRE: 29 13:33:37 -105440.591737* 59.3269 FIRE: 30 13:33:37 -105443.349290* 457.8508 FIRE: 31 13:33:37 -105446.099954* 259.0766 FIRE: 32 13:33:37 -105447.995084* 45.3679 FIRE: 33 13:33:37 -105449.869793* 45.5210 FIRE: 34 13:33:37 -105450.867367* 45.0522 FIRE: 35 13:33:37 -105451.034566* 44.8669 FIRE: 36 13:33:37 -105451.361074* 44.4961 FIRE: 37 13:33:37 -105451.827011* 43.9390 FIRE: 38 13:33:37 -105452.345330* 151.0334 FIRE: 39 13:33:37 -105452.803054* 756.2149 FIRE: 40 13:33:37 -105452.958369* 42.3893 FIRE: 41 13:33:37 -105452.965612* 42.3776 FIRE: 42 13:33:37 -105452.980023* 42.3543 FIRE: 43 13:33:37 -105453.001467* 42.3192 FIRE: 44 13:33:37 -105453.029773* 42.2724 FIRE: 45 13:33:37 -105453.064746* 42.2138 FIRE: 46 13:33:37 -105453.106181* 42.1433 FIRE: 47 13:33:37 -105453.153863* 42.0608 FIRE: 48 13:33:37 -105453.213626* 41.9554 FIRE: 49 13:33:37 -105453.287871* 41.8215 FIRE: 50 13:33:37 -105453.379386* 41.6523 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4033.267817 Iterations: 258 Function evaluations: 510 Current VFE: -4033.2678169994324 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.4695868018911 Current Relaxation Volume: -6.751857090615999 Current Cell: [[ 6.04918856 0. 0. ] [-3.01085455 5.1318681 0. ] [-0.82667096 0.88946619 18.92399307]] ========== Loop: 19 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:33:52 -105453.547609* 42.2563 FIRE: 1 13:33:52 -105429.168770* 894.1340 FIRE: 2 13:33:53 -105417.579823* 615.4764 FIRE: 3 13:33:53 -105416.845191* 1644.0821 FIRE: 4 13:33:53 -105408.228209* 99.3566 FIRE: 5 13:33:53 -105410.003348* 35374.3575 FIRE: 6 13:33:53 -105387.509751* 111.7213 FIRE: 7 13:33:53 -105387.789853* 111.5388 FIRE: 8 13:33:53 -105388.346957* 111.2004 FIRE: 9 13:33:53 -105389.175230* 110.7545 FIRE: 10 13:33:53 -105390.265885* 110.1720 FIRE: 11 13:33:53 -105391.602728* 109.3333 FIRE: 12 13:33:53 -105393.190730* 108.2854 FIRE: 13 13:33:53 -105395.016631* 107.0749 FIRE: 14 13:33:53 -105397.289827* 105.5306 FIRE: 15 13:33:53 -105400.086739* 103.5736 FIRE: 16 13:33:53 -105403.494859* 101.1070 FIRE: 17 13:33:53 -105407.569856* 132.3837 FIRE: 18 13:33:53 -105412.328241* 94.1750 FIRE: 19 13:33:53 -105417.775769* 89.3981 FIRE: 20 13:33:53 -105423.794952* 83.4641 FIRE: 21 13:33:53 -105429.835442* 3168.9863 FIRE: 22 13:33:53 -105432.393776* 68.0274 FIRE: 23 13:33:53 -105433.123590* 79.4252 FIRE: 24 13:33:53 -105433.336858* 68.4854 FIRE: 25 13:33:53 -105433.740729* 68.1169 FIRE: 26 13:33:53 -105434.337851* 67.5655 FIRE: 27 13:33:53 -105435.119368* 66.8312 FIRE: 28 13:33:53 -105436.072804* 65.9166 FIRE: 29 13:33:53 -105437.186153* 64.8292 FIRE: 30 13:33:53 -105438.409327* 63.5628 FIRE: 31 13:33:53 -105439.716365* 885.6159 FIRE: 32 13:33:53 -105440.644866* 212.4852 FIRE: 33 13:33:53 -105441.221476* 59.6227 FIRE: 34 13:33:53 -105441.971882* 88.5791 FIRE: 35 13:33:53 -105443.158416* 51.4875 FIRE: 36 13:33:53 -105444.710543* 3570.3825 FIRE: 37 13:33:53 -105444.250638* 53.2068 FIRE: 38 13:33:53 -105444.280259* 53.1724 FIRE: 39 13:33:53 -105444.339411* 53.1038 FIRE: 40 13:33:53 -105444.427920* 53.0015 FIRE: 41 13:33:53 -105444.545523* 52.8680 FIRE: 42 13:33:53 -105444.691869* 52.7351 FIRE: 43 13:33:53 -105444.866510* 52.5758 FIRE: 44 13:33:53 -105445.068891* 52.3901 FIRE: 45 13:33:53 -105445.324269* 52.1539 FIRE: 46 13:33:53 -105445.643343* 51.8556 FIRE: 47 13:33:53 -105446.037856* 51.4810 FIRE: 48 13:33:53 -105446.519950* 51.0129 FIRE: 49 13:33:53 -105447.096446* 62.5731 FIRE: 50 13:33:53 -105447.778482* 53.6477 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4027.727282 Iterations: 292 Function evaluations: 554 Current VFE: -4027.727281790736 Energy of Supercell: -101827.59015274291 Unrelaxed Cell Volume: 580.7177297112751 Current Relaxed Cell Volume: 587.522526328338 Current Relaxation Volume: -6.804796617062948 Current Cell: [[ 6.05203456 0. 0. ] [-3.016901 5.13004377 0. ] [-0.89265179 0.94623506 18.92352565]] ========== Loop: 20 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:07 -105448.007074* 53.5225 FIRE: 1 13:34:07 -105436.108037* 65.6476 FIRE: 2 13:34:07 -105445.465930* 1926.3329 FIRE: 3 13:34:08 -105435.607625* 90.5206 FIRE: 4 13:34:08 -105444.611324* 77.3787 FIRE: 5 13:34:08 -105449.858875* 563.6690 FIRE: 6 13:34:08 -105450.231167* 59.6991 FIRE: 7 13:34:08 -105450.557528* 59.2148 FIRE: 8 13:34:08 -105451.164306* 58.4427 FIRE: 9 13:34:08 -105451.604861* 3216.5519 FIRE: 10 13:34:08 -105451.372882* 56.7488 FIRE: 11 13:34:08 -105451.391079* 56.7156 FIRE: 12 13:34:08 -105451.427305* 56.6492 FIRE: 13 13:34:08 -105451.481269* 56.5502 FIRE: 14 13:34:08 -105451.552608* 56.4189 FIRE: 15 13:34:08 -105451.640911* 56.2562 FIRE: 16 13:34:08 -105451.745704* 56.0627 FIRE: 17 13:34:08 -105451.866475* 55.8396 FIRE: 18 13:34:08 -105452.017928* 55.5596 FIRE: 19 13:34:08 -105452.205407* 55.2116 FIRE: 20 13:34:08 -105452.433680* 54.7699 FIRE: 21 13:34:08 -105452.705557* 54.2344 FIRE: 22 13:34:08 -105453.016216* 74.2089 FIRE: 23 13:34:08 -105453.355326* 54.5457 FIRE: 24 13:34:08 -105453.230988* 3067.1385 FIRE: 25 13:34:08 -105453.592490* 238.0570 FIRE: 26 13:34:08 -105453.607769* 133.6503 FIRE: 27 13:34:08 -105453.623740* 61.4663 FIRE: 28 13:34:08 -105453.638114* 51.9044 FIRE: 29 13:34:08 -105453.652350* 51.8784 FIRE: 30 13:34:08 -105453.667517* 51.8454 FIRE: 31 13:34:08 -105453.684210* 51.8055 FIRE: 32 13:34:08 -105453.702832* 51.7589 FIRE: 33 13:34:08 -105453.726060* 51.7001 FIRE: 34 13:34:08 -105453.755236* 51.6276 FIRE: 35 13:34:08 -105453.791727* 51.5377 FIRE: 36 13:34:08 -105453.836690* 51.4264 FIRE: 37 13:34:08 -105453.891231* 51.2891 FIRE: 38 13:34:08 -105453.956837* 51.1199 FIRE: 39 13:34:08 -105454.035773* 50.9125 FIRE: 40 13:34:08 -105454.130914* 50.6586 FIRE: 41 13:34:08 -105454.243241* 50.3478 FIRE: 42 13:34:08 -105454.371011* 49.9671 FIRE: 43 13:34:08 -105454.493079* 118.5333 FIRE: 44 13:34:08 -105454.663010* 104.7818 FIRE: 45 13:34:08 -105454.867143* 48.3653 FIRE: 46 13:34:08 -105455.039488* 145.6571 FIRE: 47 13:34:08 -105455.254478* 79.4796 FIRE: 48 13:34:08 -105455.488440* 45.2287 FIRE: 49 13:34:08 -105455.761198* 44.2952 FIRE: 50 13:34:08 -105456.051761* 223.3801 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -4035.862938 Iterations: 304 Function evaluations: 576 Loops Limit Exceeded. Structure Unstable.