element(s): ['Fe'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7691'] Parameter values for parameter set 1: ['3.449'] Parameter values for parameter set 2: ['3.6011'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]] ========================================= Step Time Energy fmax BFGS: 0 16:59:51 -315.291772 223.3051 BFGS: 1 16:59:51 -311.399530 212.6972 BFGS: 2 16:59:51 -307.601842 202.7122 BFGS: 3 16:59:51 -303.895713 193.3057 BFGS: 4 16:59:51 -300.278005 188.8622 BFGS: 5 16:59:51 -296.744965 180.1174 BFGS: 6 16:59:51 -293.294501 171.8698 BFGS: 7 16:59:51 -289.923158 149.5560 BFGS: 8 16:59:51 -286.628931 142.7497 BFGS: 9 16:59:51 -283.408104 136.3201 BFGS: 10 16:59:51 -280.259168 130.2426 BFGS: 11 16:59:51 -277.179423 124.4942 BFGS: 12 16:59:51 -274.166664 119.0542 BFGS: 13 16:59:51 -271.218540 113.9030 BFGS: 14 16:59:51 -268.333296 109.0220 BFGS: 15 16:59:51 -265.508959 104.3951 BFGS: 16 16:59:51 -262.743099 100.0062 BFGS: 17 16:59:51 -260.034323 95.8411 BFGS: 18 16:59:51 -257.381005 91.8861 BFGS: 19 16:59:51 -254.781231 88.1286 BFGS: 20 16:59:51 -252.233254 84.5573 BFGS: 21 16:59:51 -249.735913 81.1609 BFGS: 22 16:59:51 -247.288026 86.5714 BFGS: 23 16:59:51 -244.886730 74.8536 BFGS: 24 16:59:51 -242.532210 71.9239 BFGS: 25 16:59:51 -240.222411 69.1328 BFGS: 26 16:59:51 -237.956128 66.4724 BFGS: 27 16:59:51 -235.732313 63.9351 BFGS: 28 16:59:51 -233.549473 61.5146 BFGS: 29 16:59:51 -231.406916 59.2043 BFGS: 30 16:59:51 -229.303229 56.9980 BFGS: 31 16:59:51 -227.237462 54.8907 BFGS: 32 16:59:51 -225.208572 52.8769 BFGS: 33 16:59:51 -223.215588 50.9516 BFGS: 34 16:59:51 -221.257512 49.1103 BFGS: 35 16:59:51 -219.333443 47.3486 BFGS: 36 16:59:51 -217.442694 45.6624 BFGS: 37 16:59:51 -215.584330 44.0476 BFGS: 38 16:59:52 -213.757387 42.5013 BFGS: 39 16:59:52 -211.961016 41.0196 BFGS: 40 16:59:52 -210.194685 39.5994 BFGS: 41 16:59:52 -208.457560 38.2376 BFGS: 42 16:59:52 -206.748628 36.9315 BFGS: 43 16:59:52 -205.067752 35.6783 BFGS: 44 16:59:52 -203.414094 34.4754 BFGS: 45 16:59:52 -201.787163 33.3199 BFGS: 46 16:59:52 -200.185590 32.2108 BFGS: 47 16:59:52 -198.609262 31.1453 BFGS: 48 16:59:52 -197.057586 30.1213 BFGS: 49 16:59:52 -195.530128 30.0356 BFGS: 50 16:59:52 -194.026132 29.0385 BFGS: 51 16:59:52 -192.544854 28.0803 BFGS: 52 16:59:52 -191.086193 27.1591 BFGS: 53 16:59:52 -189.649403 26.2732 BFGS: 54 16:59:52 -188.234045 25.4209 BFGS: 55 16:59:52 -186.839708 24.6008 BFGS: 56 16:59:52 -185.466162 23.8112 BFGS: 57 16:59:52 -184.112250 23.0514 BFGS: 58 16:59:52 -182.778075 22.3197 BFGS: 59 16:59:52 -181.463082 21.6150 BFGS: 60 16:59:52 -180.166954 20.9360 BFGS: 61 16:59:52 -178.889107 20.2817 BFGS: 62 16:59:52 -177.629312 19.6509 BFGS: 63 16:59:52 -176.387347 19.0425 BFGS: 64 16:59:52 -175.162373 18.4561 BFGS: 65 16:59:52 -173.954368 17.8905 BFGS: 66 16:59:52 -172.762899 17.3448 BFGS: 67 16:59:52 -171.587529 16.8182 BFGS: 68 16:59:52 -170.428189 16.3099 BFGS: 69 16:59:52 -169.284304 15.8192 BFGS: 70 16:59:52 -168.155760 15.3453 BFGS: 71 16:59:52 -167.042560 14.8871 BFGS: 72 16:59:52 -165.943505 14.4450 BFGS: 73 16:59:52 -164.858860 14.0179 BFGS: 74 16:59:52 -163.788292 13.6050 BFGS: 75 16:59:52 -162.731574 13.2060 BFGS: 76 16:59:52 -161.688369 12.8201 BFGS: 77 16:59:52 -160.658462 12.4470 BFGS: 78 16:59:52 -159.641634 12.0861 BFGS: 79 16:59:52 -158.637592 11.7370 BFGS: 80 16:59:52 -157.646174 11.3991 BFGS: 81 16:59:52 -156.666882 10.5883 BFGS: 82 16:59:52 -155.699829 10.2763 BFGS: 83 16:59:52 -154.744566 9.9743 BFGS: 84 16:59:52 -153.801047 10.1529 BFGS: 85 16:59:52 -152.868888 9.3990 BFGS: 86 16:59:52 -151.947958 9.1251 BFGS: 87 16:59:52 -151.038077 8.8599 BFGS: 88 16:59:52 -150.139058 9.0567 BFGS: 89 16:59:52 -149.250637 8.3541 BFGS: 90 16:59:52 -148.372635 8.1131 BFGS: 91 16:59:53 -147.505633 7.8788 BFGS: 92 16:59:53 -146.647927 7.6525 BFGS: 93 16:59:53 -145.800170 7.4332 BFGS: 94 16:59:53 -144.962180 7.2206 BFGS: 95 16:59:53 -144.133809 7.0145 BFGS: 96 16:59:53 -143.314865 6.8146 BFGS: 97 16:59:53 -142.505066 6.6208 BFGS: 98 16:59:53 -141.704435 6.4327 BFGS: 99 16:59:53 -140.912843 6.2503 BFGS: 100 16:59:53 -140.129891 6.0734 BFGS: 101 16:59:53 -139.355679 5.9017 BFGS: 102 16:59:53 -138.589970 5.7350 BFGS: 103 16:59:53 -137.832623 5.5733 BFGS: 104 16:59:53 -137.083690 5.4161 BFGS: 105 16:59:53 -136.342664 5.2637 BFGS: 106 16:59:53 -135.609605 5.1157 BFGS: 107 16:59:53 -134.884452 4.9719 BFGS: 108 16:59:53 -134.166981 5.2028 BFGS: 109 16:59:53 -133.457011 4.6968 BFGS: 110 16:59:53 -132.754630 4.5650 BFGS: 111 16:59:53 -132.059545 4.4370 BFGS: 112 16:59:53 -131.371702 4.3127 BFGS: 113 16:59:53 -130.691005 4.1918 BFGS: 114 16:59:53 -130.017342 4.4213 BFGS: 115 16:59:53 -129.350582 3.9602 BFGS: 116 16:59:53 -128.690627 3.8492 BFGS: 117 16:59:53 -128.037373 3.7413 BFGS: 118 16:59:53 -127.390710 3.6363 BFGS: 119 16:59:53 -126.750548 3.5343 BFGS: 120 16:59:53 -126.116781 3.4350 BFGS: 121 16:59:53 -125.489332 3.3385 BFGS: 122 16:59:53 -124.868758 3.2440 BFGS: 123 16:59:53 -124.253365 2.9435 BFGS: 124 16:59:53 -123.644263 2.8563 BFGS: 125 16:59:53 -123.041047 2.7715 BFGS: 126 16:59:53 -122.443720 2.6891 BFGS: 127 16:59:53 -121.852194 2.6088 BFGS: 128 16:59:53 -121.266317 2.5308 BFGS: 129 16:59:53 -120.686069 2.4548 BFGS: 130 16:59:53 -120.111363 2.3809 BFGS: 131 16:59:53 -119.542077 2.3090 BFGS: 132 16:59:53 -118.978194 2.2390 BFGS: 133 16:59:53 -118.419577 2.1709 BFGS: 134 16:59:53 -117.866204 2.1046 BFGS: 135 16:59:53 -117.317975 2.0400 BFGS: 136 16:59:53 -116.774812 1.9772 BFGS: 137 16:59:53 -116.236674 1.9160 BFGS: 138 16:59:53 -115.703471 1.8565 BFGS: 139 16:59:53 -115.175120 1.7985 BFGS: 140 16:59:53 -114.651586 1.7420 BFGS: 141 16:59:53 -114.132793 1.6870 BFGS: 142 16:59:53 -113.618676 1.6334 BFGS: 143 16:59:53 -113.109172 1.5812 BFGS: 144 16:59:53 -112.604213 1.5303 BFGS: 145 16:59:53 -112.103740 1.4808 BFGS: 146 16:59:54 -111.608046 1.4323 BFGS: 147 16:59:54 -111.116342 1.3853 BFGS: 148 16:59:54 -110.628951 1.3396 BFGS: 149 16:59:54 -110.145818 1.2949 BFGS: 150 16:59:54 -109.666889 1.2515 BFGS: 151 16:59:54 -109.192112 1.2091 BFGS: 152 16:59:54 -108.721436 1.1678 BFGS: 153 16:59:54 -108.254802 1.1276 BFGS: 154 16:59:54 -107.792141 1.0883 BFGS: 155 16:59:54 -107.333429 1.0501 BFGS: 156 16:59:54 -106.878615 1.0128 BFGS: 157 16:59:54 -106.427621 0.9764 BFGS: 158 16:59:54 -105.980433 0.9410 BFGS: 159 16:59:54 -105.536978 0.9065 BFGS: 160 16:59:54 -105.097228 0.8728 BFGS: 161 16:59:54 -104.661095 0.8399 BFGS: 162 16:59:54 -104.228625 0.8079 BFGS: 163 16:59:54 -103.799659 0.7766 BFGS: 164 16:59:54 -103.374234 0.7462 BFGS: 165 16:59:54 -102.952308 0.7164 BFGS: 166 16:59:54 -102.533768 0.6875 BFGS: 167 16:59:54 -102.118639 0.6592 BFGS: 168 16:59:54 -101.706997 0.4655 BFGS: 169 16:59:54 -101.298513 0.4397 BFGS: 170 16:59:54 -100.893330 0.4145 BFGS: 171 16:59:54 -100.491344 0.3900 BFGS: 172 16:59:54 -100.092574 0.3660 BFGS: 173 16:59:54 -99.696938 0.3427 BFGS: 174 16:59:54 -99.304432 0.3200 BFGS: 175 16:59:54 -98.914991 0.2979 BFGS: 176 16:59:54 -98.528607 0.2763 BFGS: 177 16:59:54 -98.145213 0.2552 BFGS: 178 16:59:54 -97.764816 0.2347 BFGS: 179 16:59:54 -97.387324 0.2148 BFGS: 180 16:59:54 -97.013478 0.1948 BFGS: 181 16:59:54 -96.641719 0.1759 BFGS: 182 16:59:54 -96.272796 0.1574 BFGS: 183 16:59:54 -95.906697 0.1394 BFGS: 184 16:59:54 -95.543363 0.1218 BFGS: 185 16:59:54 -95.182772 0.1047 BFGS: 186 16:59:54 -94.824905 0.0880 BFGS: 187 16:59:54 -94.469725 0.0717 BFGS: 188 16:59:54 -94.117180 0.0559 BFGS: 189 16:59:54 -93.767267 0.0404 BFGS: 190 16:59:54 -93.419951 0.0254 BFGS: 191 16:59:54 -93.075204 0.0107 BFGS: 192 16:59:54 -92.826384 0.0002 BFGS: 193 16:59:54 -92.820808 0.0000 BFGS: 194 16:59:54 -92.820756 0.0000 Minimization converged after 194 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.8790637604685545e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[12.802822651006723, -1.358777370280914e-31, -1.0181459569297293e-31], [-2.354968141264604e-31, 12.802822651006723, 1.7864411293680188e-16], [-5.269755196309926e-32, 1.7864411293680217e-16, 12.802822651006723]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.87906376e-11 4.87906376e-11 4.87906376e-11 -5.30565686e-27 9.79146736e-37 -7.80267792e-53] energy per atom = -23.205189060895837 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]] ========================================= Step Time Energy fmax BFGS: 0 16:59:56 -344.553650 289.2361 BFGS: 1 16:59:56 -340.299752 275.5099 BFGS: 2 16:59:56 -336.150194 262.5916 BFGS: 3 16:59:56 -332.099794 250.4238 BFGS: 4 16:59:56 -328.146038 238.9545 BFGS: 5 16:59:56 -324.285743 228.1354 BFGS: 6 16:59:56 -320.515323 217.9226 BFGS: 7 16:59:56 -316.831046 208.2760 BFGS: 8 16:59:56 -313.230733 199.1575 BFGS: 9 16:59:56 -309.711409 190.5320 BFGS: 10 16:59:56 -306.270079 182.3688 BFGS: 11 16:59:56 -302.904654 178.9572 BFGS: 12 16:59:56 -299.612280 171.2927 BFGS: 13 16:59:56 -296.390216 164.0319 BFGS: 14 16:59:56 -293.237071 157.1501 BFGS: 15 16:59:56 -290.150491 137.2919 BFGS: 16 16:59:56 -287.128081 131.5566 BFGS: 17 16:59:56 -284.167784 126.1128 BFGS: 18 16:59:56 -281.268307 120.9432 BFGS: 19 16:59:56 -278.427473 116.0312 BFGS: 20 16:59:56 -275.642925 111.3621 BFGS: 21 16:59:56 -272.913776 106.9213 BFGS: 22 16:59:56 -270.238171 102.6957 BFGS: 23 16:59:56 -267.614790 98.6727 BFGS: 24 16:59:56 -265.041384 94.8414 BFGS: 25 16:59:56 -262.517164 91.1905 BFGS: 26 16:59:56 -260.040537 87.7101 BFGS: 27 16:59:56 -257.610433 84.3908 BFGS: 28 16:59:56 -255.224995 81.2236 BFGS: 29 16:59:56 -252.883575 78.2006 BFGS: 30 16:59:56 -250.584435 75.3138 BFGS: 31 16:59:56 -248.327336 80.5705 BFGS: 32 16:59:56 -246.109858 69.9200 BFGS: 33 16:59:56 -243.931986 67.3996 BFGS: 34 16:59:56 -241.792353 64.9893 BFGS: 35 16:59:56 -239.689724 62.6830 BFGS: 36 16:59:56 -237.623442 60.4754 BFGS: 37 16:59:56 -235.592450 58.3615 BFGS: 38 16:59:56 -233.595945 56.3367 BFGS: 39 16:59:56 -231.632843 54.3965 BFGS: 40 16:59:56 -229.702650 52.5363 BFGS: 41 16:59:56 -227.804357 50.7529 BFGS: 42 16:59:56 -225.937084 49.0421 BFGS: 43 16:59:56 -224.100176 47.4006 BFGS: 44 16:59:57 -222.292889 45.8248 BFGS: 45 16:59:57 -220.514574 44.3119 BFGS: 46 16:59:57 -218.764420 42.8587 BFGS: 47 16:59:57 -217.041821 41.4625 BFGS: 48 16:59:57 -215.346385 40.1204 BFGS: 49 16:59:57 -213.677002 38.8304 BFGS: 50 16:59:57 -212.033325 37.5898 BFGS: 51 16:59:57 -210.415043 41.1555 BFGS: 52 16:59:57 -208.820506 35.2481 BFGS: 53 16:59:57 -207.250586 34.1429 BFGS: 54 16:59:57 -205.703986 33.0787 BFGS: 55 16:59:57 -204.180242 32.0539 BFGS: 56 16:59:57 -202.678837 31.0668 BFGS: 57 16:59:57 -201.199679 30.1150 BFGS: 58 16:59:57 -199.741554 29.1983 BFGS: 59 16:59:57 -198.304563 28.3145 BFGS: 60 16:59:57 -196.888175 27.4622 BFGS: 61 16:59:57 -195.491755 27.4613 BFGS: 62 16:59:57 -194.114977 26.6260 BFGS: 63 16:59:57 -192.757796 25.8202 BFGS: 64 16:59:57 -191.419083 25.0431 BFGS: 65 16:59:57 -190.098901 24.2934 BFGS: 66 16:59:57 -188.796877 23.5698 BFGS: 67 16:59:57 -187.512455 22.8714 BFGS: 68 16:59:57 -186.245432 22.1971 BFGS: 69 16:59:57 -184.995679 21.5456 BFGS: 70 16:59:57 -183.762378 20.9166 BFGS: 71 16:59:57 -182.545399 20.3089 BFGS: 72 16:59:57 -181.344347 19.7218 BFGS: 73 16:59:57 -180.159081 19.1542 BFGS: 74 16:59:57 -178.989145 18.6056 BFGS: 75 16:59:57 -177.834345 18.0751 BFGS: 76 16:59:57 -176.694664 17.5618 BFGS: 77 16:59:57 -175.569231 17.0656 BFGS: 78 16:59:57 -174.457914 16.5855 BFGS: 79 16:59:57 -173.360713 16.1210 BFGS: 80 16:59:57 -172.277142 15.6714 BFGS: 81 16:59:57 -171.207091 15.2361 BFGS: 82 16:59:57 -170.150174 14.8148 BFGS: 83 16:59:57 -169.106348 14.4067 BFGS: 84 16:59:57 -168.075212 14.0115 BFGS: 85 16:59:57 -167.056960 13.6281 BFGS: 86 16:59:57 -166.050534 13.2573 BFGS: 87 16:59:57 -165.056188 12.8978 BFGS: 88 16:59:57 -164.073627 12.5495 BFGS: 89 16:59:57 -163.102758 12.2118 BFGS: 90 16:59:57 -162.143268 11.8844 BFGS: 91 16:59:57 -161.195032 11.5669 BFGS: 92 16:59:57 -160.257852 11.2590 BFGS: 93 16:59:57 -159.331489 10.9603 BFGS: 94 16:59:57 -158.415853 10.6704 BFGS: 95 16:59:57 -157.510603 10.3893 BFGS: 96 16:59:57 -156.615629 10.1164 BFGS: 97 16:59:57 -155.730712 9.4126 BFGS: 98 16:59:57 -154.855806 9.1591 BFGS: 99 16:59:57 -153.990700 8.9130 BFGS: 100 16:59:57 -153.135159 8.6742 BFGS: 101 16:59:57 -152.289118 8.4424 BFGS: 102 16:59:57 -151.452396 8.6383 BFGS: 103 16:59:58 -150.624787 8.4161 BFGS: 104 16:59:58 -149.806140 7.7865 BFGS: 105 16:59:58 -148.996354 7.5803 BFGS: 106 16:59:58 -148.195949 7.3793 BFGS: 107 16:59:58 -147.403500 7.1848 BFGS: 108 16:59:58 -146.619240 6.9958 BFGS: 109 16:59:58 -145.843469 6.8121 BFGS: 110 16:59:58 -145.075792 6.6335 BFGS: 111 16:59:58 -144.316146 6.4600 BFGS: 112 16:59:58 -143.564506 6.2912 BFGS: 113 16:59:58 -142.820615 6.1272 BFGS: 114 16:59:58 -142.084344 5.9677 BFGS: 115 16:59:58 -141.355668 5.8125 BFGS: 116 16:59:58 -140.634471 5.6616 BFGS: 117 16:59:58 -139.920610 5.5148 BFGS: 118 16:59:58 -139.213919 5.3720 BFGS: 119 16:59:58 -138.514300 5.2330 BFGS: 120 16:59:58 -137.821703 5.0978 BFGS: 121 16:59:58 -137.136169 4.9661 BFGS: 122 16:59:58 -136.457242 4.8380 BFGS: 123 16:59:58 -135.785021 4.7134 BFGS: 124 16:59:58 -135.119395 4.5920 BFGS: 125 16:59:58 -134.460275 4.4739 BFGS: 126 16:59:58 -133.807556 4.3588 BFGS: 127 16:59:58 -133.161099 4.2468 BFGS: 128 16:59:58 -132.520864 4.1377 BFGS: 129 16:59:58 -131.886778 4.0314 BFGS: 130 16:59:58 -131.258745 3.9279 BFGS: 131 16:59:58 -130.636699 3.8271 BFGS: 132 16:59:58 -130.020431 3.7288 BFGS: 133 16:59:58 -129.409994 3.6331 BFGS: 134 16:59:58 -128.805308 3.5398 BFGS: 135 16:59:58 -128.206155 3.7568 BFGS: 136 16:59:58 -127.612627 3.3603 BFGS: 137 16:59:58 -127.024554 3.2739 BFGS: 138 16:59:58 -126.441857 3.1897 BFGS: 139 16:59:58 -125.864464 3.4030 BFGS: 140 16:59:58 -125.292374 3.0276 BFGS: 141 16:59:58 -124.726103 2.9490 BFGS: 142 16:59:58 -124.163996 2.6817 BFGS: 143 16:59:58 -123.607154 2.6089 BFGS: 144 16:59:58 -123.055318 2.5380 BFGS: 145 16:59:58 -122.508361 2.4688 BFGS: 146 16:59:58 -121.966251 2.4013 BFGS: 147 16:59:58 -121.428932 2.3355 BFGS: 148 16:59:58 -120.896342 2.2714 BFGS: 149 16:59:58 -120.368372 2.2088 BFGS: 150 16:59:58 -119.845001 2.1478 BFGS: 151 16:59:58 -119.326170 2.0883 BFGS: 152 16:59:58 -118.811818 2.0302 BFGS: 153 16:59:58 -118.301883 1.9735 BFGS: 154 16:59:58 -117.796306 1.9183 BFGS: 155 16:59:58 -117.295032 1.8643 BFGS: 156 16:59:58 -116.798009 1.8117 BFGS: 157 16:59:58 -116.305172 1.7604 BFGS: 158 16:59:58 -115.816481 1.7103 BFGS: 159 16:59:58 -115.331879 1.6614 BFGS: 160 16:59:58 -114.851317 1.6136 BFGS: 161 16:59:59 -114.374748 1.5671 BFGS: 162 16:59:59 -113.902121 1.5216 BFGS: 163 16:59:59 -113.433390 1.4772 BFGS: 164 16:59:59 -112.968477 1.4339 BFGS: 165 16:59:59 -112.507370 1.3916 BFGS: 166 16:59:59 -112.050022 1.3502 BFGS: 167 16:59:59 -111.596717 1.3097 BFGS: 168 16:59:59 -111.146691 1.2703 BFGS: 169 16:59:59 -110.700297 1.2319 BFGS: 170 16:59:59 -110.257457 1.1943 BFGS: 171 16:59:59 -109.818160 1.1577 BFGS: 172 16:59:59 -109.382345 1.1219 BFGS: 173 16:59:59 -108.949981 1.0869 BFGS: 174 16:59:59 -108.521018 1.0527 BFGS: 175 16:59:59 -108.095430 1.0194 BFGS: 176 16:59:59 -107.673153 0.9868 BFGS: 177 16:59:59 -107.254178 0.9549 BFGS: 178 16:59:59 -106.838443 0.9238 BFGS: 179 16:59:59 -106.425917 0.8934 BFGS: 180 16:59:59 -106.016574 0.8637 BFGS: 181 16:59:59 -105.610368 0.8347 BFGS: 182 16:59:59 -105.207253 0.8063 BFGS: 183 16:59:59 -104.807189 0.7786 BFGS: 184 16:59:59 -104.410185 0.7515 BFGS: 185 16:59:59 -104.016178 0.7250 BFGS: 186 16:59:59 -103.625135 0.6992 BFGS: 187 16:59:59 -103.237013 0.6739 BFGS: 188 16:59:59 -102.851792 0.6492 BFGS: 189 16:59:59 -102.469428 0.6250 BFGS: 190 16:59:59 -102.089901 0.6014 BFGS: 191 16:59:59 -101.713292 0.4264 BFGS: 192 16:59:59 -101.339340 0.4047 BFGS: 193 16:59:59 -100.968122 0.3835 BFGS: 194 16:59:59 -100.599616 0.3629 BFGS: 195 16:59:59 -100.233789 0.3427 BFGS: 196 16:59:59 -99.870615 0.3229 BFGS: 197 16:59:59 -99.510066 0.3037 BFGS: 198 16:59:59 -99.152113 0.2849 BFGS: 199 16:59:59 -98.796727 0.2665 BFGS: 200 16:59:59 -98.443886 0.2485 BFGS: 201 16:59:59 -98.093550 0.2310 BFGS: 202 16:59:59 -97.745685 0.2139 BFGS: 203 16:59:59 -97.400286 0.1971 BFGS: 204 16:59:59 -97.057324 0.1808 BFGS: 205 16:59:59 -96.717448 0.1644 BFGS: 206 16:59:59 -96.379223 0.1489 BFGS: 207 16:59:59 -96.043349 0.1337 BFGS: 208 16:59:59 -95.709823 0.1188 BFGS: 209 16:59:59 -95.378615 0.1043 BFGS: 210 16:59:59 -95.049675 0.0901 BFGS: 211 16:59:59 -94.723004 0.0762 BFGS: 212 16:59:59 -94.398583 0.0627 BFGS: 213 16:59:59 -94.076366 0.0495 BFGS: 214 16:59:59 -93.756346 0.0366 BFGS: 215 16:59:59 -93.438508 0.0239 BFGS: 216 16:59:59 -93.122800 0.0116 BFGS: 217 16:59:59 -92.827545 0.0003 BFGS: 218 16:59:59 -92.820830 0.0000 BFGS: 219 16:59:59 -92.820757 0.0000 Minimization converged after 219 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.7315481858200255e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.56528844e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[12.80282260225788, -1.1463732102120567e-31, -9.519562829972922e-33], [-8.317916938957153e-32, 12.80282260225788, -7.524596619693923e-17], [1.7619234898916329e-32, -7.52459661969393e-17, 12.80282260225788]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.73154819e-11 2.73154819e-11 2.73154819e-11 -4.64218928e-28 9.79146743e-38 -1.94732743e-54] energy per atom = -23.205189162986848 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]] ========================================= Step Time Energy fmax BFGS: 0 17:00:01 -330.000766 255.0571 BFGS: 1 17:00:01 -325.926728 242.9498 BFGS: 2 17:00:01 -321.952399 231.5538 BFGS: 3 17:00:01 -318.073204 220.8188 BFGS: 4 17:00:01 -314.286631 210.6996 BFGS: 5 17:00:01 -310.589298 201.1528 BFGS: 6 17:00:01 -306.977545 192.1411 BFGS: 7 17:00:01 -303.449133 188.1981 BFGS: 8 17:00:01 -300.000983 179.7781 BFGS: 9 17:00:01 -296.629625 171.8216 BFGS: 10 17:00:01 -293.334028 164.2976 BFGS: 11 17:00:01 -290.110670 143.2661 BFGS: 12 17:00:01 -286.957196 137.0252 BFGS: 13 17:00:01 -283.871606 131.1150 BFGS: 14 17:00:01 -280.851771 125.5149 BFGS: 15 17:00:01 -277.895460 120.2054 BFGS: 16 17:00:01 -275.000557 115.1693 BFGS: 17 17:00:01 -272.165713 110.3894 BFGS: 18 17:00:01 -269.388404 105.8505 BFGS: 19 17:00:01 -266.667229 101.5380 BFGS: 20 17:00:01 -264.000558 97.4390 BFGS: 21 17:00:01 -261.386770 93.5405 BFGS: 22 17:00:01 -258.824133 89.8312 BFGS: 23 17:00:01 -256.311479 86.2999 BFGS: 24 17:00:01 -253.846856 82.9370 BFGS: 25 17:00:01 -251.429258 79.7328 BFGS: 26 17:00:01 -249.057142 76.6782 BFGS: 27 17:00:01 -246.729541 73.7652 BFGS: 28 17:00:01 -244.445050 70.9858 BFGS: 29 17:00:01 -242.202593 68.3327 BFGS: 30 17:00:01 -240.000599 65.7996 BFGS: 31 17:00:01 -237.838604 63.3796 BFGS: 32 17:00:01 -235.715063 61.0668 BFGS: 33 17:00:01 -233.629157 58.8558 BFGS: 34 17:00:01 -231.579647 56.7411 BFGS: 35 17:00:01 -229.566013 54.7175 BFGS: 36 17:00:01 -227.587351 59.1289 BFGS: 37 17:00:01 -225.641697 50.9265 BFGS: 38 17:00:01 -223.729598 49.1502 BFGS: 39 17:00:01 -221.849449 47.4482 BFGS: 40 17:00:01 -220.000642 45.8167 BFGS: 41 17:00:02 -218.182718 49.8154 BFGS: 42 17:00:02 -216.394334 42.7515 BFGS: 43 17:00:02 -214.634978 41.3118 BFGS: 44 17:00:02 -212.904018 39.9298 BFGS: 45 17:00:02 -211.200766 38.6030 BFGS: 46 17:00:02 -209.524610 42.2325 BFGS: 47 17:00:02 -207.874617 36.1041 BFGS: 48 17:00:02 -206.250568 34.9274 BFGS: 49 17:00:02 -204.651559 33.7962 BFGS: 50 17:00:02 -203.077524 32.7083 BFGS: 51 17:00:02 -201.527563 31.6613 BFGS: 52 17:00:02 -200.000857 30.6545 BFGS: 53 17:00:02 -198.496938 29.6855 BFGS: 54 17:00:02 -197.015699 28.7526 BFGS: 55 17:00:02 -195.556333 28.7137 BFGS: 56 17:00:02 -194.118303 27.8023 BFGS: 57 17:00:02 -192.701532 26.9245 BFGS: 58 17:00:02 -191.305104 26.0793 BFGS: 59 17:00:02 -189.928757 25.2651 BFGS: 60 17:00:02 -188.572083 24.4806 BFGS: 61 17:00:02 -187.234655 23.7244 BFGS: 62 17:00:02 -185.916105 22.9954 BFGS: 63 17:00:02 -184.616302 22.2922 BFGS: 64 17:00:02 -183.334099 21.6143 BFGS: 65 17:00:02 -182.069650 20.9602 BFGS: 66 17:00:02 -180.822661 20.3291 BFGS: 67 17:00:02 -179.592411 19.7200 BFGS: 68 17:00:02 -178.379007 19.1320 BFGS: 69 17:00:02 -177.181793 18.5642 BFGS: 70 17:00:02 -176.000800 18.0156 BFGS: 71 17:00:02 -174.835210 17.4860 BFGS: 72 17:00:02 -173.684999 16.9742 BFGS: 73 17:00:02 -172.549765 16.4797 BFGS: 74 17:00:02 -171.429243 16.0016 BFGS: 75 17:00:02 -170.323235 15.5395 BFGS: 76 17:00:02 -169.231429 15.0926 BFGS: 77 17:00:02 -168.153468 14.6604 BFGS: 78 17:00:02 -167.089628 14.2418 BFGS: 79 17:00:02 -166.038674 13.8374 BFGS: 80 17:00:02 -165.000930 13.4460 BFGS: 81 17:00:02 -163.975969 13.0672 BFGS: 82 17:00:02 -162.963758 12.7004 BFGS: 83 17:00:02 -161.963924 12.3453 BFGS: 84 17:00:02 -160.976362 12.0014 BFGS: 85 17:00:02 -160.000671 11.6684 BFGS: 86 17:00:02 -159.036784 11.3457 BFGS: 87 17:00:02 -158.084571 11.0329 BFGS: 88 17:00:02 -157.143517 10.2656 BFGS: 89 17:00:02 -156.213701 10.4363 BFGS: 90 17:00:02 -155.294725 9.6951 BFGS: 91 17:00:02 -154.386576 9.4230 BFGS: 92 17:00:02 -153.488934 9.1593 BFGS: 93 17:00:02 -152.601687 8.9036 BFGS: 94 17:00:02 -151.724676 9.0965 BFGS: 95 17:00:02 -150.857664 8.4153 BFGS: 96 17:00:02 -150.000517 8.1821 BFGS: 97 17:00:02 -149.153034 7.9559 BFGS: 98 17:00:02 -148.314994 7.7365 BFGS: 99 17:00:02 -147.487113 7.5229 BFGS: 100 17:00:02 -146.667690 7.3164 BFGS: 101 17:00:03 -145.857368 7.1159 BFGS: 102 17:00:03 -145.055870 6.9213 BFGS: 103 17:00:03 -144.263138 6.7323 BFGS: 104 17:00:03 -143.479041 6.5488 BFGS: 105 17:00:03 -142.703425 6.3707 BFGS: 106 17:00:03 -141.936170 6.1976 BFGS: 107 17:00:03 -141.177270 6.4199 BFGS: 108 17:00:03 -140.426184 5.8663 BFGS: 109 17:00:03 -139.683177 5.7076 BFGS: 110 17:00:03 -138.947946 5.5534 BFGS: 111 17:00:03 -138.220424 5.4036 BFGS: 112 17:00:03 -137.500509 5.2580 BFGS: 113 17:00:03 -136.788241 5.1163 BFGS: 114 17:00:03 -136.083143 4.9787 BFGS: 115 17:00:03 -135.385211 4.8449 BFGS: 116 17:00:03 -134.694461 4.7148 BFGS: 117 17:00:03 -134.010742 4.5882 BFGS: 118 17:00:03 -133.333853 4.4652 BFGS: 119 17:00:03 -132.663869 4.3455 BFGS: 120 17:00:03 -132.000497 4.2290 BFGS: 121 17:00:03 -131.343802 4.1157 BFGS: 122 17:00:03 -130.693540 4.0054 BFGS: 123 17:00:03 -130.049772 3.8981 BFGS: 124 17:00:03 -129.412213 3.7937 BFGS: 125 17:00:03 -128.780942 3.6920 BFGS: 126 17:00:03 -128.155797 3.5931 BFGS: 127 17:00:03 -127.536656 3.4967 BFGS: 128 17:00:03 -126.923503 3.4029 BFGS: 129 17:00:03 -126.316234 3.3116 BFGS: 130 17:00:03 -125.714716 3.2226 BFGS: 131 17:00:03 -125.119589 3.1355 BFGS: 132 17:00:03 -124.529104 2.8505 BFGS: 133 17:00:03 -123.944413 2.7699 BFGS: 134 17:00:03 -123.365196 2.6914 BFGS: 135 17:00:03 -122.791370 2.6149 BFGS: 136 17:00:03 -122.222862 2.5404 BFGS: 137 17:00:03 -121.659586 2.4679 BFGS: 138 17:00:03 -121.101490 2.3972 BFGS: 139 17:00:03 -120.548486 2.3284 BFGS: 140 17:00:03 -120.000512 2.2613 BFGS: 141 17:00:03 -119.457509 2.1960 BFGS: 142 17:00:03 -118.919405 2.1323 BFGS: 143 17:00:03 -118.386114 2.0703 BFGS: 144 17:00:03 -117.857577 2.0098 BFGS: 145 17:00:03 -117.333750 1.9509 BFGS: 146 17:00:03 -116.814579 1.8934 BFGS: 147 17:00:03 -116.299947 1.8374 BFGS: 148 17:00:03 -115.789846 1.7829 BFGS: 149 17:00:03 -115.284217 1.7296 BFGS: 150 17:00:03 -114.782954 1.6778 BFGS: 151 17:00:03 -114.286067 1.6272 BFGS: 152 17:00:03 -113.793426 1.5779 BFGS: 153 17:00:03 -113.305049 1.5298 BFGS: 154 17:00:03 -112.820816 1.4829 BFGS: 155 17:00:03 -112.340724 1.4371 BFGS: 156 17:00:03 -111.865064 1.3923 BFGS: 157 17:00:03 -111.393015 1.3488 BFGS: 158 17:00:03 -110.924948 1.3063 BFGS: 159 17:00:03 -110.460799 1.2649 BFGS: 160 17:00:04 -110.000505 1.2245 BFGS: 161 17:00:04 -109.544044 1.1851 BFGS: 162 17:00:04 -109.091356 1.1467 BFGS: 163 17:00:04 -108.642401 1.1092 BFGS: 164 17:00:04 -108.197126 1.0726 BFGS: 165 17:00:04 -107.755485 1.0369 BFGS: 166 17:00:04 -107.317431 1.0020 BFGS: 167 17:00:04 -106.882928 0.9680 BFGS: 168 17:00:04 -106.451929 0.9348 BFGS: 169 17:00:04 -106.024394 0.9024 BFGS: 170 17:00:04 -105.600278 0.8707 BFGS: 171 17:00:04 -105.179539 0.8398 BFGS: 172 17:00:04 -104.762118 0.8097 BFGS: 173 17:00:04 -104.348031 0.7803 BFGS: 174 17:00:04 -103.937209 0.7515 BFGS: 175 17:00:04 -103.529608 0.7235 BFGS: 176 17:00:04 -103.125167 0.6961 BFGS: 177 17:00:04 -102.723877 0.6693 BFGS: 178 17:00:04 -102.325705 0.6432 BFGS: 179 17:00:04 -101.930617 0.6177 BFGS: 180 17:00:04 -101.538707 0.4346 BFGS: 181 17:00:04 -101.149662 0.4112 BFGS: 182 17:00:04 -100.763579 0.3884 BFGS: 183 17:00:04 -100.380441 0.3662 BFGS: 184 17:00:04 -100.000218 0.3445 BFGS: 185 17:00:04 -99.622852 0.3233 BFGS: 186 17:00:04 -99.248316 0.3027 BFGS: 187 17:00:04 -98.876601 0.2825 BFGS: 188 17:00:04 -98.507658 0.2629 BFGS: 189 17:00:04 -98.141443 0.2437 BFGS: 190 17:00:04 -97.777960 0.2249 BFGS: 191 17:00:04 -97.417148 0.2067 BFGS: 192 17:00:04 -97.058988 0.1888 BFGS: 193 17:00:04 -96.704138 0.1710 BFGS: 194 17:00:04 -96.351137 0.1541 BFGS: 195 17:00:04 -96.000730 0.1375 BFGS: 196 17:00:04 -95.652845 0.1214 BFGS: 197 17:00:04 -95.307493 0.1056 BFGS: 198 17:00:04 -94.964611 0.0903 BFGS: 199 17:00:04 -94.624206 0.0753 BFGS: 200 17:00:04 -94.286218 0.0606 BFGS: 201 17:00:04 -93.950659 0.0463 BFGS: 202 17:00:04 -93.617457 0.0324 BFGS: 203 17:00:04 -93.286630 0.0188 BFGS: 204 17:00:04 -92.958124 0.0055 BFGS: 205 17:00:04 -92.823110 0.0001 BFGS: 206 17:00:04 -92.820770 0.0000 BFGS: 207 17:00:04 -92.820757 0.0000 Minimization converged after 207 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.5031156449950663e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.36963435e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[12.802822597053664, -8.267295124171766e-33, -5.772804355894546e-31], [-7.128988615843719e-32, 12.802822597053664, -1.0653008679480149e-16], [6.110153961691102e-31, -1.0653008679480253e-16, 12.802822597053664]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [2.50311564e-11 2.50311564e-11 2.50311564e-11 5.67955089e-28 3.91658698e-37 3.19894239e-53] energy per atom = -23.205189173885636 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0