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 15:14:15 -315.291772 223.305077 BFGS: 1 15:14:15 -311.399530 212.697201 BFGS: 2 15:14:15 -307.601842 202.712226 BFGS: 3 15:14:15 -303.895713 193.305705 BFGS: 4 15:14:15 -300.278005 188.862165 BFGS: 5 15:14:15 -296.744965 180.117393 BFGS: 6 15:14:15 -293.294501 171.869803 BFGS: 7 15:14:15 -289.923158 149.556032 BFGS: 8 15:14:15 -286.628931 142.749720 BFGS: 9 15:14:15 -283.408104 136.320105 BFGS: 10 15:14:15 -280.259168 130.242615 BFGS: 11 15:14:15 -277.179423 124.494206 BFGS: 12 15:14:15 -274.166664 119.054215 BFGS: 13 15:14:15 -271.218540 113.902969 BFGS: 14 15:14:15 -268.333296 109.022045 BFGS: 15 15:14:15 -265.508959 104.395080 BFGS: 16 15:14:15 -262.743099 100.006214 BFGS: 17 15:14:15 -260.034323 95.841115 BFGS: 18 15:14:15 -257.381005 91.886146 BFGS: 19 15:14:15 -254.781231 88.128646 BFGS: 20 15:14:15 -252.233254 84.557332 BFGS: 21 15:14:15 -249.735913 81.160921 BFGS: 22 15:14:15 -247.288026 86.571438 BFGS: 23 15:14:15 -244.886730 74.853569 BFGS: 24 15:14:15 -242.532210 71.923859 BFGS: 25 15:14:15 -240.222411 69.132837 BFGS: 26 15:14:15 -237.956128 66.472387 BFGS: 27 15:14:15 -235.732313 63.935116 BFGS: 28 15:14:15 -233.549473 61.514606 BFGS: 29 15:14:15 -231.406916 59.204282 BFGS: 30 15:14:16 -229.303229 56.998015 BFGS: 31 15:14:16 -227.237462 54.890722 BFGS: 32 15:14:16 -225.208572 52.876901 BFGS: 33 15:14:16 -223.215588 50.951567 BFGS: 34 15:14:16 -221.257512 49.110259 BFGS: 35 15:14:16 -219.333443 47.348569 BFGS: 36 15:14:16 -217.442694 45.662388 BFGS: 37 15:14:16 -215.584330 44.047624 BFGS: 38 15:14:16 -213.757387 42.501273 BFGS: 39 15:14:16 -211.961016 41.019616 BFGS: 40 15:14:16 -210.194685 39.599408 BFGS: 41 15:14:16 -208.457560 38.237646 BFGS: 42 15:14:16 -206.748628 36.931530 BFGS: 43 15:14:16 -205.067752 35.678289 BFGS: 44 15:14:16 -203.414094 34.475411 BFGS: 45 15:14:16 -201.787163 33.319920 BFGS: 46 15:14:16 -200.185590 32.210840 BFGS: 47 15:14:16 -198.609262 31.145310 BFGS: 48 15:14:16 -197.057586 30.121309 BFGS: 49 15:14:16 -195.530128 30.035645 BFGS: 50 15:14:16 -194.026132 29.038460 BFGS: 51 15:14:16 -192.544854 28.080323 BFGS: 52 15:14:16 -191.086193 27.159100 BFGS: 53 15:14:16 -189.649403 26.273155 BFGS: 54 15:14:16 -188.234045 25.420902 BFGS: 55 15:14:16 -186.839708 24.600838 BFGS: 56 15:14:16 -185.466162 23.811231 BFGS: 57 15:14:16 -184.112250 23.051428 BFGS: 58 15:14:16 -182.778075 22.319749 BFGS: 59 15:14:16 -181.463082 21.614997 BFGS: 60 15:14:16 -180.166954 20.935984 BFGS: 61 15:14:16 -178.889107 20.281661 BFGS: 62 15:14:16 -177.629312 19.650936 BFGS: 63 15:14:16 -176.387347 19.042521 BFGS: 64 15:14:16 -175.162373 18.456149 BFGS: 65 15:14:16 -173.954368 17.890528 BFGS: 66 15:14:16 -172.762899 17.344826 BFGS: 67 15:14:16 -171.587529 16.818226 BFGS: 68 15:14:16 -170.428189 16.309919 BFGS: 69 15:14:16 -169.284304 15.819193 BFGS: 70 15:14:16 -168.155760 15.345317 BFGS: 71 15:14:16 -167.042560 14.887100 BFGS: 72 15:14:16 -165.943505 14.445028 BFGS: 73 15:14:16 -164.858860 14.017866 BFGS: 74 15:14:16 -163.788292 13.605033 BFGS: 75 15:14:16 -162.731574 13.205963 BFGS: 76 15:14:16 -161.688369 12.820136 BFGS: 77 15:14:16 -160.658462 12.447029 BFGS: 78 15:14:16 -159.641634 12.086148 BFGS: 79 15:14:16 -158.637592 11.737039 BFGS: 80 15:14:16 -157.646174 11.399144 BFGS: 81 15:14:16 -156.666882 10.588344 BFGS: 82 15:14:16 -155.699829 10.276253 BFGS: 83 15:14:16 -154.744566 9.974261 BFGS: 84 15:14:16 -153.801047 10.152944 BFGS: 85 15:14:16 -152.868888 9.399033 BFGS: 86 15:14:17 -151.947958 9.125106 BFGS: 87 15:14:17 -151.038077 8.859855 BFGS: 88 15:14:17 -150.139058 9.056749 BFGS: 89 15:14:17 -149.250637 8.354130 BFGS: 90 15:14:17 -148.372635 8.113071 BFGS: 91 15:14:17 -147.505633 7.878794 BFGS: 92 15:14:17 -146.647927 7.652528 BFGS: 93 15:14:17 -145.800170 7.433215 BFGS: 94 15:14:17 -144.962180 7.220611 BFGS: 95 15:14:17 -144.133809 7.014478 BFGS: 96 15:14:17 -143.314865 6.814593 BFGS: 97 15:14:17 -142.505066 6.620756 BFGS: 98 15:14:17 -141.704435 6.432735 BFGS: 99 15:14:17 -140.912843 6.250329 BFGS: 100 15:14:17 -140.129891 6.073373 BFGS: 101 15:14:17 -139.355679 5.901655 BFGS: 102 15:14:17 -138.589970 5.735006 BFGS: 103 15:14:17 -137.832623 5.573256 BFGS: 104 15:14:17 -137.083690 5.416088 BFGS: 105 15:14:17 -136.342664 5.263664 BFGS: 106 15:14:17 -135.609605 5.115663 BFGS: 107 15:14:17 -134.884452 4.971929 BFGS: 108 15:14:17 -134.166981 5.202847 BFGS: 109 15:14:17 -133.457011 4.696750 BFGS: 110 15:14:17 -132.754630 4.565021 BFGS: 111 15:14:17 -132.059545 4.437041 BFGS: 112 15:14:17 -131.371702 4.312684 BFGS: 113 15:14:17 -130.691005 4.191829 BFGS: 114 15:14:17 -130.017342 4.421347 BFGS: 115 15:14:17 -129.350582 3.960187 BFGS: 116 15:14:17 -128.690627 3.849189 BFGS: 117 15:14:17 -128.037373 3.741270 BFGS: 118 15:14:17 -127.390710 3.636334 BFGS: 119 15:14:17 -126.750548 3.534288 BFGS: 120 15:14:17 -126.116781 3.435040 BFGS: 121 15:14:17 -125.489332 3.338502 BFGS: 122 15:14:17 -124.868758 3.244043 BFGS: 123 15:14:17 -124.253365 2.943511 BFGS: 124 15:14:17 -123.644263 2.856330 BFGS: 125 15:14:17 -123.041047 2.771543 BFGS: 126 15:14:17 -122.443720 2.689065 BFGS: 127 15:14:17 -121.852194 2.608828 BFGS: 128 15:14:17 -121.266317 2.530772 BFGS: 129 15:14:17 -120.686069 2.454823 BFGS: 130 15:14:17 -120.111363 2.380919 BFGS: 131 15:14:17 -119.542077 2.309005 BFGS: 132 15:14:17 -118.978194 2.239013 BFGS: 133 15:14:17 -118.419577 2.170894 BFGS: 134 15:14:17 -117.866204 2.104586 BFGS: 135 15:14:17 -117.317975 2.040040 BFGS: 136 15:14:17 -116.774812 1.977203 BFGS: 137 15:14:17 -116.236674 1.916023 BFGS: 138 15:14:17 -115.703471 1.856454 BFGS: 139 15:14:17 -115.175120 1.798451 BFGS: 140 15:14:17 -114.651586 1.741965 BFGS: 141 15:14:17 -114.132793 1.686953 BFGS: 142 15:14:17 -113.618676 1.633373 BFGS: 143 15:14:17 -113.109172 1.581184 BFGS: 144 15:14:18 -112.604213 1.530347 BFGS: 145 15:14:18 -112.103740 1.480824 BFGS: 146 15:14:18 -111.608046 1.432321 BFGS: 147 15:14:18 -111.116342 1.385336 BFGS: 148 15:14:18 -110.628951 1.339555 BFGS: 149 15:14:18 -110.145818 1.294943 BFGS: 150 15:14:18 -109.666889 1.251468 BFGS: 151 15:14:18 -109.192112 1.209099 BFGS: 152 15:14:18 -108.721436 1.167802 BFGS: 153 15:14:18 -108.254802 1.127552 BFGS: 154 15:14:18 -107.792141 1.088320 BFGS: 155 15:14:18 -107.333429 1.050075 BFGS: 156 15:14:18 -106.878615 1.012790 BFGS: 157 15:14:18 -106.427621 0.976443 BFGS: 158 15:14:18 -105.980433 0.941004 BFGS: 159 15:14:18 -105.536978 0.906452 BFGS: 160 15:14:18 -105.097228 0.872760 BFGS: 161 15:14:18 -104.661095 0.839911 BFGS: 162 15:14:18 -104.228625 0.807869 BFGS: 163 15:14:18 -103.799659 0.776630 BFGS: 164 15:14:18 -103.374234 0.746160 BFGS: 165 15:14:18 -102.952308 0.716438 BFGS: 166 15:14:18 -102.533768 0.687456 BFGS: 167 15:14:18 -102.118639 0.659183 BFGS: 168 15:14:18 -101.706997 0.465530 BFGS: 169 15:14:18 -101.298513 0.439693 BFGS: 170 15:14:18 -100.893330 0.414508 BFGS: 171 15:14:18 -100.491344 0.389968 BFGS: 172 15:14:18 -100.092574 0.366047 BFGS: 173 15:14:18 -99.696938 0.342736 BFGS: 174 15:14:18 -99.304432 0.320014 BFGS: 175 15:14:18 -98.914991 0.297870 BFGS: 176 15:14:18 -98.528607 0.276284 BFGS: 177 15:14:18 -98.145213 0.255247 BFGS: 178 15:14:18 -97.764816 0.234738 BFGS: 179 15:14:18 -97.387324 0.214753 BFGS: 180 15:14:18 -97.013478 0.194813 BFGS: 181 15:14:18 -96.641719 0.175858 BFGS: 182 15:14:18 -96.272796 0.157382 BFGS: 183 15:14:18 -95.906697 0.139367 BFGS: 184 15:14:18 -95.543363 0.121809 BFGS: 185 15:14:18 -95.182772 0.104692 BFGS: 186 15:14:18 -94.824905 0.088005 BFGS: 187 15:14:18 -94.469725 0.071737 BFGS: 188 15:14:18 -94.117180 0.055882 BFGS: 189 15:14:18 -93.767267 0.040425 BFGS: 190 15:14:18 -93.419951 0.025358 BFGS: 191 15:14:18 -93.075204 0.010669 BFGS: 192 15:14:18 -92.826384 0.000235 BFGS: 193 15:14:18 -92.820808 0.000002 BFGS: 194 15:14:18 -92.820756 0.000000 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 15:14:20 -344.553650 289.236135 BFGS: 1 15:14:20 -340.299752 275.509892 BFGS: 2 15:14:20 -336.150194 262.591576 BFGS: 3 15:14:20 -332.099794 250.423841 BFGS: 4 15:14:20 -328.146038 238.954454 BFGS: 5 15:14:20 -324.285743 228.135440 BFGS: 6 15:14:20 -320.515323 217.922552 BFGS: 7 15:14:20 -316.831046 208.275964 BFGS: 8 15:14:20 -313.230733 199.157510 BFGS: 9 15:14:20 -309.711409 190.532047 BFGS: 10 15:14:20 -306.270079 182.368758 BFGS: 11 15:14:20 -302.904654 178.957164 BFGS: 12 15:14:20 -299.612280 171.292697 BFGS: 13 15:14:20 -296.390216 164.031881 BFGS: 14 15:14:20 -293.237071 157.150124 BFGS: 15 15:14:20 -290.150491 137.291915 BFGS: 16 15:14:20 -287.128081 131.556576 BFGS: 17 15:14:20 -284.167784 126.112839 BFGS: 18 15:14:20 -281.268307 120.943223 BFGS: 19 15:14:20 -278.427473 116.031156 BFGS: 20 15:14:20 -275.642925 111.362055 BFGS: 21 15:14:20 -272.913776 106.921257 BFGS: 22 15:14:20 -270.238171 102.695691 BFGS: 23 15:14:20 -267.614790 98.672749 BFGS: 24 15:14:20 -265.041384 94.841382 BFGS: 25 15:14:20 -262.517164 91.190475 BFGS: 26 15:14:20 -260.040537 87.710143 BFGS: 27 15:14:20 -257.610433 84.390833 BFGS: 28 15:14:20 -255.224995 81.223632 BFGS: 29 15:14:20 -252.883575 78.200557 BFGS: 30 15:14:20 -250.584435 75.313751 BFGS: 31 15:14:20 -248.327336 80.570450 BFGS: 32 15:14:20 -246.109858 69.919979 BFGS: 33 15:14:20 -243.931986 67.399603 BFGS: 34 15:14:20 -241.792353 64.989297 BFGS: 35 15:14:20 -239.689724 62.683039 BFGS: 36 15:14:20 -237.623442 60.475357 BFGS: 37 15:14:20 -235.592450 58.361549 BFGS: 38 15:14:20 -233.595945 56.336724 BFGS: 39 15:14:20 -231.632843 54.396467 BFGS: 40 15:14:20 -229.702650 52.536344 BFGS: 41 15:14:20 -227.804357 50.752885 BFGS: 42 15:14:20 -225.937084 49.042144 BFGS: 43 15:14:20 -224.100176 47.400588 BFGS: 44 15:14:20 -222.292889 45.824844 BFGS: 45 15:14:20 -220.514574 44.311886 BFGS: 46 15:14:21 -218.764420 42.858720 BFGS: 47 15:14:21 -217.041821 41.462531 BFGS: 48 15:14:21 -215.346385 40.120383 BFGS: 49 15:14:21 -213.677002 38.830379 BFGS: 50 15:14:21 -212.033325 37.589806 BFGS: 51 15:14:21 -210.415043 41.155498 BFGS: 52 15:14:21 -208.820506 35.248147 BFGS: 53 15:14:21 -207.250586 34.142868 BFGS: 54 15:14:21 -205.703986 33.078743 BFGS: 55 15:14:21 -204.180242 32.053948 BFGS: 56 15:14:21 -202.678837 31.066764 BFGS: 57 15:14:21 -201.199679 30.115034 BFGS: 58 15:14:21 -199.741554 29.198310 BFGS: 59 15:14:21 -198.304563 28.314495 BFGS: 60 15:14:21 -196.888175 27.462203 BFGS: 61 15:14:21 -195.491755 27.461342 BFGS: 62 15:14:21 -194.114977 26.626031 BFGS: 63 15:14:21 -192.757796 25.820193 BFGS: 64 15:14:21 -191.419083 25.043143 BFGS: 65 15:14:21 -190.098901 24.293401 BFGS: 66 15:14:21 -188.796877 23.569840 BFGS: 67 15:14:21 -187.512455 22.871407 BFGS: 68 15:14:21 -186.245432 22.197071 BFGS: 69 15:14:21 -184.995679 21.545591 BFGS: 70 15:14:21 -183.762378 20.916614 BFGS: 71 15:14:21 -182.545399 20.308948 BFGS: 72 15:14:21 -181.344347 19.721767 BFGS: 73 15:14:21 -180.159081 19.154226 BFGS: 74 15:14:21 -178.989145 18.605588 BFGS: 75 15:14:21 -177.834345 18.075107 BFGS: 76 15:14:21 -176.694664 17.561765 BFGS: 77 15:14:21 -175.569231 17.065556 BFGS: 78 15:14:21 -174.457914 16.585498 BFGS: 79 15:14:21 -173.360713 16.120951 BFGS: 80 15:14:21 -172.277142 15.671352 BFGS: 81 15:14:21 -171.207091 15.236130 BFGS: 82 15:14:21 -170.150174 14.814757 BFGS: 83 15:14:21 -169.106348 14.406697 BFGS: 84 15:14:21 -168.075212 14.011473 BFGS: 85 15:14:21 -167.056960 13.628140 BFGS: 86 15:14:21 -166.050534 13.257260 BFGS: 87 15:14:21 -165.056188 12.897848 BFGS: 88 15:14:21 -164.073627 12.549509 BFGS: 89 15:14:21 -163.102758 12.211817 BFGS: 90 15:14:21 -162.143268 11.884421 BFGS: 91 15:14:21 -161.195032 11.566935 BFGS: 92 15:14:21 -160.257852 11.259012 BFGS: 93 15:14:21 -159.331489 10.960326 BFGS: 94 15:14:21 -158.415853 10.670443 BFGS: 95 15:14:21 -157.510603 10.389273 BFGS: 96 15:14:21 -156.615629 10.116406 BFGS: 97 15:14:21 -155.730712 9.412559 BFGS: 98 15:14:21 -154.855806 9.159063 BFGS: 99 15:14:21 -153.990700 8.913036 BFGS: 100 15:14:21 -153.135159 8.674235 BFGS: 101 15:14:21 -152.289118 8.442405 BFGS: 102 15:14:21 -151.452396 8.638280 BFGS: 103 15:14:21 -150.624787 8.416114 BFGS: 104 15:14:22 -149.806140 7.786473 BFGS: 105 15:14:22 -148.996354 7.580293 BFGS: 106 15:14:22 -148.195949 7.379301 BFGS: 107 15:14:22 -147.403500 7.184768 BFGS: 108 15:14:22 -146.619240 6.995766 BFGS: 109 15:14:22 -145.843469 6.812066 BFGS: 110 15:14:22 -145.075792 6.633526 BFGS: 111 15:14:22 -144.316146 6.459973 BFGS: 112 15:14:22 -143.564506 6.291237 BFGS: 113 15:14:22 -142.820615 6.127179 BFGS: 114 15:14:22 -142.084344 5.967651 BFGS: 115 15:14:22 -141.355668 5.812501 BFGS: 116 15:14:22 -140.634471 5.661590 BFGS: 117 15:14:22 -139.920610 5.514790 BFGS: 118 15:14:22 -139.213919 5.371978 BFGS: 119 15:14:22 -138.514300 5.233029 BFGS: 120 15:14:22 -137.821703 5.097817 BFGS: 121 15:14:22 -137.136169 4.966091 BFGS: 122 15:14:22 -136.457242 4.838034 BFGS: 123 15:14:22 -135.785021 4.713380 BFGS: 124 15:14:22 -135.119395 4.592029 BFGS: 125 15:14:22 -134.460275 4.473880 BFGS: 126 15:14:22 -133.807556 4.358837 BFGS: 127 15:14:22 -133.161099 4.246812 BFGS: 128 15:14:22 -132.520864 4.137710 BFGS: 129 15:14:22 -131.886778 4.031442 BFGS: 130 15:14:22 -131.258745 3.927925 BFGS: 131 15:14:22 -130.636699 3.827076 BFGS: 132 15:14:22 -130.020431 3.728830 BFGS: 133 15:14:22 -129.409994 3.633096 BFGS: 134 15:14:22 -128.805308 3.539800 BFGS: 135 15:14:22 -128.206155 3.756816 BFGS: 136 15:14:22 -127.612627 3.360272 BFGS: 137 15:14:22 -127.024554 3.273894 BFGS: 138 15:14:22 -126.441857 3.189692 BFGS: 139 15:14:22 -125.864464 3.402998 BFGS: 140 15:14:22 -125.292374 3.027564 BFGS: 141 15:14:22 -124.726103 2.949024 BFGS: 142 15:14:22 -124.163996 2.681731 BFGS: 143 15:14:22 -123.607154 2.608944 BFGS: 144 15:14:22 -123.055318 2.537978 BFGS: 145 15:14:22 -122.508361 2.468790 BFGS: 146 15:14:22 -121.966251 2.401326 BFGS: 147 15:14:22 -121.428932 2.335538 BFGS: 148 15:14:22 -120.896342 2.271379 BFGS: 149 15:14:22 -120.368372 2.208809 BFGS: 150 15:14:22 -119.845001 2.147781 BFGS: 151 15:14:22 -119.326170 2.088252 BFGS: 152 15:14:22 -118.811818 2.030181 BFGS: 153 15:14:22 -118.301883 1.973531 BFGS: 154 15:14:22 -117.796306 1.918261 BFGS: 155 15:14:22 -117.295032 1.864335 BFGS: 156 15:14:22 -116.798009 1.811716 BFGS: 157 15:14:22 -116.305172 1.760372 BFGS: 158 15:14:22 -115.816481 1.710266 BFGS: 159 15:14:22 -115.331879 1.661365 BFGS: 160 15:14:22 -114.851317 1.613638 BFGS: 161 15:14:22 -114.374748 1.567053 BFGS: 162 15:14:23 -113.902121 1.521581 BFGS: 163 15:14:23 -113.433390 1.477190 BFGS: 164 15:14:23 -112.968477 1.433858 BFGS: 165 15:14:23 -112.507370 1.391552 BFGS: 166 15:14:23 -112.050022 1.350246 BFGS: 167 15:14:23 -111.596717 1.309681 BFGS: 168 15:14:23 -111.146691 1.270318 BFGS: 169 15:14:23 -110.700297 1.231877 BFGS: 170 15:14:23 -110.257457 1.194339 BFGS: 171 15:14:23 -109.818160 1.157676 BFGS: 172 15:14:23 -109.382345 1.121868 BFGS: 173 15:14:23 -108.949981 1.086892 BFGS: 174 15:14:23 -108.521018 1.052729 BFGS: 175 15:14:23 -108.095430 1.019356 BFGS: 176 15:14:23 -107.673153 0.986756 BFGS: 177 15:14:23 -107.254178 0.954907 BFGS: 178 15:14:23 -106.838443 0.923792 BFGS: 179 15:14:23 -106.425917 0.893392 BFGS: 180 15:14:23 -106.016574 0.863688 BFGS: 181 15:14:23 -105.610368 0.834664 BFGS: 182 15:14:23 -105.207253 0.806304 BFGS: 183 15:14:23 -104.807189 0.778594 BFGS: 184 15:14:23 -104.410185 0.751510 BFGS: 185 15:14:23 -104.016178 0.725041 BFGS: 186 15:14:23 -103.625135 0.699173 BFGS: 187 15:14:23 -103.237013 0.673891 BFGS: 188 15:14:23 -102.851792 0.649180 BFGS: 189 15:14:23 -102.469428 0.625028 BFGS: 190 15:14:23 -102.089901 0.601420 BFGS: 191 15:14:23 -101.713292 0.426360 BFGS: 192 15:14:23 -101.339340 0.404691 BFGS: 193 15:14:23 -100.968122 0.383528 BFGS: 194 15:14:23 -100.599616 0.362857 BFGS: 195 15:14:23 -100.233789 0.342668 BFGS: 196 15:14:23 -99.870615 0.322947 BFGS: 197 15:14:23 -99.510066 0.303684 BFGS: 198 15:14:23 -99.152113 0.284869 BFGS: 199 15:14:23 -98.796727 0.266489 BFGS: 200 15:14:23 -98.443886 0.248535 BFGS: 201 15:14:23 -98.093550 0.230999 BFGS: 202 15:14:23 -97.745685 0.213870 BFGS: 203 15:14:23 -97.400286 0.197137 BFGS: 204 15:14:23 -97.057324 0.180791 BFGS: 205 15:14:23 -96.717448 0.164431 BFGS: 206 15:14:23 -96.379223 0.148861 BFGS: 207 15:14:23 -96.043349 0.133651 BFGS: 208 15:14:23 -95.709823 0.118790 BFGS: 209 15:14:23 -95.378615 0.104271 BFGS: 210 15:14:23 -95.049675 0.090089 BFGS: 211 15:14:23 -94.723004 0.076234 BFGS: 212 15:14:23 -94.398583 0.062696 BFGS: 213 15:14:23 -94.076366 0.049473 BFGS: 214 15:14:23 -93.756346 0.036555 BFGS: 215 15:14:23 -93.438508 0.023933 BFGS: 216 15:14:23 -93.122800 0.011605 BFGS: 217 15:14:23 -92.827545 0.000259 BFGS: 218 15:14:23 -92.820830 0.000003 BFGS: 219 15:14:23 -92.820757 0.000000 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 15:14:25 -330.000766 255.057081 BFGS: 1 15:14:25 -325.926728 242.949765 BFGS: 2 15:14:25 -321.952399 231.553841 BFGS: 3 15:14:25 -318.073204 220.818836 BFGS: 4 15:14:25 -314.286631 210.699575 BFGS: 5 15:14:25 -310.589298 201.152816 BFGS: 6 15:14:25 -306.977545 192.141088 BFGS: 7 15:14:25 -303.449133 188.198070 BFGS: 8 15:14:25 -300.000983 179.778051 BFGS: 9 15:14:25 -296.629625 171.821556 BFGS: 10 15:14:25 -293.334028 164.297607 BFGS: 11 15:14:25 -290.110670 143.266101 BFGS: 12 15:14:25 -286.957196 137.025174 BFGS: 13 15:14:25 -283.871606 131.114962 BFGS: 14 15:14:25 -280.851771 125.514908 BFGS: 15 15:14:25 -277.895460 120.205433 BFGS: 16 15:14:25 -275.000557 115.169262 BFGS: 17 15:14:25 -272.165713 110.389394 BFGS: 18 15:14:25 -269.388404 105.850508 BFGS: 19 15:14:25 -266.667229 101.538041 BFGS: 20 15:14:25 -264.000558 97.438961 BFGS: 21 15:14:25 -261.386770 93.540472 BFGS: 22 15:14:25 -258.824133 89.831201 BFGS: 23 15:14:25 -256.311479 86.299934 BFGS: 24 15:14:25 -253.846856 82.937048 BFGS: 25 15:14:25 -251.429258 79.732774 BFGS: 26 15:14:25 -249.057142 76.678189 BFGS: 27 15:14:25 -246.729541 73.765156 BFGS: 28 15:14:25 -244.445050 70.985848 BFGS: 29 15:14:25 -242.202593 68.332691 BFGS: 30 15:14:25 -240.000599 65.799566 BFGS: 31 15:14:25 -237.838604 63.379613 BFGS: 32 15:14:25 -235.715063 61.066810 BFGS: 33 15:14:25 -233.629157 58.855775 BFGS: 34 15:14:25 -231.579647 56.741072 BFGS: 35 15:14:25 -229.566013 54.717475 BFGS: 36 15:14:25 -227.587351 59.128947 BFGS: 37 15:14:25 -225.641697 50.926485 BFGS: 38 15:14:25 -223.729598 49.150156 BFGS: 39 15:14:25 -221.849449 47.448172 BFGS: 40 15:14:25 -220.000642 45.816733 BFGS: 41 15:14:26 -218.182718 49.815441 BFGS: 42 15:14:26 -216.394334 42.751524 BFGS: 43 15:14:26 -214.634978 41.311775 BFGS: 44 15:14:26 -212.904018 39.929836 BFGS: 45 15:14:26 -211.200766 38.602957 BFGS: 46 15:14:26 -209.524610 42.232477 BFGS: 47 15:14:26 -207.874617 36.104146 BFGS: 48 15:14:26 -206.250568 34.927413 BFGS: 49 15:14:26 -204.651559 33.796183 BFGS: 50 15:14:26 -203.077524 32.708301 BFGS: 51 15:14:26 -201.527563 31.661332 BFGS: 52 15:14:26 -200.000857 30.654542 BFGS: 53 15:14:26 -198.496938 29.685544 BFGS: 54 15:14:26 -197.015699 28.752615 BFGS: 55 15:14:26 -195.556333 28.713741 BFGS: 56 15:14:26 -194.118303 27.802318 BFGS: 57 15:14:26 -192.701532 26.924484 BFGS: 58 15:14:26 -191.305104 26.079307 BFGS: 59 15:14:26 -189.928757 25.265110 BFGS: 60 15:14:26 -188.572083 24.480558 BFGS: 61 15:14:26 -187.234655 23.724394 BFGS: 62 15:14:26 -185.916105 22.995410 BFGS: 63 15:14:26 -184.616302 22.292189 BFGS: 64 15:14:26 -183.334099 21.614259 BFGS: 65 15:14:26 -182.069650 20.960236 BFGS: 66 15:14:26 -180.822661 20.329131 BFGS: 67 15:14:26 -179.592411 19.720039 BFGS: 68 15:14:26 -178.379007 19.132016 BFGS: 69 15:14:26 -177.181793 18.564244 BFGS: 70 15:14:26 -176.000800 18.015602 BFGS: 71 15:14:26 -174.835210 17.485954 BFGS: 72 15:14:26 -173.684999 16.974202 BFGS: 73 15:14:26 -172.549765 16.479655 BFGS: 74 15:14:26 -171.429243 16.001641 BFGS: 75 15:14:26 -170.323235 15.539497 BFGS: 76 15:14:26 -169.231429 15.092617 BFGS: 77 15:14:26 -168.153468 14.660422 BFGS: 78 15:14:26 -167.089628 14.241822 BFGS: 79 15:14:26 -166.038674 13.837382 BFGS: 80 15:14:26 -165.000930 13.445986 BFGS: 81 15:14:26 -163.975969 13.067164 BFGS: 82 15:14:26 -162.963758 12.700423 BFGS: 83 15:14:26 -161.963924 12.345331 BFGS: 84 15:14:26 -160.976362 12.001442 BFGS: 85 15:14:26 -160.000671 11.668366 BFGS: 86 15:14:26 -159.036784 11.345688 BFGS: 87 15:14:26 -158.084571 11.032927 BFGS: 88 15:14:26 -157.143517 10.265581 BFGS: 89 15:14:26 -156.213701 10.436287 BFGS: 90 15:14:26 -155.294725 9.695122 BFGS: 91 15:14:26 -154.386576 9.423032 BFGS: 92 15:14:26 -153.488934 9.159301 BFGS: 93 15:14:26 -152.601687 8.903620 BFGS: 94 15:14:26 -151.724676 9.096462 BFGS: 95 15:14:26 -150.857664 8.415294 BFGS: 96 15:14:26 -150.000517 8.182117 BFGS: 97 15:14:26 -149.153034 7.955933 BFGS: 98 15:14:26 -148.314994 7.736505 BFGS: 99 15:14:27 -147.487113 7.522910 BFGS: 100 15:14:27 -146.667690 7.316354 BFGS: 101 15:14:27 -145.857368 7.115865 BFGS: 102 15:14:27 -145.055870 6.921253 BFGS: 103 15:14:27 -144.263138 6.732311 BFGS: 104 15:14:27 -143.479041 6.548848 BFGS: 105 15:14:27 -142.703425 6.370685 BFGS: 106 15:14:27 -141.936170 6.197643 BFGS: 107 15:14:27 -141.177270 6.419910 BFGS: 108 15:14:27 -140.426184 5.866262 BFGS: 109 15:14:27 -139.683177 5.707605 BFGS: 110 15:14:27 -138.947946 5.553439 BFGS: 111 15:14:27 -138.220424 5.403613 BFGS: 112 15:14:27 -137.500509 5.257987 BFGS: 113 15:14:27 -136.788241 5.116285 BFGS: 114 15:14:27 -136.083143 4.978674 BFGS: 115 15:14:27 -135.385211 4.844882 BFGS: 116 15:14:27 -134.694461 4.714773 BFGS: 117 15:14:27 -134.010742 4.588238 BFGS: 118 15:14:27 -133.333853 4.465173 BFGS: 119 15:14:27 -132.663869 4.345451 BFGS: 120 15:14:27 -132.000497 4.228991 BFGS: 121 15:14:27 -131.343802 4.115671 BFGS: 122 15:14:27 -130.693540 4.005412 BFGS: 123 15:14:27 -130.049772 3.898103 BFGS: 124 15:14:27 -129.412213 3.793675 BFGS: 125 15:14:27 -128.780942 3.692020 BFGS: 126 15:14:27 -128.155797 3.593064 BFGS: 127 15:14:27 -127.536656 3.496728 BFGS: 128 15:14:27 -126.923503 3.402926 BFGS: 129 15:14:27 -126.316234 3.311583 BFGS: 130 15:14:27 -125.714716 3.222633 BFGS: 131 15:14:27 -125.119589 3.135455 BFGS: 132 15:14:27 -124.529104 2.850510 BFGS: 133 15:14:27 -123.944413 2.769880 BFGS: 134 15:14:27 -123.365196 2.691362 BFGS: 135 15:14:27 -122.791370 2.614896 BFGS: 136 15:14:27 -122.222862 2.540423 BFGS: 137 15:14:27 -121.659586 2.467885 BFGS: 138 15:14:27 -121.101490 2.397224 BFGS: 139 15:14:27 -120.548486 2.328388 BFGS: 140 15:14:27 -120.000512 2.261325 BFGS: 141 15:14:27 -119.457509 2.195981 BFGS: 142 15:14:27 -118.919405 2.132310 BFGS: 143 15:14:27 -118.386114 2.070265 BFGS: 144 15:14:27 -117.857577 2.009801 BFGS: 145 15:14:27 -117.333750 1.950870 BFGS: 146 15:14:27 -116.814579 1.893428 BFGS: 147 15:14:27 -116.299947 1.837441 BFGS: 148 15:14:27 -115.789846 1.782861 BFGS: 149 15:14:27 -115.284217 1.729649 BFGS: 150 15:14:27 -114.782954 1.677774 BFGS: 151 15:14:27 -114.286067 1.627190 BFGS: 152 15:14:27 -113.793426 1.577871 BFGS: 153 15:14:27 -113.305049 1.529772 BFGS: 154 15:14:27 -112.820816 1.482870 BFGS: 155 15:14:27 -112.340724 1.437125 BFGS: 156 15:14:27 -111.865064 1.392252 BFGS: 157 15:14:28 -111.393015 1.348755 BFGS: 158 15:14:28 -110.924948 1.306323 BFGS: 159 15:14:28 -110.460799 1.264929 BFGS: 160 15:14:28 -110.000505 1.224547 BFGS: 161 15:14:28 -109.544044 1.185146 BFGS: 162 15:14:28 -109.091356 1.146703 BFGS: 163 15:14:28 -108.642401 1.109191 BFGS: 164 15:14:28 -108.197126 1.072586 BFGS: 165 15:14:28 -107.755485 1.036865 BFGS: 166 15:14:28 -107.317431 1.002005 BFGS: 167 15:14:28 -106.882928 0.967982 BFGS: 168 15:14:28 -106.451929 0.934775 BFGS: 169 15:14:28 -106.024394 0.902363 BFGS: 170 15:14:28 -105.600278 0.870726 BFGS: 171 15:14:28 -105.179539 0.839843 BFGS: 172 15:14:28 -104.762118 0.809698 BFGS: 173 15:14:28 -104.348031 0.780264 BFGS: 174 15:14:28 -103.937209 0.751528 BFGS: 175 15:14:28 -103.529608 0.723471 BFGS: 176 15:14:28 -103.125167 0.696081 BFGS: 177 15:14:28 -102.723877 0.669336 BFGS: 178 15:14:28 -102.325705 0.643220 BFGS: 179 15:14:28 -101.930617 0.617716 BFGS: 180 15:14:28 -101.538707 0.434556 BFGS: 181 15:14:28 -101.149662 0.411204 BFGS: 182 15:14:28 -100.763579 0.388421 BFGS: 183 15:14:28 -100.380441 0.366190 BFGS: 184 15:14:28 -100.000218 0.344497 BFGS: 185 15:14:28 -99.622852 0.323331 BFGS: 186 15:14:28 -99.248316 0.302680 BFGS: 187 15:14:28 -98.876601 0.282526 BFGS: 188 15:14:28 -98.507658 0.262861 BFGS: 189 15:14:28 -98.141443 0.243674 BFGS: 190 15:14:28 -97.777960 0.224948 BFGS: 191 15:14:28 -97.417148 0.206676 BFGS: 192 15:14:28 -97.058988 0.188846 BFGS: 193 15:14:28 -96.704138 0.171037 BFGS: 194 15:14:28 -96.351137 0.154089 BFGS: 195 15:14:28 -96.000730 0.137546 BFGS: 196 15:14:28 -95.652845 0.121404 BFGS: 197 15:14:28 -95.307493 0.105647 BFGS: 198 15:14:28 -94.964611 0.090273 BFGS: 199 15:14:28 -94.624206 0.075266 BFGS: 200 15:14:28 -94.286218 0.060622 BFGS: 201 15:14:28 -93.950659 0.046328 BFGS: 202 15:14:28 -93.617457 0.032382 BFGS: 203 15:14:28 -93.286630 0.018769 BFGS: 204 15:14:28 -92.958124 0.005487 BFGS: 205 15:14:28 -92.823110 0.000094 BFGS: 206 15:14:28 -92.820770 0.000001 BFGS: 207 15:14:28 -92.820757 0.000000 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