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 16:20:48 -315.291772 223.305077 BFGS: 1 16:20:48 -311.399530 212.697201 BFGS: 2 16:20:48 -307.601842 202.712226 BFGS: 3 16:20:48 -303.895713 193.305705 BFGS: 4 16:20:48 -300.278005 188.862165 BFGS: 5 16:20:48 -296.744965 180.117393 BFGS: 6 16:20:48 -293.294501 171.869803 BFGS: 7 16:20:48 -289.923158 149.556032 BFGS: 8 16:20:48 -286.628931 142.749720 BFGS: 9 16:20:48 -283.408104 136.320105 BFGS: 10 16:20:48 -280.259168 130.242615 BFGS: 11 16:20:48 -277.179423 124.494206 BFGS: 12 16:20:48 -274.166664 119.054215 BFGS: 13 16:20:48 -271.218540 113.902969 BFGS: 14 16:20:48 -268.333296 109.022045 BFGS: 15 16:20:49 -265.508959 104.395080 BFGS: 16 16:20:49 -262.743099 100.006214 BFGS: 17 16:20:49 -260.034323 95.841115 BFGS: 18 16:20:49 -257.381005 91.886146 BFGS: 19 16:20:49 -254.781231 88.128646 BFGS: 20 16:20:49 -252.233254 84.557332 BFGS: 21 16:20:49 -249.735913 81.160921 BFGS: 22 16:20:49 -247.287762 77.929515 BFGS: 23 16:20:49 -244.886730 74.853569 BFGS: 24 16:20:49 -242.532210 71.923859 BFGS: 25 16:20:49 -240.222411 69.132837 BFGS: 26 16:20:49 -237.956128 66.472387 BFGS: 27 16:20:49 -235.732313 63.935116 BFGS: 28 16:20:49 -233.549473 61.514606 BFGS: 29 16:20:49 -231.406916 59.204282 BFGS: 30 16:20:49 -229.303229 56.998015 BFGS: 31 16:20:49 -227.237917 61.503008 BFGS: 32 16:20:49 -225.208572 52.876901 BFGS: 33 16:20:49 -223.215588 50.951567 BFGS: 34 16:20:49 -221.257512 49.110259 BFGS: 35 16:20:49 -219.333443 47.348569 BFGS: 36 16:20:49 -217.442694 45.662388 BFGS: 37 16:20:49 -215.584330 44.047624 BFGS: 38 16:20:49 -213.757896 47.963222 BFGS: 39 16:20:49 -211.961016 41.019616 BFGS: 40 16:20:49 -210.194685 39.599408 BFGS: 41 16:20:49 -208.457560 38.237646 BFGS: 42 16:20:49 -206.748628 36.931530 BFGS: 43 16:20:49 -205.067752 35.678289 BFGS: 44 16:20:50 -203.414094 34.475411 BFGS: 45 16:20:50 -201.787163 33.319920 BFGS: 46 16:20:50 -200.185590 32.210840 BFGS: 47 16:20:50 -198.609262 31.145310 BFGS: 48 16:20:50 -197.057586 30.121309 BFGS: 49 16:20:50 -195.530128 30.035645 BFGS: 50 16:20:50 -194.026132 29.038460 BFGS: 51 16:20:50 -192.544854 28.080323 BFGS: 52 16:20:50 -191.086193 27.159100 BFGS: 53 16:20:50 -189.649403 26.273155 BFGS: 54 16:20:50 -188.234045 25.420902 BFGS: 55 16:20:50 -186.839708 24.600838 BFGS: 56 16:20:50 -185.466162 23.811231 BFGS: 57 16:20:50 -184.112250 23.051428 BFGS: 58 16:20:50 -182.778075 22.319749 BFGS: 59 16:20:50 -181.463082 21.614997 BFGS: 60 16:20:50 -180.166954 20.935984 BFGS: 61 16:20:50 -178.889107 20.281661 BFGS: 62 16:20:50 -177.629312 19.650936 BFGS: 63 16:20:50 -176.387347 19.042521 BFGS: 64 16:20:50 -175.162373 18.456149 BFGS: 65 16:20:50 -173.954368 17.890528 BFGS: 66 16:20:50 -172.762899 17.344826 BFGS: 67 16:20:50 -171.587529 16.818226 BFGS: 68 16:20:50 -170.428189 16.309919 BFGS: 69 16:20:50 -169.284304 15.819193 BFGS: 70 16:20:50 -168.155760 15.345317 BFGS: 71 16:20:50 -167.042560 14.887100 BFGS: 72 16:20:50 -165.943505 14.445028 BFGS: 73 16:20:50 -164.858860 14.017866 BFGS: 74 16:20:50 -163.788292 13.605033 BFGS: 75 16:20:50 -162.731574 13.205963 BFGS: 76 16:20:50 -161.688369 12.820136 BFGS: 77 16:20:50 -160.658462 12.447029 BFGS: 78 16:20:50 -159.641634 12.086148 BFGS: 79 16:20:50 -158.637592 11.737039 BFGS: 80 16:20:51 -157.646174 11.399144 BFGS: 81 16:20:51 -156.666882 10.588344 BFGS: 82 16:20:51 -155.699829 10.276253 BFGS: 83 16:20:51 -154.744566 9.974261 BFGS: 84 16:20:51 -153.801010 9.681971 BFGS: 85 16:20:51 -152.868888 9.399033 BFGS: 86 16:20:51 -151.947958 9.125106 BFGS: 87 16:20:51 -151.038077 8.859855 BFGS: 88 16:20:51 -150.139040 8.602963 BFGS: 89 16:20:51 -149.250637 8.354130 BFGS: 90 16:20:51 -148.372635 8.113071 BFGS: 91 16:20:51 -147.505633 7.878794 BFGS: 92 16:20:51 -146.647927 7.652528 BFGS: 93 16:20:51 -145.800170 7.433215 BFGS: 94 16:20:51 -144.962180 7.220611 BFGS: 95 16:20:51 -144.133809 7.014478 BFGS: 96 16:20:51 -143.314865 6.814593 BFGS: 97 16:20:51 -142.505066 6.620756 BFGS: 98 16:20:51 -141.704435 6.432735 BFGS: 99 16:20:51 -140.912843 6.250329 BFGS: 100 16:20:51 -140.129891 6.073373 BFGS: 101 16:20:51 -139.355679 5.901655 BFGS: 102 16:20:51 -138.589970 5.735006 BFGS: 103 16:20:51 -137.832623 5.573256 BFGS: 104 16:20:51 -137.083690 5.416088 BFGS: 105 16:20:51 -136.342664 5.263664 BFGS: 106 16:20:51 -135.609605 5.115663 BFGS: 107 16:20:51 -134.884452 4.971929 BFGS: 108 16:20:51 -134.166903 4.832344 BFGS: 109 16:20:51 -133.457011 4.696750 BFGS: 110 16:20:51 -132.754630 4.565021 BFGS: 111 16:20:51 -132.059545 4.437041 BFGS: 112 16:20:51 -131.371702 4.312684 BFGS: 113 16:20:51 -130.691005 4.191829 BFGS: 114 16:20:51 -130.017333 4.074367 BFGS: 115 16:20:51 -129.350582 3.960187 BFGS: 116 16:20:51 -128.690627 3.849189 BFGS: 117 16:20:51 -128.037373 3.741270 BFGS: 118 16:20:51 -127.390684 3.968091 BFGS: 119 16:20:51 -126.750548 3.534288 BFGS: 120 16:20:51 -126.116781 3.435040 BFGS: 121 16:20:51 -125.489332 3.338502 BFGS: 122 16:20:51 -124.868758 3.244043 BFGS: 123 16:20:51 -124.253365 2.943511 BFGS: 124 16:20:51 -123.644263 2.856330 BFGS: 125 16:20:51 -123.041047 2.771543 BFGS: 126 16:20:51 -122.443720 2.689065 BFGS: 127 16:20:51 -121.852194 2.608828 BFGS: 128 16:20:51 -121.266317 2.530772 BFGS: 129 16:20:51 -120.686069 2.454823 BFGS: 130 16:20:51 -120.111363 2.380919 BFGS: 131 16:20:51 -119.542077 2.309005 BFGS: 132 16:20:51 -118.978194 2.239013 BFGS: 133 16:20:51 -118.419577 2.170894 BFGS: 134 16:20:51 -117.866204 2.104586 BFGS: 135 16:20:51 -117.317975 2.040040 BFGS: 136 16:20:52 -116.774812 1.977203 BFGS: 137 16:20:52 -116.236674 1.916023 BFGS: 138 16:20:52 -115.703471 1.856454 BFGS: 139 16:20:52 -115.175120 1.798451 BFGS: 140 16:20:52 -114.651586 1.741965 BFGS: 141 16:20:52 -114.132793 1.686953 BFGS: 142 16:20:52 -113.618676 1.633373 BFGS: 143 16:20:52 -113.109172 1.581184 BFGS: 144 16:20:52 -112.604213 1.530347 BFGS: 145 16:20:52 -112.103740 1.480824 BFGS: 146 16:20:52 -111.608046 1.432321 BFGS: 147 16:20:52 -111.116342 1.385336 BFGS: 148 16:20:52 -110.628951 1.339555 BFGS: 149 16:20:52 -110.145818 1.294943 BFGS: 150 16:20:52 -109.666889 1.251468 BFGS: 151 16:20:52 -109.192112 1.209099 BFGS: 152 16:20:52 -108.721436 1.167802 BFGS: 153 16:20:52 -108.254802 1.127552 BFGS: 154 16:20:52 -107.792141 1.088320 BFGS: 155 16:20:52 -107.333429 1.050075 BFGS: 156 16:20:52 -106.878615 1.012790 BFGS: 157 16:20:52 -106.427621 0.976443 BFGS: 158 16:20:52 -105.980433 0.941004 BFGS: 159 16:20:52 -105.536978 0.906452 BFGS: 160 16:20:52 -105.097228 0.872760 BFGS: 161 16:20:52 -104.661095 0.839911 BFGS: 162 16:20:52 -104.228625 0.807869 BFGS: 163 16:20:52 -103.799659 0.776630 BFGS: 164 16:20:52 -103.374234 0.746160 BFGS: 165 16:20:52 -102.952308 0.716438 BFGS: 166 16:20:52 -102.533768 0.687456 BFGS: 167 16:20:52 -102.118639 0.659183 BFGS: 168 16:20:52 -101.706997 0.465530 BFGS: 169 16:20:52 -101.298513 0.439693 BFGS: 170 16:20:52 -100.893330 0.414508 BFGS: 171 16:20:52 -100.491344 0.389968 BFGS: 172 16:20:52 -100.092574 0.366047 BFGS: 173 16:20:53 -99.696938 0.342736 BFGS: 174 16:20:53 -99.304432 0.320014 BFGS: 175 16:20:53 -98.914991 0.297870 BFGS: 176 16:20:53 -98.528607 0.276284 BFGS: 177 16:20:53 -98.145213 0.255247 BFGS: 178 16:20:53 -97.764816 0.234738 BFGS: 179 16:20:53 -97.387324 0.214753 BFGS: 180 16:20:53 -97.013478 0.194813 BFGS: 181 16:20:53 -96.641719 0.175858 BFGS: 182 16:20:53 -96.272796 0.157382 BFGS: 183 16:20:53 -95.906697 0.139367 BFGS: 184 16:20:53 -95.543363 0.121809 BFGS: 185 16:20:53 -95.182772 0.104692 BFGS: 186 16:20:53 -94.824905 0.088005 BFGS: 187 16:20:53 -94.469725 0.071737 BFGS: 188 16:20:53 -94.117180 0.055882 BFGS: 189 16:20:53 -93.767267 0.040425 BFGS: 190 16:20:53 -93.419951 0.025358 BFGS: 191 16:20:53 -93.075204 0.010669 BFGS: 192 16:20:53 -92.826384 0.000235 BFGS: 193 16:20:53 -92.820808 0.000002 BFGS: 194 16:20:53 -92.820756 0.000000 Minimization converged after 194 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.8784351415978153e-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 1.92550533e-33 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[12.802822650986768, -2.4547483811346447e-31, 1.6271142908403076e-31], [-1.4933511560959383e-31, 12.802822650986768, 3.311383264311804e-17], [-1.4946982687589944e-31, 3.3113832643118206e-17, 12.802822650986768]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 4.87843514e-11 4.87843514e-11 4.87843514e-11 -1.23381723e-28 -1.56663478e-36 3.05687122e-53] energy per atom = -23.205189060937627 =============================================== ==== 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 16:20:56 -344.553650 289.236135 BFGS: 1 16:20:56 -340.299752 275.509892 BFGS: 2 16:20:56 -336.150194 262.591576 BFGS: 3 16:20:56 -332.099794 250.423841 BFGS: 4 16:20:56 -328.146038 238.954454 BFGS: 5 16:20:56 -324.285743 228.135440 BFGS: 6 16:20:56 -320.515323 217.922552 BFGS: 7 16:20:56 -316.831046 208.275964 BFGS: 8 16:20:57 -313.230733 199.157510 BFGS: 9 16:20:57 -309.711409 190.532047 BFGS: 10 16:20:57 -306.270079 182.368758 BFGS: 11 16:20:57 -302.904654 178.957164 BFGS: 12 16:20:57 -299.612280 171.292697 BFGS: 13 16:20:57 -296.390216 164.031881 BFGS: 14 16:20:57 -293.237071 157.150124 BFGS: 15 16:20:57 -290.150491 137.291915 BFGS: 16 16:20:57 -287.128081 131.556576 BFGS: 17 16:20:57 -284.167784 126.112839 BFGS: 18 16:20:57 -281.268307 120.943223 BFGS: 19 16:20:57 -278.427473 116.031156 BFGS: 20 16:20:57 -275.642925 111.362055 BFGS: 21 16:20:57 -272.913776 106.921257 BFGS: 22 16:20:57 -270.238171 102.695691 BFGS: 23 16:20:57 -267.614790 98.672749 BFGS: 24 16:20:57 -265.041384 94.841382 BFGS: 25 16:20:57 -262.517164 91.190475 BFGS: 26 16:20:57 -260.040537 87.710143 BFGS: 27 16:20:57 -257.610433 84.390833 BFGS: 28 16:20:57 -255.224995 81.223632 BFGS: 29 16:20:57 -252.883575 78.200557 BFGS: 30 16:20:57 -250.584435 75.313751 BFGS: 31 16:20:57 -248.327047 72.555744 BFGS: 32 16:20:57 -246.109858 69.919979 BFGS: 33 16:20:57 -243.932616 74.969714 BFGS: 34 16:20:57 -241.792353 64.989297 BFGS: 35 16:20:57 -239.689724 62.683039 BFGS: 36 16:20:57 -237.623442 60.475357 BFGS: 37 16:20:57 -235.592450 58.361549 BFGS: 38 16:20:57 -233.595945 56.336724 BFGS: 39 16:20:57 -231.632843 54.396467 BFGS: 40 16:20:57 -229.702650 52.536344 BFGS: 41 16:20:57 -227.804357 50.752885 BFGS: 42 16:20:57 -225.937084 49.042144 BFGS: 43 16:20:57 -224.100176 47.400588 BFGS: 44 16:20:57 -222.292889 45.824844 BFGS: 45 16:20:57 -220.514574 44.311886 BFGS: 46 16:20:58 -218.764420 42.858720 BFGS: 47 16:20:58 -217.041821 41.462531 BFGS: 48 16:20:58 -215.346385 40.120383 BFGS: 49 16:20:58 -213.677002 38.830379 BFGS: 50 16:20:58 -212.033325 37.589806 BFGS: 51 16:20:58 -210.415043 41.155498 BFGS: 52 16:20:58 -208.820506 35.248147 BFGS: 53 16:20:58 -207.250586 34.142868 BFGS: 54 16:20:58 -205.703986 33.078743 BFGS: 55 16:20:58 -204.180242 32.053948 BFGS: 56 16:20:58 -202.678837 31.066764 BFGS: 57 16:20:58 -201.199679 30.115034 BFGS: 58 16:20:58 -199.741554 29.198310 BFGS: 59 16:20:58 -198.304563 28.314495 BFGS: 60 16:20:58 -196.888175 27.462203 BFGS: 61 16:20:58 -195.491755 27.461342 BFGS: 62 16:20:58 -194.114977 26.626031 BFGS: 63 16:20:58 -192.757796 25.820193 BFGS: 64 16:20:58 -191.419083 25.043143 BFGS: 65 16:20:58 -190.098901 24.293401 BFGS: 66 16:20:58 -188.796877 23.569840 BFGS: 67 16:20:58 -187.512455 22.871407 BFGS: 68 16:20:58 -186.245432 22.197071 BFGS: 69 16:20:58 -184.995679 21.545591 BFGS: 70 16:20:58 -183.762378 20.916614 BFGS: 71 16:20:58 -182.545399 20.308948 BFGS: 72 16:20:58 -181.344347 19.721767 BFGS: 73 16:20:58 -180.159081 19.154226 BFGS: 74 16:20:58 -178.989145 18.605588 BFGS: 75 16:20:58 -177.834345 18.075107 BFGS: 76 16:20:59 -176.694664 17.561765 BFGS: 77 16:20:59 -175.569231 17.065556 BFGS: 78 16:20:59 -174.457914 16.585498 BFGS: 79 16:20:59 -173.360713 16.120951 BFGS: 80 16:20:59 -172.277142 15.671352 BFGS: 81 16:20:59 -171.207091 15.236130 BFGS: 82 16:20:59 -170.150174 14.814757 BFGS: 83 16:20:59 -169.106348 14.406697 BFGS: 84 16:20:59 -168.075212 14.011473 BFGS: 85 16:20:59 -167.056960 13.628140 BFGS: 86 16:20:59 -166.050534 13.257260 BFGS: 87 16:20:59 -165.056188 12.897848 BFGS: 88 16:20:59 -164.073627 12.549509 BFGS: 89 16:20:59 -163.102758 12.211817 BFGS: 90 16:20:59 -162.143268 11.884421 BFGS: 91 16:20:59 -161.195032 11.566935 BFGS: 92 16:20:59 -160.257852 11.259012 BFGS: 93 16:20:59 -159.331489 10.960326 BFGS: 94 16:20:59 -158.415853 10.670443 BFGS: 95 16:20:59 -157.510603 10.389273 BFGS: 96 16:20:59 -156.615629 10.116406 BFGS: 97 16:20:59 -155.730712 9.412559 BFGS: 98 16:21:00 -154.855806 9.159063 BFGS: 99 16:21:00 -153.990739 9.344807 BFGS: 100 16:21:00 -153.135159 8.674235 BFGS: 101 16:21:00 -152.289118 8.442405 BFGS: 102 16:21:00 -151.452371 8.217316 BFGS: 103 16:21:00 -150.624765 7.998744 BFGS: 104 16:21:00 -149.806140 7.786473 BFGS: 105 16:21:00 -148.996354 7.580293 BFGS: 106 16:21:00 -148.195949 7.379301 BFGS: 107 16:21:00 -147.403500 7.184768 BFGS: 108 16:21:00 -146.619240 6.995766 BFGS: 109 16:21:00 -145.843469 6.812066 BFGS: 110 16:21:00 -145.075792 6.633526 BFGS: 111 16:21:00 -144.316146 6.459973 BFGS: 112 16:21:00 -143.564506 6.291237 BFGS: 113 16:21:00 -142.820615 6.127179 BFGS: 114 16:21:00 -142.084344 5.967651 BFGS: 115 16:21:00 -141.355668 5.812501 BFGS: 116 16:21:00 -140.634471 5.661590 BFGS: 117 16:21:00 -139.920610 5.514790 BFGS: 118 16:21:00 -139.213919 5.371978 BFGS: 119 16:21:00 -138.514300 5.233029 BFGS: 120 16:21:00 -137.821703 5.097817 BFGS: 121 16:21:00 -137.136169 4.966091 BFGS: 122 16:21:00 -136.457242 4.838034 BFGS: 123 16:21:00 -135.785021 4.713380 BFGS: 124 16:21:00 -135.119395 4.592029 BFGS: 125 16:21:00 -134.460275 4.473880 BFGS: 126 16:21:00 -133.807556 4.358837 BFGS: 127 16:21:00 -133.161099 4.246812 BFGS: 128 16:21:00 -132.520864 4.137710 BFGS: 129 16:21:00 -131.886778 4.031442 BFGS: 130 16:21:00 -131.258745 3.927925 BFGS: 131 16:21:01 -130.636699 3.827076 BFGS: 132 16:21:01 -130.020439 4.046358 BFGS: 133 16:21:01 -129.409994 3.633096 BFGS: 134 16:21:01 -128.805308 3.539800 BFGS: 135 16:21:01 -128.206172 3.448887 BFGS: 136 16:21:01 -127.612627 3.360272 BFGS: 137 16:21:01 -127.024554 3.273894 BFGS: 138 16:21:01 -126.441857 3.189692 BFGS: 139 16:21:01 -125.864509 3.107600 BFGS: 140 16:21:01 -125.292374 3.027564 BFGS: 141 16:21:01 -124.726103 2.949024 BFGS: 142 16:21:01 -124.163996 2.681731 BFGS: 143 16:21:01 -123.607154 2.608944 BFGS: 144 16:21:01 -123.055318 2.537978 BFGS: 145 16:21:01 -122.508361 2.468790 BFGS: 146 16:21:01 -121.966251 2.401326 BFGS: 147 16:21:01 -121.428932 2.335538 BFGS: 148 16:21:01 -120.896342 2.271379 BFGS: 149 16:21:01 -120.368372 2.208809 BFGS: 150 16:21:01 -119.845001 2.147781 BFGS: 151 16:21:01 -119.326170 2.088252 BFGS: 152 16:21:01 -118.811818 2.030181 BFGS: 153 16:21:01 -118.301883 1.973531 BFGS: 154 16:21:01 -117.796306 1.918261 BFGS: 155 16:21:01 -117.295032 1.864335 BFGS: 156 16:21:01 -116.798009 1.811716 BFGS: 157 16:21:01 -116.305172 1.760372 BFGS: 158 16:21:01 -115.816481 1.710266 BFGS: 159 16:21:01 -115.331879 1.661365 BFGS: 160 16:21:01 -114.851317 1.613638 BFGS: 161 16:21:01 -114.374748 1.567053 BFGS: 162 16:21:01 -113.902121 1.521581 BFGS: 163 16:21:01 -113.433390 1.477190 BFGS: 164 16:21:01 -112.968477 1.433858 BFGS: 165 16:21:01 -112.507370 1.391552 BFGS: 166 16:21:01 -112.050022 1.350246 BFGS: 167 16:21:01 -111.596717 1.309681 BFGS: 168 16:21:01 -111.146691 1.270318 BFGS: 169 16:21:01 -110.700297 1.231877 BFGS: 170 16:21:01 -110.257457 1.194339 BFGS: 171 16:21:01 -109.818160 1.157676 BFGS: 172 16:21:02 -109.382345 1.121868 BFGS: 173 16:21:02 -108.949981 1.086892 BFGS: 174 16:21:02 -108.521018 1.052729 BFGS: 175 16:21:02 -108.095430 1.019356 BFGS: 176 16:21:02 -107.673153 0.986756 BFGS: 177 16:21:02 -107.254178 0.954907 BFGS: 178 16:21:02 -106.838443 0.923792 BFGS: 179 16:21:02 -106.425917 0.893392 BFGS: 180 16:21:02 -106.016574 0.863688 BFGS: 181 16:21:02 -105.610368 0.834664 BFGS: 182 16:21:02 -105.207253 0.806304 BFGS: 183 16:21:02 -104.807189 0.778594 BFGS: 184 16:21:02 -104.410185 0.751510 BFGS: 185 16:21:02 -104.016178 0.725041 BFGS: 186 16:21:02 -103.625135 0.699173 BFGS: 187 16:21:02 -103.237013 0.673891 BFGS: 188 16:21:02 -102.851792 0.649180 BFGS: 189 16:21:02 -102.469428 0.625028 BFGS: 190 16:21:02 -102.089901 0.601420 BFGS: 191 16:21:02 -101.713292 0.426360 BFGS: 192 16:21:02 -101.339340 0.404691 BFGS: 193 16:21:02 -100.968122 0.383528 BFGS: 194 16:21:02 -100.599616 0.362857 BFGS: 195 16:21:02 -100.233789 0.342668 BFGS: 196 16:21:02 -99.870615 0.322947 BFGS: 197 16:21:02 -99.510066 0.303684 BFGS: 198 16:21:02 -99.152113 0.284869 BFGS: 199 16:21:02 -98.796727 0.266489 BFGS: 200 16:21:02 -98.443886 0.248535 BFGS: 201 16:21:02 -98.093550 0.230999 BFGS: 202 16:21:02 -97.745685 0.213870 BFGS: 203 16:21:02 -97.400286 0.197137 BFGS: 204 16:21:02 -97.057324 0.180791 BFGS: 205 16:21:02 -96.717448 0.164431 BFGS: 206 16:21:02 -96.379223 0.148861 BFGS: 207 16:21:02 -96.043349 0.133651 BFGS: 208 16:21:02 -95.709823 0.118790 BFGS: 209 16:21:02 -95.378615 0.104271 BFGS: 210 16:21:02 -95.049675 0.090089 BFGS: 211 16:21:02 -94.723004 0.076234 BFGS: 212 16:21:02 -94.398583 0.062696 BFGS: 213 16:21:02 -94.076366 0.049473 BFGS: 214 16:21:02 -93.756346 0.036555 BFGS: 215 16:21:03 -93.438508 0.023933 BFGS: 216 16:21:03 -93.122800 0.011605 BFGS: 217 16:21:03 -92.827545 0.000259 BFGS: 218 16:21:03 -92.820830 0.000003 BFGS: 219 16:21:03 -92.820757 0.000000 Minimization converged after 219 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.7306182226071237e-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([[12.802822602262887, -3.9284204468484896e-32, 7.260195865294881e-33], [-1.2400783048558271e-31, 12.802822602262887, -9.947337579702886e-17], [-9.0604893534225e-33, -9.947337579702876e-17, 12.802822602262887]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.73061822e-11 2.73061822e-11 2.73061822e-11 1.34223020e-28 1.95829349e-36 -5.43098582e-54] energy per atom = -23.20518916297636 =============================================== ==== 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 16:21:05 -330.000766 255.057081 BFGS: 1 16:21:05 -325.926728 242.949765 BFGS: 2 16:21:05 -321.952399 231.553841 BFGS: 3 16:21:05 -318.073204 220.818836 BFGS: 4 16:21:05 -314.286631 210.699575 BFGS: 5 16:21:05 -310.589298 201.152816 BFGS: 6 16:21:05 -306.977545 192.141088 BFGS: 7 16:21:05 -303.449133 188.198070 BFGS: 8 16:21:05 -300.000983 179.778051 BFGS: 9 16:21:05 -296.629625 171.821556 BFGS: 10 16:21:05 -293.334028 164.297607 BFGS: 11 16:21:05 -290.110670 143.266101 BFGS: 12 16:21:05 -286.957196 137.025174 BFGS: 13 16:21:05 -283.871606 131.114962 BFGS: 14 16:21:05 -280.851771 125.514908 BFGS: 15 16:21:05 -277.895460 120.205433 BFGS: 16 16:21:05 -275.000557 115.169262 BFGS: 17 16:21:05 -272.165713 110.389394 BFGS: 18 16:21:05 -269.388404 105.850508 BFGS: 19 16:21:05 -266.667229 101.538041 BFGS: 20 16:21:05 -264.000558 97.438961 BFGS: 21 16:21:05 -261.386770 93.540472 BFGS: 22 16:21:05 -258.824133 89.831201 BFGS: 23 16:21:05 -256.311479 86.299934 BFGS: 24 16:21:05 -253.846856 82.937048 BFGS: 25 16:21:05 -251.429258 79.732774 BFGS: 26 16:21:05 -249.057142 76.678189 BFGS: 27 16:21:05 -246.729541 73.765156 BFGS: 28 16:21:05 -244.445050 70.985848 BFGS: 29 16:21:05 -242.202593 68.332691 BFGS: 30 16:21:05 -240.000599 65.799566 BFGS: 31 16:21:05 -237.838604 63.379613 BFGS: 32 16:21:05 -235.715348 66.283602 BFGS: 33 16:21:05 -233.629461 64.989168 BFGS: 34 16:21:05 -231.579647 56.741072 BFGS: 35 16:21:05 -229.566364 59.452812 BFGS: 36 16:21:05 -227.586891 52.780858 BFGS: 37 16:21:05 -225.641697 50.926485 BFGS: 38 16:21:05 -223.729598 49.150156 BFGS: 39 16:21:05 -221.849449 47.448172 BFGS: 40 16:21:05 -220.000642 45.816733 BFGS: 41 16:21:06 -218.182674 49.154993 BFGS: 42 16:21:06 -216.394724 46.578409 BFGS: 43 16:21:06 -214.635300 45.029290 BFGS: 44 16:21:06 -212.904018 39.929836 BFGS: 45 16:21:06 -211.200766 38.602957 BFGS: 46 16:21:06 -209.524303 37.328570 BFGS: 47 16:21:06 -207.874617 36.104146 BFGS: 48 16:21:06 -206.250568 34.927413 BFGS: 49 16:21:06 -204.651559 33.796183 BFGS: 50 16:21:06 -203.077524 32.708301 BFGS: 51 16:21:06 -201.527563 31.661332 BFGS: 52 16:21:06 -200.000857 30.654542 BFGS: 53 16:21:06 -198.496938 29.685544 BFGS: 54 16:21:06 -197.015699 28.752615 BFGS: 55 16:21:06 -195.556333 28.713741 BFGS: 56 16:21:06 -194.118303 27.802318 BFGS: 57 16:21:06 -192.701532 26.924484 BFGS: 58 16:21:06 -191.305104 26.079307 BFGS: 59 16:21:06 -189.928757 25.265110 BFGS: 60 16:21:06 -188.572083 24.480558 BFGS: 61 16:21:06 -187.234655 23.724394 BFGS: 62 16:21:06 -185.916105 22.995410 BFGS: 63 16:21:06 -184.616302 22.292189 BFGS: 64 16:21:06 -183.334099 21.614259 BFGS: 65 16:21:06 -182.069650 20.960236 BFGS: 66 16:21:06 -180.822661 20.329131 BFGS: 67 16:21:06 -179.592411 19.720039 BFGS: 68 16:21:06 -178.379007 19.132016 BFGS: 69 16:21:06 -177.181793 18.564244 BFGS: 70 16:21:06 -176.000800 18.015602 BFGS: 71 16:21:06 -174.835210 17.485954 BFGS: 72 16:21:06 -173.684999 16.974202 BFGS: 73 16:21:06 -172.549765 16.479655 BFGS: 74 16:21:06 -171.429243 16.001641 BFGS: 75 16:21:06 -170.323235 15.539497 BFGS: 76 16:21:06 -169.231429 15.092617 BFGS: 77 16:21:06 -168.153468 14.660422 BFGS: 78 16:21:06 -167.089628 14.241822 BFGS: 79 16:21:06 -166.038674 13.837382 BFGS: 80 16:21:06 -165.000930 13.445986 BFGS: 81 16:21:06 -163.975969 13.067164 BFGS: 82 16:21:06 -162.963758 12.700423 BFGS: 83 16:21:06 -161.963924 12.345331 BFGS: 84 16:21:06 -160.976362 12.001442 BFGS: 85 16:21:06 -160.000671 11.668366 BFGS: 86 16:21:06 -159.036784 11.345688 BFGS: 87 16:21:06 -158.084571 11.032927 BFGS: 88 16:21:06 -157.143542 10.469057 BFGS: 89 16:21:06 -156.213645 9.975864 BFGS: 90 16:21:06 -155.294725 9.695122 BFGS: 91 16:21:06 -154.386576 9.423032 BFGS: 92 16:21:06 -153.488959 9.497201 BFGS: 93 16:21:06 -152.601687 8.903620 BFGS: 94 16:21:06 -151.724650 8.655708 BFGS: 95 16:21:06 -150.857685 8.852130 BFGS: 96 16:21:07 -150.000535 8.615042 BFGS: 97 16:21:07 -149.153034 7.955933 BFGS: 98 16:21:07 -148.314994 7.736505 BFGS: 99 16:21:07 -147.487113 7.522910 BFGS: 100 16:21:07 -146.667690 7.316354 BFGS: 101 16:21:07 -145.857368 7.115865 BFGS: 102 16:21:07 -145.055870 6.921253 BFGS: 103 16:21:07 -144.263138 6.732311 BFGS: 104 16:21:07 -143.479041 6.548848 BFGS: 105 16:21:07 -142.703425 6.370685 BFGS: 106 16:21:07 -141.936170 6.197643 BFGS: 107 16:21:07 -141.177138 6.029556 BFGS: 108 16:21:07 -140.426184 5.866262 BFGS: 109 16:21:07 -139.683177 5.707605 BFGS: 110 16:21:07 -138.947946 5.553439 BFGS: 111 16:21:07 -138.220424 5.403613 BFGS: 112 16:21:07 -137.500509 5.257987 BFGS: 113 16:21:07 -136.788241 5.116285 BFGS: 114 16:21:07 -136.083143 4.978674 BFGS: 115 16:21:07 -135.385211 4.844882 BFGS: 116 16:21:07 -134.694461 4.714773 BFGS: 117 16:21:07 -134.010742 4.588238 BFGS: 118 16:21:07 -133.333853 4.465173 BFGS: 119 16:21:07 -132.663869 4.345451 BFGS: 120 16:21:07 -132.000497 4.228991 BFGS: 121 16:21:07 -131.343823 4.375102 BFGS: 122 16:21:07 -130.693540 4.005412 BFGS: 123 16:21:07 -130.049772 3.898103 BFGS: 124 16:21:07 -129.412213 3.944642 BFGS: 125 16:21:07 -128.780942 3.692020 BFGS: 126 16:21:07 -128.155797 3.593064 BFGS: 127 16:21:07 -127.536656 3.496728 BFGS: 128 16:21:07 -126.923503 3.402926 BFGS: 129 16:21:07 -126.316234 3.311583 BFGS: 130 16:21:07 -125.714716 3.222633 BFGS: 131 16:21:07 -125.119589 3.135455 BFGS: 132 16:21:07 -124.529104 2.850510 BFGS: 133 16:21:07 -123.944413 2.769880 BFGS: 134 16:21:07 -123.365196 2.691362 BFGS: 135 16:21:07 -122.791370 2.614896 BFGS: 136 16:21:07 -122.222862 2.540423 BFGS: 137 16:21:07 -121.659586 2.467885 BFGS: 138 16:21:07 -121.101490 2.397224 BFGS: 139 16:21:07 -120.548486 2.328388 BFGS: 140 16:21:07 -120.000512 2.261325 BFGS: 141 16:21:07 -119.457509 2.195981 BFGS: 142 16:21:07 -118.919405 2.132310 BFGS: 143 16:21:07 -118.386114 2.070265 BFGS: 144 16:21:07 -117.857577 2.009801 BFGS: 145 16:21:07 -117.333750 1.950870 BFGS: 146 16:21:07 -116.814579 1.893428 BFGS: 147 16:21:07 -116.299947 1.837441 BFGS: 148 16:21:07 -115.789846 1.782861 BFGS: 149 16:21:07 -115.284217 1.729649 BFGS: 150 16:21:07 -114.782954 1.677774 BFGS: 151 16:21:07 -114.286067 1.627190 BFGS: 152 16:21:07 -113.793426 1.577871 BFGS: 153 16:21:07 -113.305049 1.529772 BFGS: 154 16:21:07 -112.820816 1.482870 BFGS: 155 16:21:07 -112.340724 1.437125 BFGS: 156 16:21:07 -111.865064 1.392252 BFGS: 157 16:21:07 -111.393015 1.348755 BFGS: 158 16:21:07 -110.924948 1.306323 BFGS: 159 16:21:07 -110.460799 1.264929 BFGS: 160 16:21:08 -110.000505 1.224547 BFGS: 161 16:21:08 -109.544044 1.185146 BFGS: 162 16:21:08 -109.091356 1.146703 BFGS: 163 16:21:08 -108.642401 1.109191 BFGS: 164 16:21:08 -108.197126 1.072586 BFGS: 165 16:21:08 -107.755485 1.036865 BFGS: 166 16:21:08 -107.317431 1.002005 BFGS: 167 16:21:08 -106.882928 0.967982 BFGS: 168 16:21:08 -106.451929 0.934775 BFGS: 169 16:21:08 -106.024394 0.902363 BFGS: 170 16:21:08 -105.600278 0.870726 BFGS: 171 16:21:08 -105.179539 0.839843 BFGS: 172 16:21:08 -104.762118 0.809698 BFGS: 173 16:21:08 -104.348031 0.780264 BFGS: 174 16:21:08 -103.937209 0.751528 BFGS: 175 16:21:08 -103.529608 0.723471 BFGS: 176 16:21:08 -103.125167 0.696081 BFGS: 177 16:21:08 -102.723877 0.669336 BFGS: 178 16:21:08 -102.325705 0.643220 BFGS: 179 16:21:08 -101.930617 0.617716 BFGS: 180 16:21:08 -101.538707 0.434556 BFGS: 181 16:21:08 -101.149662 0.411204 BFGS: 182 16:21:08 -100.763579 0.388421 BFGS: 183 16:21:08 -100.380441 0.366190 BFGS: 184 16:21:08 -100.000218 0.344497 BFGS: 185 16:21:08 -99.622852 0.323331 BFGS: 186 16:21:08 -99.248316 0.302680 BFGS: 187 16:21:08 -98.876601 0.282526 BFGS: 188 16:21:08 -98.507658 0.262861 BFGS: 189 16:21:08 -98.141443 0.243674 BFGS: 190 16:21:08 -97.777960 0.224948 BFGS: 191 16:21:08 -97.417148 0.206676 BFGS: 192 16:21:08 -97.058988 0.188846 BFGS: 193 16:21:08 -96.704138 0.171037 BFGS: 194 16:21:08 -96.351137 0.154089 BFGS: 195 16:21:08 -96.000730 0.137546 BFGS: 196 16:21:08 -95.652845 0.121404 BFGS: 197 16:21:08 -95.307493 0.105647 BFGS: 198 16:21:08 -94.964611 0.090273 BFGS: 199 16:21:08 -94.624206 0.075266 BFGS: 200 16:21:08 -94.286218 0.060622 BFGS: 201 16:21:08 -93.950659 0.046328 BFGS: 202 16:21:08 -93.617457 0.032382 BFGS: 203 16:21:08 -93.286630 0.018769 BFGS: 204 16:21:08 -92.958124 0.005487 BFGS: 205 16:21:08 -92.823110 0.000094 BFGS: 206 16:21:08 -92.820770 0.000001 BFGS: 207 16:21:08 -92.820757 0.000000 Minimization converged after 207 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.5017677076358982e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.20892300e-47 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.54040427e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[12.802822597050106, 1.207876434008979e-30, 1.89209001830516e-31], [8.752622440122418e-31, 12.802822597050106, -7.935340732673261e-16], [1.777459266402789e-31, -7.935340732673259e-16, 12.802822597050103]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 2.50176771e-11 2.50176771e-11 2.50176771e-11 -1.82620388e-28 -1.56663479e-36 2.09999531e-52] energy per atom = -23.205189173893093 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0