element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP102_2_33i_18i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.2841', '0.62702192', '1.1173875', '105.9878', '71.8804', '107.542', '0.17220044', '0.99797909', '0.6315218', '0.49906618', '0.057820806', '0.79148375', '0.4431569', '0.55908412', '0.096876329', '0.28706358', '0.099593406', '0.79347286', '0.66086095', '0.5205473', '0.092108655', '0.61615401', '0.11751286', '0.95072032', '0.048537266', '0.89260745', '0.80780981', '0.034428219', '0.53647992', '0.32451296', '0.77466269', '0.61221045', '0.25275141', '0.36074722', '0.18406027', '0.98709913', '0.10665029', '0.58877744', '0.49728029', '0.22906554', '0.67435721', '0.66213053', '0.82938789', '0.70386903', '0.451062', '0.10115459', '0.88195818', '0.42752465', '0.61844209', '0.74488282', '0.45037763', '0.32322976', '0.83752577', '0.41943115', '0.27697215', '0.46512645', '0.29445693', '0.43727944', '0.25843728', '0.17057724', '0.55888016', '0.36037422', '0.33463779', '0.71429817', '0.21586935', '0.13033346', '0.10382682', '0.28366717', '0.92192118', '0.83936169', '0.31964737', '0.95859764', '0.77903822', '0.93652977', '0.83217015', '0.89035154', '0.015253959', '0.99732669', '0.15452949', '0.38612993', '0.12511729', '0.77234748', '0.2188899', '0.76091815', '0.95233167', '0.42543358', '0.12468759', '0.98755421', '0.1798846', '0.75542818', '0.94583998', '0.79801094', '0.61956211', '0.37769824', '0.54145232', '0.46764195', '0.70048894', '0.86188691', '0.65843738', '0.43941765', '0.94602582', '0.59047924', '0.50345889', '0.64538458', '0.28995063', '0.96188475', '0.66916242', '0.47142457', '0.086193608', '0.73330624', '0.65883752', '0.14229036', '0.13081888', '0.77390357', '0.20670685', '0.66225563', '0.36073197', '0.75215154', '0.93588341', '0.50734106', '0.69060799', '0.52973611', '0.39053737', '0.62945114', '0.0060182892', '0.80805718', '0.41540451', '0.40765231', '0.32814047', '0.47617149', '0.80790038', '0.44376107', '0.5344649', '0.33077563', '0.027462958', '0.41699113', '0.27345574', '0.84110824', '0.36138085', '0.86627021', '0.72686295', '0.2936567', '0.33668042', '0.13889648', '0.74815235', '0.066594897', '0.99186122', '0.80531936', '0.4728004', '0.10720037', '0.87255889', '0.99710768', '0.69355234', '0.080620574', '0.59720556', '0.17289919', '0.024237779', '0.19135325', '0.057562238'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.17220044 0.99797909 0.6315218 ] [0.49906618 0.05782081 0.79148375] [0.4431569 0.55908412 0.09687633] [0.28706358 0.09959341 0.79347286] [0.66086095 0.5205473 0.09210865] [0.61615401 0.11751286 0.95072032] [0.04853727 0.89260745 0.80780981] [0.03442822 0.53647992 0.32451296] [0.77466269 0.61221045 0.25275141] [0.36074722 0.18406027 0.98709913] [0.10665029 0.58877744 0.49728029] [0.22906554 0.67435721 0.66213053] [0.82938789 0.70386903 0.451062 ] [0.10115459 0.88195818 0.42752465] [0.61844209 0.74488282 0.45037763] [0.32322976 0.83752577 0.41943115] [0.27697215 0.46512645 0.29445693] [0.43727944 0.25843728 0.17057724] [0.55888016 0.36037422 0.33463779] [0.71429817 0.21586935 0.13033346] [0.10382682 0.28366717 0.92192118] [0.83936169 0.31964737 0.95859764] [0.77903822 0.93652977 0.83217015] [0.89035154 0.01525396 0.99732669] [0.15452949 0.38612993 0.12511729] [0.77234748 0.2188899 0.76091815] [0.95233167 0.42543358 0.12468759] [0.98755421 0.1798846 0.75542818] [0.94583998 0.79801094 0.61956211] [0.37769824 0.54145232 0.46764195] [0.70048894 0.86188691 0.65843738] [0.43941765 0.94602582 0.59047924] [0.50345889 0.64538458 0.28995063] [0.96188475 0.66916242 0.47142457] [0.08619361 0.73330624 0.65883752] [0.14229036 0.13081888 0.77390357] [0.20670685 0.66225563 0.36073197] [0.75215154 0.93588341 0.50734106] [0.69060799 0.52973611 0.39053737] [0.62945114 0.00601829 0.80805718] [0.41540451 0.40765231 0.32814047] [0.47617149 0.80790038 0.44376107] [0.5344649 0.33077563 0.02746296] [0.41699113 0.27345574 0.84110824] [0.36138085 0.86627021 0.72686295] [0.2936567 0.33668042 0.13889648] [0.74815235 0.0665949 0.99186122] [0.80531936 0.4728004 0.10720037] [0.87255889 0.99710768 0.69355234] [0.08062057 0.59720556 0.17289919] [0.02423778 0.19135325 0.05756224]] spacegroup = 2 cell = [[12.2841, 0, 0], [-2.3215405601967, 7.3442096366703, 0], [4.2688386249538, -2.6156030754322, 12.780510887906]] ========================================= Step Time Energy fmax BFGS: 0 13:35:06 -332.762536 3.4425 BFGS: 1 13:35:07 -338.303360 2.6674 BFGS: 2 13:35:07 -343.555009 2.6186 BFGS: 3 13:35:08 -347.135948 2.6152 BFGS: 4 13:35:09 -349.646958 2.6235 BFGS: 5 13:35:10 -351.592451 2.6381 BFGS: 6 13:35:10 -353.247132 2.6543 BFGS: 7 13:35:11 -354.752450 2.6697 BFGS: 8 13:35:12 -356.194279 2.6860 BFGS: 9 13:35:12 -357.635694 2.7034 BFGS: 10 13:35:12 -358.969326 2.7195 BFGS: 11 13:35:13 -360.633176 2.7377 BFGS: 12 13:35:13 -362.586530 2.7540 BFGS: 13 13:35:13 -364.688381 2.7676 BFGS: 14 13:35:13 -366.878266 2.7832 BFGS: 15 13:35:14 -369.185924 2.8074 BFGS: 16 13:35:14 -371.638234 2.9903 BFGS: 17 13:35:15 -374.223709 3.2865 BFGS: 18 13:35:15 -376.962297 3.5448 BFGS: 19 13:35:15 -379.902641 3.7132 BFGS: 20 13:35:16 -383.083381 3.8052 BFGS: 21 13:35:16 -386.441482 3.9551 BFGS: 22 13:35:16 -389.942458 3.9871 BFGS: 23 13:35:17 -393.660092 4.0203 BFGS: 24 13:35:17 -397.371832 4.1322 BFGS: 25 13:35:18 -400.880628 4.2112 BFGS: 26 13:35:18 -404.067256 4.2009 BFGS: 27 13:35:18 -407.548383 4.0968 BFGS: 28 13:35:18 -410.794615 3.9028 BFGS: 29 13:35:19 -414.148208 3.6975 BFGS: 30 13:35:19 -417.549275 3.4740 BFGS: 31 13:35:20 -420.953156 3.4105 BFGS: 32 13:35:20 -424.380228 3.4794 BFGS: 33 13:35:20 -427.428874 3.5343 BFGS: 34 13:35:21 -430.294539 3.5800 BFGS: 35 13:35:21 -432.794203 3.6239 BFGS: 36 13:35:22 -434.754587 3.6530 BFGS: 37 13:35:22 -436.321909 3.6763 BFGS: 38 13:35:22 -437.754470 3.8214 BFGS: 39 13:35:22 -438.956981 3.7150 BFGS: 40 13:35:22 -440.108107 4.6979 BFGS: 41 13:35:23 -441.181206 4.6330 BFGS: 42 13:35:23 -442.245950 4.0280 BFGS: 43 13:35:23 -443.313232 3.7938 BFGS: 44 13:35:23 -444.408879 3.7500 BFGS: 45 13:35:23 -445.492276 3.7660 BFGS: 46 13:35:24 -446.582620 3.7809 BFGS: 47 13:35:24 -447.670586 3.7931 BFGS: 48 13:35:24 -448.759107 3.8030 BFGS: 49 13:35:24 -449.847894 3.8067 BFGS: 50 13:35:25 -450.934712 3.8054 BFGS: 51 13:35:25 -452.017969 3.8034 BFGS: 52 13:35:25 -453.094165 3.8057 BFGS: 53 13:35:25 -454.157834 3.8121 BFGS: 54 13:35:25 -455.205674 3.8206 BFGS: 55 13:35:26 -456.235512 3.8259 BFGS: 56 13:35:26 -457.250101 3.8281 BFGS: 57 13:35:26 -458.252583 3.8245 BFGS: 58 13:35:26 -459.247628 3.8182 BFGS: 59 13:35:26 -460.237597 3.8124 BFGS: 60 13:35:26 -461.222881 3.8046 BFGS: 61 13:35:26 -462.204456 3.7958 BFGS: 62 13:35:26 -463.182592 3.7875 BFGS: 63 13:35:27 -464.156594 3.7767 BFGS: 64 13:35:27 -465.130233 3.7651 BFGS: 65 13:35:28 -466.105435 3.7525 BFGS: 66 13:35:28 -467.082672 3.7405 BFGS: 67 13:35:28 -468.061630 3.7307 BFGS: 68 13:35:28 -469.039694 3.7279 BFGS: 69 13:35:28 -470.013302 3.7272 BFGS: 70 13:35:28 -470.980208 3.7222 BFGS: 71 13:35:28 -471.941617 3.7128 BFGS: 72 13:35:28 -472.902363 3.7016 BFGS: 73 13:35:29 -473.852748 3.6876 BFGS: 74 13:35:29 -474.550867 48.1105 BFGS: 75 13:35:29 -475.502633 3.6443 BFGS: 76 13:35:29 -476.420582 3.6123 BFGS: 77 13:35:29 -477.345298 3.6116 BFGS: 78 13:35:29 -478.268875 3.6233 BFGS: 79 13:35:30 -479.192313 3.6392 BFGS: 80 13:35:30 -480.100034 3.6381 BFGS: 81 13:35:30 -481.101703 3.6693 BFGS: 82 13:35:30 -482.063434 3.6991 BFGS: 83 13:35:30 -482.994733 3.7104 BFGS: 84 13:35:30 -483.921433 3.7250 BFGS: 85 13:35:31 -484.841287 3.7314 BFGS: 86 13:35:31 -485.755887 3.7378 BFGS: 87 13:35:31 -486.677469 3.7424 BFGS: 88 13:35:31 -487.701840 3.7244 BFGS: 89 13:35:31 -488.768687 3.6527 BFGS: 90 13:35:31 -489.801240 3.5828 BFGS: 91 13:35:31 -490.787359 3.5357 BFGS: 92 13:35:32 -491.725521 3.5022 BFGS: 93 13:35:32 -492.630531 3.4741 BFGS: 94 13:35:32 -493.515590 3.4549 BFGS: 95 13:35:32 -494.386741 3.4856 BFGS: 96 13:35:32 -495.251887 3.5331 BFGS: 97 13:35:32 -496.116839 3.5838 BFGS: 98 13:35:32 -496.984948 3.6374 BFGS: 99 13:35:32 -497.856735 3.6961 BFGS: 100 13:35:32 -498.733099 3.7555 BFGS: 101 13:35:33 -499.615611 3.8576 BFGS: 102 13:35:33 -500.677364 5.3768 BFGS: 103 13:35:33 -501.959885 6.8669 BFGS: 104 13:35:33 -502.847182 7.7359 BFGS: 105 13:35:33 -503.657629 7.4527 BFGS: 106 13:35:33 -504.550067 6.4781 BFGS: 107 13:35:33 -505.485093 6.0045 BFGS: 108 13:35:33 -506.802068 5.3240 BFGS: 109 13:35:33 -508.495533 5.8699 BFGS: 110 13:35:33 -509.738652 5.6992 BFGS: 111 13:35:33 -510.987926 6.3052 BFGS: 112 13:35:33 -512.171813 6.6726 BFGS: 113 13:35:34 -513.261796 6.6494 BFGS: 114 13:35:34 -514.371522 6.5709 BFGS: 115 13:35:34 -515.443887 11.1419 BFGS: 116 13:35:34 -516.494470 8.6951 BFGS: 117 13:35:34 -517.629171 94.0846 BFGS: 118 13:35:34 -518.294331 61.5503 BFGS: 119 13:35:34 -519.456304 55.0866 BFGS: 120 13:35:34 -520.581834 37.1747 BFGS: 121 13:35:34 -521.900978 24.0128 BFGS: 122 13:35:34 -523.235600 16.1380 BFGS: 123 13:35:34 -524.680082 10.6419 BFGS: 124 13:35:34 -526.272811 7.8588 BFGS: 125 13:35:35 -527.770636 7.0855 BFGS: 126 13:35:35 -529.613186 6.8184 BFGS: 127 13:35:35 -531.414782 6.3959 BFGS: 128 13:35:35 -533.246751 7.0797 BFGS: 129 13:35:35 -534.925103 8.9165 BFGS: 130 13:35:35 -536.503873 6.9290 BFGS: 131 13:35:35 -538.126777 6.8003 BFGS: 132 13:35:35 -539.694847 7.7272 BFGS: 133 13:35:35 -541.404045 10.4953 BFGS: 134 13:35:35 -543.037371 14.3882 BFGS: 135 13:35:36 -544.843838 14.1303 BFGS: 136 13:35:36 -546.539645 13.0928 BFGS: 137 13:35:36 -547.991428 13.0864 BFGS: 138 13:35:36 -548.955759 56.7997 BFGS: 139 13:35:36 -549.632017 13.8430 BFGS: 140 13:35:36 -551.190909 13.9797 BFGS: 141 13:35:36 -552.690569 13.4484 BFGS: 142 13:35:36 -554.330673 17.1713 BFGS: 143 13:35:37 -555.720733 17.6455 BFGS: 144 13:35:37 -557.654695 39.5712 BFGS: 145 13:35:37 -559.204158 33.5120 BFGS: 146 13:35:37 -560.754124 28.9031 BFGS: 147 13:35:37 -562.413480 23.8331 BFGS: 148 13:35:37 -564.034908 14.3603 BFGS: 149 13:35:37 -565.438884 39.6546 BFGS: 150 13:35:38 -567.521491 19.8735 BFGS: 151 13:35:38 -569.485475 22.4994 BFGS: 152 13:35:38 -571.479903 25.2309 BFGS: 153 13:35:38 -573.578922 28.4719 BFGS: 154 13:35:38 -575.753834 30.1542 BFGS: 155 13:35:38 -577.565788 61.6842 BFGS: 156 13:35:39 -579.662702 42.1899 BFGS: 157 13:35:39 -581.734565 37.1857 BFGS: 158 13:35:39 -583.843818 33.0175 BFGS: 159 13:35:39 -585.903107 29.4014 BFGS: 160 13:35:40 -587.987144 26.6062 BFGS: 161 13:35:40 -590.516556 24.3350 BFGS: 162 13:35:41 -593.082586 25.5858 BFGS: 163 13:35:41 -596.166608 25.1098 BFGS: 164 13:35:41 -599.184033 20.0800 BFGS: 165 13:35:42 -602.076474 17.7208 BFGS: 166 13:35:42 -605.059943 16.8465 BFGS: 167 13:35:42 -607.907634 16.0068 BFGS: 168 13:35:42 -610.629257 15.1928 BFGS: 169 13:35:42 -613.335254 14.4963 BFGS: 170 13:35:42 -616.035409 14.2310 BFGS: 171 13:35:42 -618.812523 15.4599 BFGS: 172 13:35:42 -621.271471 16.8176 BFGS: 173 13:35:42 -623.778967 18.7341 BFGS: 174 13:35:42 -626.234363 20.0456 BFGS: 175 13:35:43 -628.781052 19.8043 BFGS: 176 13:35:43 -631.348251 18.9822 BFGS: 177 13:35:43 -633.952918 18.2467 BFGS: 178 13:35:43 -636.583960 17.7124 BFGS: 179 13:35:43 -639.233222 17.0945 BFGS: 180 13:35:43 -641.800635 17.1657 BFGS: 181 13:35:43 -644.319661 17.1431 BFGS: 182 13:35:44 -646.985631 18.4662 BFGS: 183 13:35:44 -649.897475 33.3153 BFGS: 184 13:35:44 -653.035104 46.7474 BFGS: 185 13:35:44 -655.760318 66.0404 BFGS: 186 13:35:45 -658.104638 93.9619 BFGS: 187 13:35:45 -660.476816 32.7837 BFGS: 188 13:35:45 -663.088938 69.9189 BFGS: 189 13:35:45 -670.866155 42.1080 BFGS: 190 13:35:45 -671.641126 44.5975 BFGS: 191 13:35:45 -673.292409 26.4942 BFGS: 192 13:35:45 -678.450744 26.9913 BFGS: 193 13:35:45 -683.658347 32.4947 BFGS: 194 13:35:45 -687.530308 43.1453 BFGS: 195 13:35:45 -692.018141 38.0617 BFGS: 196 13:35:46 -696.925651 29.8056 BFGS: 197 13:35:46 -701.946289 25.6939 BFGS: 198 13:35:46 -706.906982 28.1378 BFGS: 199 13:35:46 -711.859458 30.9032 BFGS: 200 13:35:46 -716.900061 32.4360 BFGS: 201 13:35:46 -722.018333 35.0689 BFGS: 202 13:35:47 -726.861058 38.5238 BFGS: 203 13:35:47 -731.829771 39.2732 BFGS: 204 13:35:47 -736.644974 41.5489 BFGS: 205 13:35:47 -741.300407 39.5035 BFGS: 206 13:35:47 -745.891821 39.6103 BFGS: 207 13:35:47 -750.234051 38.6153 BFGS: 208 13:35:48 -754.622631 40.4481 BFGS: 209 13:35:48 -758.963694 41.3708 BFGS: 210 13:35:48 -763.406775 41.3022 BFGS: 211 13:35:48 -767.783863 38.4694 BFGS: 212 13:35:49 -772.244401 34.1730 BFGS: 213 13:35:49 -776.656326 28.2095 BFGS: 214 13:35:49 -781.123829 28.9490 BFGS: 215 13:35:49 -785.745106 42.6181 BFGS: 216 13:35:49 -790.281620 39.6454 BFGS: 217 13:35:49 -795.033532 32.3199 BFGS: 218 13:35:49 -799.686126 28.0208 BFGS: 219 13:35:49 -804.768246 30.3488 BFGS: 220 13:35:49 -810.354768 30.2454 BFGS: 221 13:35:49 -816.290059 38.3215 BFGS: 222 13:35:49 -822.930020 304.9416 BFGS: 223 13:35:50 -829.696034 102.0745 BFGS: 224 13:35:50 -831.813253 63.5823 BFGS: 225 13:35:50 -838.828313 78.3009 BFGS: 226 13:35:50 -842.650999 69.4133 BFGS: 227 13:35:50 -849.150300 82.9306 BFGS: 228 13:35:50 -855.955183 96.8036 BFGS: 229 13:35:50 -862.578957 93.4756 BFGS: 230 13:35:50 -869.130671 81.3531 BFGS: 231 13:35:50 -875.664472 72.6070 BFGS: 232 13:35:50 -882.056942 57.4800 BFGS: 233 13:35:51 -888.799553 41.7882 BFGS: 234 13:35:51 -895.225602 46.3237 BFGS: 235 13:35:51 -901.389088 79.7508 BFGS: 236 13:35:51 -908.837217 143.5834 BFGS: 237 13:35:51 -911.314803 168.4903 BFGS: 238 13:35:51 -914.286709 82.0815 BFGS: 239 13:35:51 -918.687084 95.2429 BFGS: 240 13:35:51 -922.187036 75.2127 BFGS: 241 13:35:51 -927.315561 107.9311 BFGS: 242 13:35:51 -933.717982 197.1050 BFGS: 243 13:35:51 -941.980621 205.1394 BFGS: 244 13:35:51 -945.156246 223.7756 BFGS: 245 13:35:51 -947.656627 234.4003 BFGS: 246 13:35:52 -951.778202 129.9489 BFGS: 247 13:35:52 -956.411893 77.1085 BFGS: 248 13:35:52 -961.807936 108.8196 BFGS: 249 13:35:52 -966.291102 121.8812 BFGS: 250 13:35:52 -970.590428 107.9836 BFGS: 251 13:35:52 -975.353518 110.0154 BFGS: 252 13:35:52 -979.768381 115.7120 BFGS: 253 13:35:52 -983.815747 117.7237 BFGS: 254 13:35:52 -987.691496 121.2807 BFGS: 255 13:35:52 -991.328258 120.4482 BFGS: 256 13:35:53 -994.957515 118.3539 BFGS: 257 13:35:53 -998.582274 117.7447 BFGS: 258 13:35:53 -1002.204734 117.1768 BFGS: 259 13:35:53 -1005.833588 117.0151 BFGS: 260 13:35:53 -1009.562165 116.4083 BFGS: 261 13:35:53 -1013.242985 114.8266 BFGS: 262 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1308.6409 BFGS: 574 13:36:12 -2269.635140 1771.2841 BFGS: 575 13:36:12 -2272.042300 1361.5780 BFGS: 576 13:36:12 -2267.043051 1488.0340 BFGS: 577 13:36:12 -2273.867890 1389.3751 BFGS: 578 13:36:12 -2273.882298 2371.4947 BFGS: 579 13:36:12 -2275.493598 1393.8157 BFGS: 580 13:36:12 -2275.011163 1255.0395 BFGS: 581 13:36:12 -2278.093771 1258.2003 BFGS: 582 13:36:13 -2279.657490 1613.5790 BFGS: 583 13:36:13 -2281.458132 1410.6440 BFGS: 584 13:36:13 -2283.002888 1350.2332 BFGS: 585 13:36:13 -2284.418341 1375.6479 BFGS: 586 13:36:13 -2285.772968 1529.6050 BFGS: 587 13:36:13 -2287.081283 1823.0603 BFGS: 588 13:36:13 -2288.304744 2146.5770 BFGS: 589 13:36:13 -2289.515107 2431.1189 BFGS: 590 13:36:13 -2290.631623 4808.7263 BFGS: 591 13:36:13 -2291.607585 18239.8677 BFGS: 592 13:36:13 -2292.269523 31777.7005 BFGS: 593 13:36:13 -2293.065568 17994.2825 BFGS: 594 13:36:13 -2294.189842 16801.9911 BFGS: 595 13:36:13 -2295.192509 28687.5526 BFGS: 596 13:36:13 -2296.210351 25007.1527 BFGS: 597 13:36:13 -2297.214533 17713.3483 BFGS: 598 13:36:13 -2298.102669 19207.6259 BFGS: 599 13:36:13 -2298.408546 22774.7511 BFGS: 600 13:36:13 -2299.420044 20236.2891 BFGS: 601 13:36:13 -2300.487640 22317.9740 BFGS: 602 13:36:14 -2301.566268 39150.8217 BFGS: 603 13:36:14 -2302.531543 79334.1149 BFGS: 604 13:36:14 -2303.627118 36286.7423 BFGS: 605 13:36:14 -2304.480067 15345.4071 Minimization stalled after 606 steps. Maximum force component: 13278.477228355176 eV/Angstrom Maximum stress component: 0.5675566543948087 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.47547761e-01 1.14576028e-01 6.68649270e-01] [7.52452239e-01 8.85423972e-01 3.31350730e-01] [2.47417328e-01 1.14432051e-01 6.68621275e-01] [7.52582672e-01 8.85567949e-01 3.31378725e-01] [4.99941298e-01 4.99677141e-01 1.39935795e-04] [5.00058702e-01 5.00322859e-01 9.99860064e-01] [2.47664907e-01 1.14687154e-01 6.68678938e-01] [7.52335093e-01 8.85312846e-01 3.31321062e-01] [5.00058207e-01 5.00322743e-01 9.99859506e-01] [4.99941793e-01 4.99677257e-01 1.40493924e-04] [7.25304101e-01 1.74814667e-01 7.67961378e-02] [2.74695899e-01 8.25185333e-01 9.23203862e-01] [2.47301759e-01 1.18825313e-01 6.69086954e-01] [7.52698241e-01 8.81174687e-01 3.30913046e-01] [1.70230493e-01 7.83109742e-01 2.73570178e-01] [8.29769507e-01 2.16890258e-01 7.26429822e-01] [7.51585524e-01 8.84471567e-01 3.31070655e-01] [2.48414476e-01 1.15528433e-01 6.68929345e-01] [4.99944204e-01 4.99701283e-01 1.32147126e-04] [5.00055796e-01 5.00298717e-01 9.99867853e-01] [1.70298312e-01 7.82695690e-01 2.73566586e-01] [8.29701688e-01 2.17304310e-01 7.26433414e-01] [6.18256648e-01 5.44972099e-01 6.21379708e-01] [3.81743352e-01 4.55027901e-01 3.78620292e-01] [7.52085614e-01 8.81752859e-01 3.28999451e-01] [2.47914386e-01 1.18247141e-01 6.71000549e-01] [1.70229208e-01 7.83116722e-01 2.73583745e-01] [8.29770792e-01 2.16883278e-01 7.26416255e-01] [7.55301889e-01 8.88451532e-01 3.32189002e-01] [2.44698111e-01 1.11548468e-01 6.67810998e-01] [1.70131906e-01 7.83899981e-01 2.73587493e-01] [8.29868094e-01 2.16100019e-01 7.26412507e-01] [3.82100854e-01 4.55106932e-01 3.78164623e-01] [6.17899146e-01 5.44893068e-01 6.21835377e-01] [5.00062986e-01 5.00363587e-01 9.99844291e-01] [4.99937014e-01 4.99636413e-01 1.55709492e-04] [3.82429426e-01 4.54829136e-01 3.77667751e-01] [6.17570574e-01 5.45170864e-01 6.22332249e-01] [7.25592552e-01 1.75370334e-01 7.54137263e-02] [2.74407448e-01 8.24629666e-01 9.24586274e-01] [2.47416007e-01 1.14433134e-01 6.68616937e-01] [7.52583993e-01 8.85566866e-01 3.31383063e-01] [7.36780439e-01 1.91820307e-01 8.17124613e-02] [2.63219561e-01 8.08179693e-01 9.18287539e-01] [8.29751991e-01 2.17004592e-01 7.26427253e-01] [1.70248009e-01 7.82995408e-01 2.73572747e-01] [7.36785145e-01 1.70726281e-01 6.95436571e-02] [2.63214855e-01 8.29273719e-01 9.30456343e-01] [1.69942860e-01 7.84718028e-01 2.73619386e-01] [8.30057140e-01 2.15281972e-01 7.26380614e-01] [8.29734199e-01 2.17073104e-01 7.26429403e-01] [1.70265801e-01 7.82926896e-01 2.73570597e-01] [1.12421085e-01 1.37534240e-01 1.03157160e-01] [8.87578915e-01 8.62465760e-01 8.96842840e-01] [8.30911640e-01 2.09896653e-01 7.26292436e-01] [1.69088360e-01 7.90103347e-01 2.73707564e-01] [2.48400010e-01 1.15643292e-01 6.68942997e-01] [7.51599990e-01 8.84356708e-01 3.31057003e-01] [3.82100744e-01 4.55053583e-01 3.78145920e-01] [6.17899256e-01 5.44946417e-01 6.21854080e-01] [8.29951241e-01 2.16140454e-01 7.26394134e-01] [1.70048759e-01 7.83859546e-01 2.73605866e-01] [6.54551293e-01 9.51732422e-01 4.00447584e-01] [3.45448707e-01 4.82675782e-02 5.99552416e-01] [3.76674173e-01 4.53136571e-01 3.88411419e-01] [6.23325827e-01 5.46863429e-01 6.11588581e-01] [8.53212601e-01 5.62082320e-01 5.24718745e-01] [1.46787399e-01 4.37917680e-01 4.75281255e-01] [8.53027936e-02 7.86842780e-01 6.46242651e-01] [9.14697206e-01 2.13157220e-01 3.53757349e-01] [1.43839322e-01 1.68556275e-01 8.82125156e-01] [8.56160678e-01 8.31443725e-01 1.17874844e-01] [1.94857722e-01 4.83499089e-01 3.18475866e-01] [8.05142278e-01 5.16500911e-01 6.81524134e-01] [8.54326810e-01 7.62786331e-02 5.06227222e-01] [1.45673190e-01 9.23721367e-01 4.93772778e-01] [7.57613998e-01 6.35645428e-01 4.30976570e-01] [2.42386002e-01 3.64354572e-01 5.69023430e-01] [6.21787275e-01 9.52600758e-01 7.01927993e-01] [3.78212725e-01 4.73992422e-02 2.98072007e-01] [5.38509183e-01 2.14338155e-01 2.49933470e-01] [4.61490817e-01 7.85661845e-01 7.50066530e-01] [3.38346579e-01 7.84621394e-01 5.54424192e-01] [6.61653421e-01 2.15378606e-01 4.45575808e-01] [4.88318973e-01 3.43591670e-01 1.58274500e-01] [5.11681027e-01 6.56408330e-01 8.41725500e-01] [3.63495095e-01 2.33987459e-01 8.61610742e-01] [6.36504905e-01 7.66012541e-01 1.38389258e-01] [3.06454699e-01 8.80844853e-01 7.40099717e-01] [6.93545301e-01 1.19155147e-01 2.59900283e-01] [4.26935402e-01 1.24514878e-01 9.91981782e-01] [5.73064598e-01 8.75485122e-01 8.01821761e-03] [9.39798502e-01 3.82373538e-01 7.56712988e-02] [6.02014981e-02 6.17626462e-01 9.24328701e-01] [7.97413571e-01 5.41649973e-01 1.82701131e-01] [2.02586429e-01 4.58350027e-01 8.17298869e-01] [7.99840001e-01 8.30342411e-01 7.02807184e-01] [2.00159999e-01 1.69657589e-01 2.97192816e-01] [1.11149392e-01 6.02642872e-01 7.55592455e-02] [8.88850608e-01 3.97357128e-01 9.24440755e-01] [1.29548608e-01 1.07930339e-01 5.26491826e-02] [8.70451392e-01 8.92069661e-01 9.47350817e-01]] cellpar = Cell([[11.206356761178998, 0.16161247023770317, -0.05800140455147792], [-2.040647321054295, 6.687197569740914, -0.4415402759779457], [3.7554298746263446, -3.141460206215252, 11.297874053889213]]) forces = [[ 4.82818852e+01 -1.57474184e+01 -1.72028400e+02] [-4.82818852e+01 1.57474184e+01 1.72028400e+02] [-2.89688897e+02 -6.48523102e+03 -2.11298734e+03] [ 2.89688897e+02 6.48523102e+03 2.11298734e+03] [ 7.23548844e+03 8.60330612e+03 -5.86485103e+03] [-7.23548844e+03 -8.60330612e+03 5.86485103e+03] [-5.40485684e+02 8.88134875e+02 2.29922250e+02] [ 5.40485684e+02 -8.88134875e+02 -2.29922250e+02] [ 9.90249651e+03 1.32784772e+04 4.79776503e+01] [-9.90249651e+03 -1.32784772e+04 -4.79776503e+01] [ 3.28384046e+01 -1.38629902e+00 -1.19525837e+01] [-3.28384046e+01 1.38629902e+00 1.19525837e+01] [-2.84697515e-01 -1.73918217e+01 -5.52939605e+01] [ 2.84697515e-01 1.73918217e+01 5.52939605e+01] [ 3.67615938e+03 -1.94763704e+03 1.77894202e+03] [-3.67615938e+03 1.94763704e+03 -1.77894202e+03] [-1.19890462e+02 5.20593759e+01 -8.95307486e+02] [ 1.19890462e+02 -5.20593759e+01 8.95307486e+02] [ 3.86088976e+03 3.95410438e+03 3.86103485e+03] [-3.86088976e+03 -3.95410438e+03 -3.86103485e+03] [ 3.21403987e+01 2.41444284e+01 -2.28731948e+02] [-3.21403987e+01 -2.41444284e+01 2.28731948e+02] [-5.78191256e+01 -2.12730871e+02 -1.00099112e+02] [ 5.78191256e+01 2.12730871e+02 1.00099112e+02] [ 3.82598713e+01 9.15232977e+00 1.57728585e+01] [-3.82598713e+01 -9.15232977e+00 -1.57728585e+01] [-3.88547156e+03 2.24554648e+03 -1.36609179e+03] [ 3.88547156e+03 -2.24554648e+03 1.36609179e+03] [-4.23137986e+01 2.61494190e+01 1.61661956e+01] [ 4.23137986e+01 -2.61494190e+01 -1.61661956e+01] [ 1.79295161e+01 -4.29977694e+02 -4.81168005e+01] [-1.79295161e+01 4.29977694e+02 4.81168005e+01] [ 1.72827509e+03 3.59785983e+02 -5.96736414e+02] [-1.72827509e+03 -3.59785983e+02 5.96736414e+02] [ 7.51144626e+02 -5.18686277e+02 -1.51234597e+03] [-7.51144626e+02 5.18686277e+02 1.51234597e+03] [-2.29763182e+01 9.01953625e+01 2.34665194e+00] [ 2.29763182e+01 -9.01953625e+01 -2.34665194e+00] [-1.82551963e+01 4.76755641e+00 9.57305941e+00] [ 1.82551963e+01 -4.76755641e+00 -9.57305941e+00] [ 7.43141882e+02 5.80216230e+03 2.22016109e+03] [-7.43141882e+02 -5.80216230e+03 -2.22016109e+03] [-2.05225285e+01 -5.65109650e+00 -1.21876034e+01] [ 2.05225285e+01 5.65109650e+00 1.21876034e+01] [-4.32414096e+02 -2.87004799e+02 -2.57010661e+03] [ 4.32414096e+02 2.87004799e+02 2.57010661e+03] [-7.23792615e+00 -4.15753965e+00 1.99580927e+01] [ 7.23792615e+00 4.15753965e+00 -1.99580927e+01] [ 4.21318491e+01 1.07030239e+01 -1.30838159e+01] [-4.21318491e+01 -1.07030239e+01 1.30838159e+01] [ 3.75119203e+02 6.34226604e+02 2.75052870e+03] [-3.75119203e+02 -6.34226604e+02 -2.75052870e+03] [-3.26284533e+00 2.04965623e+00 -3.11591194e+00] [ 3.26284533e+00 -2.04965623e+00 3.11591194e+00] [-1.24029227e+01 2.20029177e+01 -1.35633103e+01] [ 1.24029227e+01 -2.20029177e+01 1.35633103e+01] [-6.36176295e+01 -8.35783040e+01 -9.91096088e+02] [ 6.36176295e+01 8.35783040e+01 9.91096088e+02] [-1.76374467e+03 -6.96616881e+02 5.32900121e+02] [ 1.76374467e+03 6.96616881e+02 -5.32900121e+02] [-5.82639716e+01 -4.83050606e+02 -5.22506661e+01] [ 5.82639716e+01 4.83050606e+02 5.22506661e+01] [ 2.19463975e+01 -9.86238803e+00 -1.72590374e+01] [-2.19463975e+01 9.86238803e+00 1.72590374e+01] [-2.23093241e+01 4.37735518e+00 -2.57378668e+01] [ 2.23093241e+01 -4.37735518e+00 2.57378668e+01] [-4.99262716e+00 4.72643375e+00 -6.91154162e+00] [ 4.99262716e+00 -4.72643375e+00 6.91154162e+00] [-2.13385081e+00 -4.72561838e+00 9.41659617e-01] [ 2.13385081e+00 4.72561838e+00 -9.41659617e-01] [-3.15400722e+00 -7.51169305e+00 1.03730678e+01] [ 3.15400722e+00 7.51169305e+00 -1.03730678e+01] [ 4.30706385e+00 -3.65930736e+00 -8.99094986e-03] [-4.30706385e+00 3.65930736e+00 8.99094986e-03] [-1.29801739e+00 1.80892163e+00 -2.92457227e+00] [ 1.29801739e+00 -1.80892163e+00 2.92457227e+00] [ 3.19297595e+00 -6.41535301e+00 2.34265590e+00] [-3.19297595e+00 6.41535301e+00 -2.34265590e+00] [ 1.07358882e+01 7.70673731e-01 7.45042863e+00] [-1.07358882e+01 -7.70673731e-01 -7.45042863e+00] [-1.81124209e+00 8.81942041e+00 -3.82656824e+00] [ 1.81124209e+00 -8.81942041e+00 3.82656824e+00] [ 2.19012015e+00 1.01711684e+01 -1.19536952e+01] [-2.19012015e+00 -1.01711684e+01 1.19536952e+01] [-1.28979503e+00 3.33907555e+00 -1.14131460e+01] [ 1.28979503e+00 -3.33907555e+00 1.14131460e+01] [-1.26547071e+01 -1.40017396e+01 -1.08986243e+01] [ 1.26547071e+01 1.40017396e+01 1.08986243e+01] [ 1.16505184e-01 -5.34426674e+00 -2.53915955e+00] [-1.16505184e-01 5.34426674e+00 2.53915955e+00] [ 3.68021658e+00 8.80579345e+00 6.06017886e+00] [-3.68021658e+00 -8.80579345e+00 -6.06017886e+00] [ 1.00198673e+01 -1.18207595e+01 -1.50806376e+01] [-1.00198673e+01 1.18207595e+01 1.50806376e+01] [-2.64809949e-02 5.72867930e+00 -2.10726960e+00] [ 2.64809949e-02 -5.72867930e+00 2.10726960e+00] [-6.36167323e+00 3.83716297e+00 -4.98702817e+00] [ 6.36167323e+00 -3.83716297e+00 4.98702817e+00] [-7.52337449e+00 2.22102182e+00 -9.56661443e+00] [ 7.52337449e+00 -2.22102182e+00 9.56661443e+00] [-7.76718142e+00 -1.11945276e+00 -1.72555580e+00] [ 7.76718142e+00 1.11945276e+00 1.72555580e+00]] stress = [0.36176737 0.3792779 0.56755665 0.32430686 0.1329767 0.15069263] energy per atom = -22.59294183502576 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0