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_001 ==== 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 11:16:29 -332.762536 3.442473 BFGS: 1 11:16:29 -338.303360 2.667389 BFGS: 2 11:16:29 -343.555009 2.618618 BFGS: 3 11:16:30 -347.135948 2.615161 BFGS: 4 11:16:30 -349.646958 2.623461 BFGS: 5 11:16:30 -351.592451 2.638081 BFGS: 6 11:16:30 -353.247132 2.654345 BFGS: 7 11:16:30 -354.752450 2.669736 BFGS: 8 11:16:30 -356.194279 2.686018 BFGS: 9 11:16:30 -357.635694 2.703370 BFGS: 10 11:16:30 -358.969326 2.719513 BFGS: 11 11:16:30 -360.633176 2.737744 BFGS: 12 11:16:30 -362.586530 2.753988 BFGS: 13 11:16:31 -364.688381 2.767601 BFGS: 14 11:16:31 -366.878266 2.783175 BFGS: 15 11:16:31 -369.185924 2.807427 BFGS: 16 11:16:31 -371.638234 2.990251 BFGS: 17 11:16:31 -374.223709 3.286534 BFGS: 18 11:16:31 -376.962297 3.544773 BFGS: 19 11:16:31 -379.902641 3.713197 BFGS: 20 11:16:31 -383.083381 3.805155 BFGS: 21 11:16:32 -386.441482 3.955094 BFGS: 22 11:16:32 -389.942458 3.987109 BFGS: 23 11:16:33 -393.660092 4.020260 BFGS: 24 11:16:33 -397.371832 4.132179 BFGS: 25 11:16:33 -400.880628 4.211175 BFGS: 26 11:16:33 -404.067256 4.200925 BFGS: 27 11:16:34 -407.548383 4.096790 BFGS: 28 11:16:35 -410.794615 3.902837 BFGS: 29 11:16:35 -414.148208 3.697469 BFGS: 30 11:16:35 -417.549275 3.474023 BFGS: 31 11:16:35 -420.953156 3.410533 BFGS: 32 11:16:35 -424.380228 3.479365 BFGS: 33 11:16:36 -427.428874 3.534308 BFGS: 34 11:16:36 -430.294539 3.580041 BFGS: 35 11:16:37 -432.794203 3.623947 BFGS: 36 11:16:37 -434.754587 3.653010 BFGS: 37 11:16:37 -436.321909 3.676343 BFGS: 38 11:16:38 -437.754470 3.821351 BFGS: 39 11:16:38 -438.956981 3.714980 BFGS: 40 11:16:38 -440.108107 4.697887 BFGS: 41 11:16:39 -441.181206 4.632980 BFGS: 42 11:16:39 -442.245950 4.027958 BFGS: 43 11:16:39 -443.313232 3.793835 BFGS: 44 11:16:40 -444.408879 3.749958 BFGS: 45 11:16:40 -445.492276 3.765952 BFGS: 46 11:16:40 -446.582620 3.780931 BFGS: 47 11:16:41 -447.670586 3.793052 BFGS: 48 11:16:41 -448.759107 3.802963 BFGS: 49 11:16:41 -449.847894 3.806686 BFGS: 50 11:16:42 -450.934712 3.805359 BFGS: 51 11:16:42 -452.017969 3.803443 BFGS: 52 11:16:42 -453.094165 3.805724 BFGS: 53 11:16:43 -454.157834 3.812125 BFGS: 54 11:16:43 -455.205674 3.820575 BFGS: 55 11:16:43 -456.235512 3.825854 BFGS: 56 11:16:44 -457.250101 3.828122 BFGS: 57 11:16:44 -458.252583 3.824545 BFGS: 58 11:16:44 -459.247628 3.818229 BFGS: 59 11:16:44 -460.237597 3.812414 BFGS: 60 11:16:45 -461.222881 3.804561 BFGS: 61 11:16:45 -462.204456 3.795772 BFGS: 62 11:16:45 -463.182592 3.787472 BFGS: 63 11:16:45 -464.156594 3.776683 BFGS: 64 11:16:45 -465.130233 3.765091 BFGS: 65 11:16:46 -466.105435 3.752530 BFGS: 66 11:16:46 -467.082672 3.740487 BFGS: 67 11:16:46 -468.061630 3.730674 BFGS: 68 11:16:46 -469.039694 3.727904 BFGS: 69 11:16:46 -470.013302 3.727157 BFGS: 70 11:16:47 -470.980208 3.722205 BFGS: 71 11:16:47 -471.941617 3.712793 BFGS: 72 11:16:47 -472.902363 3.701553 BFGS: 73 11:16:47 -473.852748 3.687596 BFGS: 74 11:16:48 -474.550867 48.110532 BFGS: 75 11:16:48 -475.502633 3.644265 BFGS: 76 11:16:48 -476.420582 3.612314 BFGS: 77 11:16:48 -477.345298 3.611649 BFGS: 78 11:16:49 -478.268875 3.623327 BFGS: 79 11:16:49 -479.192313 3.639206 BFGS: 80 11:16:49 -480.100034 3.638096 BFGS: 81 11:16:49 -481.101703 3.669315 BFGS: 82 11:16:50 -482.063434 3.699091 BFGS: 83 11:16:50 -482.994733 3.710378 BFGS: 84 11:16:51 -483.921433 3.725043 BFGS: 85 11:16:51 -484.841287 3.731436 BFGS: 86 11:16:51 -485.755887 3.737816 BFGS: 87 11:16:51 -486.677469 3.742410 BFGS: 88 11:16:52 -487.701840 3.724415 BFGS: 89 11:16:52 -488.768688 3.652722 BFGS: 90 11:16:52 -489.801240 3.582794 BFGS: 91 11:16:52 -490.787359 3.535736 BFGS: 92 11:16:53 -491.725522 3.502216 BFGS: 93 11:16:53 -492.630531 3.474111 BFGS: 94 11:16:54 -493.515590 3.454928 BFGS: 95 11:16:54 -494.386741 3.485565 BFGS: 96 11:16:54 -495.251887 3.533066 BFGS: 97 11:16:54 -496.116839 3.583790 BFGS: 98 11:16:55 -496.984948 3.637385 BFGS: 99 11:16:55 -497.856735 3.696081 BFGS: 100 11:16:55 -498.733099 3.755496 BFGS: 101 11:16:56 -499.615611 3.857628 BFGS: 102 11:16:56 -500.677366 5.376856 BFGS: 103 11:16:57 -501.959878 6.867013 BFGS: 104 11:16:57 -502.847178 7.736040 BFGS: 105 11:16:58 -503.657637 7.452802 BFGS: 106 11:16:58 -504.550082 6.478235 BFGS: 107 11:16:59 -505.485113 6.004582 BFGS: 108 11:17:00 -506.802119 5.324183 BFGS: 109 11:17:00 -508.495582 5.869849 BFGS: 110 11:17:00 -509.738740 5.699189 BFGS: 111 11:17:00 -510.988040 6.305409 BFGS: 112 11:17:01 -512.171941 6.672597 BFGS: 113 11:17:01 -513.261933 6.649252 BFGS: 114 11:17:01 -514.371678 6.570532 BFGS: 115 11:17:02 -515.444059 11.142433 BFGS: 116 11:17:02 -516.494661 8.680237 BFGS: 117 11:17:02 -517.629207 94.098893 BFGS: 118 11:17:02 -518.295040 61.898898 BFGS: 119 11:17:03 -519.451075 55.176393 BFGS: 120 11:17:03 -520.598819 36.656183 BFGS: 121 11:17:03 -521.931592 23.806629 BFGS: 122 11:17:04 -523.274458 16.161683 BFGS: 123 11:17:04 -524.733555 10.971478 BFGS: 124 11:17:04 -526.350919 8.276365 BFGS: 125 11:17:04 -527.877963 7.408294 BFGS: 126 11:17:05 -529.777472 6.774816 BFGS: 127 11:17:05 -531.566317 6.250268 BFGS: 128 11:17:05 -533.371759 7.090700 BFGS: 129 11:17:06 -535.102819 9.276473 BFGS: 130 11:17:06 -536.663638 11.201002 BFGS: 131 11:17:06 -538.507537 7.933187 BFGS: 132 11:17:07 -540.229562 8.284956 BFGS: 133 11:17:07 -541.928439 8.653156 BFGS: 134 11:17:07 -543.785200 10.485431 BFGS: 135 11:17:07 -545.389843 12.810414 BFGS: 136 11:17:08 -546.650104 7.829738 BFGS: 137 11:17:08 -548.201307 12.225388 BFGS: 138 11:17:08 -549.345103 38.860086 BFGS: 139 11:17:08 -550.319787 86.602404 BFGS: 140 11:17:09 -551.894723 71.200665 BFGS: 141 11:17:09 -553.462618 53.318746 BFGS: 142 11:17:09 -554.830937 43.419179 BFGS: 143 11:17:09 -556.328128 40.191582 BFGS: 144 11:17:10 -557.873306 35.619694 BFGS: 145 11:17:10 -559.369982 31.447983 BFGS: 146 11:17:10 -560.936246 27.600444 BFGS: 147 11:17:11 -562.534808 25.384846 BFGS: 148 11:17:11 -564.176390 23.022708 BFGS: 149 11:17:11 -565.868974 20.927056 BFGS: 150 11:17:11 -567.628085 18.777598 BFGS: 151 11:17:12 -569.432118 17.105921 BFGS: 152 11:17:12 -571.541052 16.592852 BFGS: 153 11:17:12 -573.135440 16.406403 BFGS: 154 11:17:12 -574.493172 16.343781 BFGS: 155 11:17:13 -575.637654 16.816273 BFGS: 156 11:17:13 -576.872155 16.952072 BFGS: 157 11:17:13 -578.084485 16.680173 BFGS: 158 11:17:14 -579.348472 16.336075 BFGS: 159 11:17:14 -580.630006 15.810000 BFGS: 160 11:17:14 -581.912853 15.153000 BFGS: 161 11:17:14 -583.205121 14.560932 BFGS: 162 11:17:14 -584.485631 13.805311 BFGS: 163 11:17:14 -585.769821 13.161767 BFGS: 164 11:17:15 -587.095482 12.517888 BFGS: 165 11:17:15 -589.142300 15.781702 BFGS: 166 11:17:15 -591.298332 18.892415 BFGS: 167 11:17:15 -593.569463 21.000458 BFGS: 168 11:17:15 -595.197598 731.024563 BFGS: 169 11:17:16 -597.235535 444.172559 BFGS: 170 11:17:16 -599.456759 235.214723 BFGS: 171 11:17:16 -601.744622 243.010783 BFGS: 172 11:17:16 -604.167103 147.774138 BFGS: 173 11:17:16 -606.978116 129.627998 BFGS: 174 11:17:16 -610.529958 102.037783 BFGS: 175 11:17:17 -614.498186 81.402930 BFGS: 176 11:17:17 -619.334441 61.317442 BFGS: 177 11:17:17 -622.555942 50.806460 BFGS: 178 11:17:17 -625.351182 50.642657 BFGS: 179 11:17:17 -629.625546 38.409237 BFGS: 180 11:17:18 -633.606405 34.877491 BFGS: 181 11:17:18 -637.068533 33.464188 BFGS: 182 11:17:18 -640.937401 28.690757 BFGS: 183 11:17:18 -643.969631 22.206615 BFGS: 184 11:17:18 -647.314928 24.422268 BFGS: 185 11:17:18 -650.762845 26.132596 BFGS: 186 11:17:18 -654.138465 26.624346 BFGS: 187 11:17:19 -657.721933 33.279101 BFGS: 188 11:17:19 -661.530655 41.477026 BFGS: 189 11:17:19 -664.588187 65.497801 BFGS: 190 11:17:19 -667.823610 82.597838 BFGS: 191 11:17:19 -671.284019 61.900548 BFGS: 192 11:17:20 -674.553777 55.884521 BFGS: 193 11:17:20 -677.750103 46.642517 BFGS: 194 11:17:20 -680.770405 39.224263 BFGS: 195 11:17:20 -684.294611 35.714805 BFGS: 196 11:17:20 -687.126071 124.023191 BFGS: 197 11:17:21 -690.954207 133.159908 BFGS: 198 11:17:21 -697.933109 114.698778 BFGS: 199 11:17:21 -701.281767 74.597401 BFGS: 200 11:17:21 -707.128902 63.140163 BFGS: 201 11:17:21 -713.088761 63.809404 BFGS: 202 11:17:21 -719.278359 65.569498 BFGS: 203 11:17:22 -725.488250 68.123975 BFGS: 204 11:17:22 -731.187772 70.950490 BFGS: 205 11:17:22 -736.569572 68.846233 BFGS: 206 11:17:22 -741.921463 63.934639 BFGS: 207 11:17:22 -747.322443 54.896807 BFGS: 208 11:17:22 -752.595474 44.625491 BFGS: 209 11:17:23 -758.045531 30.958955 BFGS: 210 11:17:23 -763.376906 50.674465 BFGS: 211 11:17:23 -767.996904 64.503684 BFGS: 212 11:17:23 -772.489284 53.258887 BFGS: 213 11:17:23 -777.203466 51.794172 BFGS: 214 11:17:23 -781.590477 50.738056 BFGS: 215 11:17:23 -786.085062 48.751147 BFGS: 216 11:17:24 -790.282109 47.798885 BFGS: 217 11:17:24 -794.349143 46.822379 BFGS: 218 11:17:24 -798.451792 45.112985 BFGS: 219 11:17:24 -802.665841 42.931108 BFGS: 220 11:17:24 -806.816465 41.233914 BFGS: 221 11:17:24 -811.433922 36.569032 BFGS: 222 11:17:24 -816.174492 34.818040 BFGS: 223 11:17:24 -821.493030 33.932434 BFGS: 224 11:17:24 -827.110335 36.510761 BFGS: 225 11:17:25 -832.740670 40.397604 BFGS: 226 11:17:25 -837.323196 46.431459 BFGS: 227 11:17:25 -843.790901 54.730423 BFGS: 228 11:17:25 -850.010069 58.729824 BFGS: 229 11:17:25 -857.003470 62.239285 BFGS: 230 11:17:25 -864.763667 58.816480 BFGS: 231 11:17:25 -872.559712 54.224810 BFGS: 232 11:17:25 -880.585736 57.444472 BFGS: 233 11:17:26 -886.357527 56.121675 BFGS: 234 11:17:26 -892.116256 57.237904 BFGS: 235 11:17:26 -898.395188 60.389354 BFGS: 236 11:17:26 -903.231868 99.264929 BFGS: 237 11:17:26 -906.076056 113.280964 BFGS: 238 11:17:26 -909.372718 122.112530 BFGS: 239 11:17:26 -913.033375 114.129648 BFGS: 240 11:17:26 -916.830203 69.729775 BFGS: 241 11:17:26 -920.653725 67.570450 BFGS: 242 11:17:26 -924.587335 81.450776 BFGS: 243 11:17:27 -928.561350 98.116083 BFGS: 244 11:17:27 -931.070872 111.315087 BFGS: 245 11:17:27 -935.345281 109.118757 BFGS: 246 11:17:27 -936.498834 137.745227 BFGS: 247 11:17:27 -938.029536 217.043917 BFGS: 248 11:17:27 -939.819514 278.012353 BFGS: 249 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567 11:18:01 -2770.256218 3703.210489 BFGS: 568 11:18:01 -2778.223021 3830.920325 BFGS: 569 11:18:01 -2785.149003 3313.045838 BFGS: 570 11:18:01 -2794.168848 3603.006245 BFGS: 571 11:18:01 -2798.204743 3579.651920 BFGS: 572 11:18:01 -2794.519054 3660.829735 BFGS: 573 11:18:01 -2803.294919 4008.666293 BFGS: 574 11:18:02 -2810.370199 4213.641099 BFGS: 575 11:18:02 -2815.533503 4426.156567 BFGS: 576 11:18:02 -2819.040220 4312.345443 BFGS: 577 11:18:02 -2820.898916 7359.817869 BFGS: 578 11:18:02 -2823.461200 4284.640517 BFGS: 579 11:18:02 -2825.440351 9008.691982 BFGS: 580 11:18:02 -2826.895359 4266.401278 BFGS: 581 11:18:02 -2828.783690 4222.242846 BFGS: 582 11:18:03 -2829.645107 4420.091347 BFGS: 583 11:18:03 -2831.246599 4247.374658 BFGS: 584 11:18:03 -2833.144195 4285.747607 BFGS: 585 11:18:03 -2834.973812 4042.736225 BFGS: 586 11:18:03 -2833.220120 3756.954251 BFGS: 587 11:18:03 -2834.481575 4413.556743 BFGS: 588 11:18:03 -2839.537928 6051.594017 BFGS: 589 11:18:03 -2843.144318 5676.354847 BFGS: 590 11:18:03 -2845.200313 10695.333701 BFGS: 591 11:18:03 -2848.591484 3904.058508 BFGS: 592 11:18:04 -2850.252596 11450.185596 BFGS: 593 11:18:04 -2849.124912 3865.636658 BFGS: 594 11:18:04 -2845.408534 13030.146031 BFGS: 595 11:18:04 -2846.526385 8213.499815 BFGS: 596 11:18:04 -2849.496256 5519.871056 BFGS: 597 11:18:04 -2858.274176 4022.751982 BFGS: 598 11:18:04 -2859.995539 4309.013125 BFGS: 599 11:18:04 -2864.732136 3072.731773 BFGS: 600 11:18:05 -2869.503522 3581.734399 BFGS: 601 11:18:05 -2872.888058 3825.505788 BFGS: 602 11:18:05 -2875.923624 3771.914006 BFGS: 603 11:18:05 -2878.789342 3747.100400 BFGS: 604 11:18:05 -2881.332958 3679.999687 BFGS: 605 11:18:05 -2883.967309 3596.011508 BFGS: 606 11:18:05 -2886.593041 3479.886865 BFGS: 607 11:18:05 -2888.895914 3339.778451 BFGS: 608 11:18:05 -2891.424784 3199.369339 BFGS: 609 11:18:05 -2893.428603 3005.333418 BFGS: 610 11:18:06 -2895.492083 2893.743565 BFGS: 611 11:18:06 -2897.422323 2812.211066 BFGS: 612 11:18:06 -2899.418774 2752.316346 BFGS: 613 11:18:06 -2901.280637 2692.708031 BFGS: 614 11:18:06 -2903.119391 2630.042759 BFGS: 615 11:18:06 -2904.892759 2589.163735 BFGS: 616 11:18:06 -2906.710513 2596.450386 BFGS: 617 11:18:06 -2908.576741 2624.351103 BFGS: 618 11:18:06 -2910.221504 81951.765828 BFGS: 619 11:18:06 -2911.342140 42167.649514 BFGS: 620 11:18:07 -2912.928372 24117.267417 BFGS: 621 11:18:07 -2914.509950 22982.434968 BFGS: 622 11:18:07 -2915.631326 11835.069588 BFGS: 623 11:18:07 -2916.930382 10533.156280 BFGS: 624 11:18:07 -2917.849851 10426.410927 BFGS: 625 11:18:07 -2918.207924 38204.187146 BFGS: 626 11:18:07 -2916.860388 10955.659518 BFGS: 627 11:18:07 -2918.614433 7734.128303 BFGS: 628 11:18:07 -2920.942623 6155.537366 BFGS: 629 11:18:07 -2923.819071 8773.407819 BFGS: 630 11:18:08 -2925.243781 6790.110479 BFGS: 631 11:18:08 -2927.638193 7376.665101 BFGS: 632 11:18:08 -2928.884913 7958.117173 BFGS: 633 11:18:08 -2931.273026 8338.663454 BFGS: 634 11:18:08 -2930.449348 15536.049225 BFGS: 635 11:18:08 -2926.702070 9203.572720 BFGS: 636 11:18:08 -2928.214806 9820.766851 BFGS: 637 11:18:08 -2932.560334 17808.362672 BFGS: 638 11:18:08 -2933.049945 27224.551802 BFGS: 639 11:18:08 -2936.556372 28964.493472 BFGS: 640 11:18:09 -2939.343251 29499.796866 BFGS: 641 11:18:09 -2945.256350 19897.049993 BFGS: 642 11:18:09 -2947.028060 16207.693342 BFGS: 643 11:18:09 -2951.413676 21552.223613 BFGS: 644 11:18:09 -2958.162304 50876.609245 BFGS: 645 11:18:09 -2963.413675 15475.284676 BFGS: 646 11:18:09 -2972.435514 15735.017569 BFGS: 647 11:18:09 -2986.484451 5745.869325 BFGS: 648 11:18:09 -2999.087644 8731.509870 BFGS: 649 11:18:10 -3007.794769 6946.905767 BFGS: 650 11:18:10 -3016.261211 6460.630856 BFGS: 651 11:18:10 -3021.814903 9421.128891 BFGS: 652 11:18:10 -3027.113987 9749.983408 BFGS: 653 11:18:10 -3030.354161 8969.048497 BFGS: 654 11:18:10 -3030.393593 8563.728678 BFGS: 655 11:18:10 -3035.699068 7774.536091 BFGS: 656 11:18:10 -3040.954133 7292.816861 BFGS: 657 11:18:10 -3047.713661 6112.642902 BFGS: 658 11:18:10 -3053.674920 5380.272085 BFGS: 659 11:18:10 -3054.757809 6093.826863 BFGS: 660 11:18:11 -3056.105852 13364.998921 BFGS: 661 11:18:11 -3057.370183 8784.109525 BFGS: 662 11:18:11 -3051.751469 18966.166434 BFGS: 663 11:18:11 -3055.130170 14620.540269 BFGS: 664 11:18:11 -3067.748280 11118.835111 BFGS: 665 11:18:11 -3073.160468 4434.914253 BFGS: 666 11:18:11 -3078.052371 4543.848752 BFGS: 667 11:18:11 -3083.310990 5113.304072 BFGS: 668 11:18:11 -3085.113823 5669.923999 BFGS: 669 11:18:12 -3088.330260 6234.075106 BFGS: 670 11:18:12 -3084.234261 11498.248464 BFGS: 671 11:18:12 -3091.939668 9665.073036 BFGS: 672 11:18:12 -3099.232304 10786.453300 BFGS: 673 11:18:12 -3101.454540 6436.291478 BFGS: 674 11:18:12 -3104.884611 3255.473471 BFGS: 675 11:18:12 -3107.686447 2798.087389 BFGS: 676 11:18:12 -3110.673551 3518.001556 BFGS: 677 11:18:13 -3113.289267 3523.538818 BFGS: 678 11:18:13 -3115.790516 3299.476053 BFGS: 679 11:18:13 -3118.198478 3301.023297 BFGS: 680 11:18:13 -3120.580338 3501.475288 BFGS: 681 11:18:13 -3122.952295 3723.737436 BFGS: 682 11:18:13 -3125.234503 4015.726304 BFGS: 683 11:18:13 -3127.392696 7452.223625 BFGS: 684 11:18:14 -3129.299397 21415.218768 BFGS: 685 11:18:14 -3130.743378 27930.507981 BFGS: 686 11:18:14 -3132.181021 7477.586042 BFGS: 687 11:18:14 -3133.813210 8729.823630 BFGS: 688 11:18:14 -3135.328855 17753.163091 BFGS: 689 11:18:14 -3136.704015 29743.677493 BFGS: 690 11:18:14 -3137.046404 67589.057986 BFGS: 691 11:18:14 -3138.048976 42051.801866 BFGS: 692 11:18:15 -3139.646490 25806.557700 BFGS: 693 11:18:15 -3140.868954 136856.564019 BFGS: 694 11:18:15 -3141.423504 47236.758878 BFGS: 695 11:18:15 -3143.521610 25719.237927 BFGS: 696 11:18:15 -3145.165757 37159.979290 BFGS: 697 11:18:15 -3146.094638 14372.636736 BFGS: 698 11:18:15 -3144.792862 15569.620766 BFGS: 699 11:18:15 -3148.398674 26738.185955 BFGS: 700 11:18:15 -3152.295150 10563.554704 BFGS: 701 11:18:16 -3151.270735 15869.186438 BFGS: 702 11:18:16 -3154.740509 8659.539454 BFGS: 703 11:18:16 -3157.657034 8896.783065 BFGS: 704 11:18:16 -3159.183462 12046.917168 BFGS: 705 11:18:16 -3161.907048 9576.933012 BFGS: 706 11:18:16 -3162.445241 9040.355284 BFGS: 707 11:18:16 -3164.704202 6896.542247 BFGS: 708 11:18:16 -3167.576381 9276.883811 BFGS: 709 11:18:16 -3166.556698 10839.788850 BFGS: 710 11:18:17 -3163.370408 34669.998945 Minimization stalled after 711 steps. Maximum force component: 35598.854675785646 eV/Angstrom Maximum stress component: 0.7725559833674739 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 = [[3.01627039e-01 2.04220697e-01 6.76285424e-01] [6.98372961e-01 7.95779303e-01 3.23714576e-01] [3.01731416e-01 2.04435728e-01 6.76511171e-01] [6.98268584e-01 7.95564272e-01 3.23488829e-01] [5.03839252e-01 5.07102942e-01 6.09931430e-03] [4.96160748e-01 4.92897058e-01 9.93900686e-01] [3.01609428e-01 2.04219767e-01 6.76295040e-01] [6.98390572e-01 7.95780233e-01 3.23704960e-01] [5.00598337e-01 4.98738620e-01 9.99415313e-01] [4.99401663e-01 5.01261380e-01 5.84686921e-04] [9.26566905e-01 2.97778793e-01 1.25497537e-01] [7.34330948e-02 7.02221207e-01 8.74502463e-01] [3.01814895e-01 2.04590583e-01 6.76691992e-01] [6.98185105e-01 7.95409417e-01 3.23308008e-01] [2.53509417e-01 8.86862888e-01 2.95218041e-01] [7.46490583e-01 1.13137112e-01 7.04781959e-01] [7.00640618e-01 7.96704454e-01 3.22203673e-01] [2.99359382e-01 2.03295546e-01 6.77796327e-01] [5.00370629e-01 4.99126704e-01 9.99613957e-01] [4.99629371e-01 5.00873296e-01 3.86043329e-04] [9.52308120e-02 4.15132466e-01 4.59763707e-01] [9.04769188e-01 5.84867534e-01 5.40236293e-01] [3.01770884e-01 2.04504617e-01 6.76583125e-01] [6.98229116e-01 7.95495383e-01 3.23416875e-01] [6.98166472e-01 7.95378806e-01 3.23286861e-01] [3.01833528e-01 2.04621194e-01 6.76713139e-01] [2.50749889e-01 8.92975823e-01 2.93649667e-01] [7.49250111e-01 1.07024177e-01 7.06350333e-01] [6.98484187e-01 7.95957825e-01 3.23902759e-01] [3.01515813e-01 2.04042175e-01 6.76097241e-01] [2.53518512e-01 8.86918002e-01 2.95252666e-01] [7.46481488e-01 1.13081998e-01 7.04747334e-01] [6.98473634e-01 7.95952538e-01 3.23905302e-01] [3.01526366e-01 2.04047462e-01 6.76094698e-01] [5.00446659e-01 4.98984808e-01 9.99548536e-01] [4.99553341e-01 5.01015192e-01 4.51464114e-04] [6.98273431e-01 7.95574252e-01 3.23501135e-01] [3.01726569e-01 2.04425748e-01 6.76498865e-01] [9.26499616e-01 2.97857894e-01 1.25455049e-01] [7.35003845e-02 7.02142106e-01 8.74544951e-01] [3.04168982e-01 2.08516091e-01 6.81096217e-01] [6.95831018e-01 7.91483909e-01 3.18903783e-01] [9.25913451e-01 2.96571944e-01 1.24977387e-01] [7.40865491e-02 7.03428056e-01 8.75022613e-01] [7.46494225e-01 1.13126779e-01 7.04784701e-01] [2.53505775e-01 8.86873221e-01 2.95215299e-01] [9.26927901e-01 2.98219267e-01 1.25861079e-01] [7.30720990e-02 7.01780733e-01 8.74138921e-01] [9.27944692e-01 2.99731787e-01 1.26578148e-01] [7.20553076e-02 7.00268213e-01 8.73421852e-01] [7.46673716e-01 1.12540193e-01 7.04883537e-01] [2.53326284e-01 8.87459807e-01 2.95116463e-01] [9.28623433e-01 3.00452344e-01 1.27307103e-01] [7.13765670e-02 6.99547656e-01 8.72692897e-01] [7.47474635e-01 1.10766728e-01 7.05321213e-01] [2.52525365e-01 8.89233272e-01 2.94678787e-01] [3.06017310e-01 2.04413718e-01 6.74291678e-01] [6.93982690e-01 7.95586282e-01 3.25708322e-01] [6.98228795e-01 7.95496206e-01 3.23417042e-01] [3.01771205e-01 2.04503794e-01 6.76582958e-01] [7.48533793e-01 1.09128126e-01 7.06111217e-01] [2.51466207e-01 8.90871874e-01 2.93888783e-01] [3.02024217e-01 2.04990794e-01 6.77107480e-01] [6.97975783e-01 7.95009206e-01 3.22892520e-01] [6.98179253e-01 7.95397066e-01 3.23310687e-01] [3.01820747e-01 2.04602934e-01 6.76689313e-01] [4.03159861e-02 7.79269917e-01 4.33383316e-01] [9.59684014e-01 2.20730083e-01 5.66616684e-01] [2.47315104e-01 8.40192302e-01 7.04457427e-01] [7.52684896e-01 1.59807698e-01 2.95542573e-01] [1.07079297e-01 9.77269172e-01 7.78668848e-01] [8.92920703e-01 2.27308275e-02 2.21331152e-01] [2.71983388e-01 6.10707049e-01 3.63020732e-01] [7.28016612e-01 3.89292951e-01 6.36979268e-01] [8.14304430e-01 9.66525708e-01 4.89109333e-01] [1.85695570e-01 3.34742922e-02 5.10890667e-01] [7.61807248e-01 4.61167613e-01 2.85726269e-01] [2.38192752e-01 5.38832387e-01 7.14273731e-01] [4.97001883e-01 9.42356772e-01 8.26795777e-01] [5.02998117e-01 5.76432275e-02 1.73204223e-01] [4.55666568e-01 1.75805303e-01 3.03622637e-01] [5.44333432e-01 8.24194697e-01 6.96377363e-01] [4.77505127e-01 6.58609318e-01 4.43300459e-01] [5.22494873e-01 3.41390682e-01 5.56699541e-01] [6.72079954e-01 3.13472506e-01 9.07152689e-01] [3.27920046e-01 6.86527494e-01 9.28473110e-02] [3.56784724e-01 3.93600560e-01 8.69876542e-01] [6.43215276e-01 6.06399440e-01 1.30123458e-01] [2.96158729e-01 8.48554539e-01 9.19294282e-01] [7.03841271e-01 1.51445461e-01 8.07057176e-02] [3.31349831e-01 2.28998469e-01 9.40552707e-02] [6.68650169e-01 7.71001531e-01 9.05944729e-01] [9.17873753e-01 9.23013382e-01 9.89323992e-01] [8.21262470e-02 7.69866177e-02 1.06760076e-02] [8.87386104e-01 6.55829503e-01 2.09032868e-01] [1.12613896e-01 3.44170497e-01 7.90967132e-01] [8.71648448e-01 8.71972129e-01 6.90215998e-01] [1.28351552e-01 1.28027871e-01 3.09784002e-01] [1.14312312e-01 6.09347197e-01 1.70052043e-01] [8.85687688e-01 3.90652803e-01 8.29947957e-01] [8.76728216e-02 4.20543913e-01 2.60386043e-01] [9.12327178e-01 5.79456087e-01 7.39613957e-01]] cellpar = Cell([[11.175430105450737, -0.35063299946554816, -0.036505116156461494], [-2.2910489852321434, 6.504590068498743, -0.33655005015079265], [3.761901112250475, -2.7886064337498992, 11.461518830713786]]) forces = [[-1.32330123e+03 3.85804251e+03 7.03178467e+02] [ 1.32330123e+03 -3.85804251e+03 -7.03178467e+02] [ 5.55667331e+03 3.94893953e+03 -3.94077248e+03] [-5.55667331e+03 -3.94893953e+03 3.94077248e+03] [-4.51945531e+00 -8.60593896e+01 -2.10048881e-01] [ 4.51945531e+00 8.60593896e+01 2.10048881e-01] [ 1.13474684e+03 -2.71719226e+03 -7.51663796e+02] [-1.13474684e+03 2.71719226e+03 7.51663796e+02] [-3.18058733e+02 -3.80378668e+02 2.72256818e+01] [ 3.18058733e+02 3.80378668e+02 -2.72256818e+01] [ 2.92108167e+02 -2.91591257e+02 -4.21442190e+02] [-2.92108167e+02 2.91591257e+02 4.21442190e+02] [ 4.00423587e+03 4.51191413e+03 -1.14591734e+04] [-4.00423587e+03 -4.51191413e+03 1.14591734e+04] [ 1.97778189e+02 -7.50550887e+02 -9.95226948e+03] [-1.97778189e+02 7.50550887e+02 9.95226948e+03] [-9.04207543e+00 5.62164803e+00 2.25796643e+01] [ 9.04207543e+00 -5.62164803e+00 -2.25796643e+01] [ 4.03819489e+02 3.51896715e+02 1.99316806e+02] [-4.03819489e+02 -3.51896715e+02 -1.99316806e+02] [-4.77941659e+00 -1.82080242e+00 5.14114728e+00] [ 4.77941659e+00 1.82080242e+00 -5.14114728e+00] [-1.77800498e+04 -4.14837968e+03 -3.45025698e+04] [ 1.77800498e+04 4.14837968e+03 3.45025698e+04] [ 3.75731095e+03 -9.23656441e+02 -5.42492756e+03] [-3.75731095e+03 9.23656441e+02 5.42492756e+03] [ 5.90485107e+01 4.69088138e+01 2.50527326e+01] [-5.90485107e+01 -4.69088138e+01 -2.50527326e+01] [ 9.42919645e+03 1.69637624e+03 9.42096679e+03] [-9.42919645e+03 -1.69637624e+03 -9.42096679e+03] [ 8.11581478e+02 3.72571843e+01 3.47029506e+01] [-8.11581478e+02 -3.72571843e+01 -3.47029506e+01] [-9.17703795e+03 -1.53637682e+03 -9.84664904e+03] [ 9.17703795e+03 1.53637682e+03 9.84664904e+03] [-3.48040106e+01 2.80427363e+02 -2.51915345e+02] [ 3.48040106e+01 -2.80427363e+02 2.51915345e+02] [ 5.74228057e+03 5.55186961e+03 -4.52986940e+03] [-5.74228057e+03 -5.55186961e+03 4.52986940e+03] [ 1.02408726e+02 -2.64189371e+02 3.60345577e+02] [-1.02408726e+02 2.64189371e+02 -3.60345577e+02] [-7.86089143e+01 4.40600244e+01 1.20774295e+00] [ 7.86089143e+01 -4.40600244e+01 -1.20774295e+00] [-4.83229624e+02 7.86828858e+01 2.93534513e+02] [ 4.83229624e+02 -7.86828858e+01 -2.93534513e+02] [ 1.02028716e+03 -5.75030235e+02 -9.52845170e+03] [-1.02028716e+03 5.75030235e+02 9.52845170e+03] [ 4.47086671e+01 4.84592194e+02 -1.27240010e+02] [-4.47086671e+01 -4.84592194e+02 1.27240010e+02] [-4.96804578e+00 -1.23157529e+02 6.77704434e+01] [ 4.96804578e+00 1.23157529e+02 -6.77704434e+01] [ 1.49460714e+02 7.29562745e+01 -2.01925755e+02] [-1.49460714e+02 -7.29562745e+01 2.01925755e+02] [ 7.18277556e+01 1.06462247e+02 -1.62169035e+02] [-7.18277556e+01 -1.06462247e+02 1.62169035e+02] [-3.79934173e+01 -5.75849519e+00 -4.72585438e+00] [ 3.79934173e+01 5.75849519e+00 4.72585438e+00] [-8.41496973e+01 1.59473005e+02 -1.58279086e+01] [ 8.41496973e+01 -1.59473005e+02 1.58279086e+01] [-1.65650814e+04 -2.46546217e+03 -3.55988547e+04] [ 1.65650814e+04 2.46546217e+03 3.55988547e+04] [-6.92247929e+01 -1.52764349e+02 -1.57002358e+02] [ 6.92247929e+01 1.52764349e+02 1.57002358e+02] [ 2.73755771e+02 -1.37767548e+02 -2.78024003e+02] [-2.73755771e+02 1.37767548e+02 2.78024003e+02] [-1.49822714e+03 3.18810988e+03 -4.26228678e+03] [ 1.49822714e+03 -3.18810988e+03 4.26228678e+03] [-2.92066059e+00 4.80387446e-01 1.67408666e+00] [ 2.92066059e+00 -4.80387446e-01 -1.67408666e+00] [-2.17251829e+00 -3.42532740e+00 5.94174951e+00] [ 2.17251829e+00 3.42532740e+00 -5.94174951e+00] [-6.36671841e+00 3.07607044e+00 -4.37060880e+00] [ 6.36671841e+00 -3.07607044e+00 4.37060880e+00] [ 6.62423807e-01 -4.32799760e+00 2.21123012e+00] [-6.62423807e-01 4.32799760e+00 -2.21123012e+00] [-1.73304436e+00 -2.80521199e+00 -1.05266321e+00] [ 1.73304436e+00 2.80521199e+00 1.05266321e+00] [-1.17327150e+00 1.55877771e+00 5.35254503e+00] [ 1.17327150e+00 -1.55877771e+00 -5.35254503e+00] [ 4.62221362e-01 5.83093479e+00 7.30365045e+00] [-4.62221362e-01 -5.83093479e+00 -7.30365045e+00] [-8.83444901e-01 -7.35576388e+00 -6.13185484e-01] [ 8.83444901e-01 7.35576388e+00 6.13185484e-01] [ 4.07572401e+00 2.05294049e+00 -6.29703708e+00] [-4.07572401e+00 -2.05294049e+00 6.29703708e+00] [-4.27144779e+00 -2.93503123e+00 1.15391518e+00] [ 4.27144779e+00 2.93503123e+00 -1.15391518e+00] [-1.15974707e+00 -4.67623577e+00 -2.82248983e-01] [ 1.15974707e+00 4.67623577e+00 2.82248983e-01] [ 8.90540733e+00 2.71385052e+00 4.76315521e-01] [-8.90540733e+00 -2.71385052e+00 -4.76315521e-01] [ 6.68716851e+00 7.34355677e+00 1.08259827e+00] [-6.68716851e+00 -7.34355677e+00 -1.08259827e+00] [-4.80306262e+00 2.88724613e+00 -2.38091146e+01] [ 4.80306262e+00 -2.88724613e+00 2.38091146e+01] [ 2.48982373e+00 7.13682623e+00 2.78731584e+00] [-2.48982373e+00 -7.13682623e+00 -2.78731584e+00] [-3.95542473e-02 1.85705384e-01 1.48871506e+00] [ 3.95542473e-02 -1.85705384e-01 -1.48871506e+00] [-9.72979585e-01 -4.24935744e+00 1.84750088e+00] [ 9.72979585e-01 4.24935744e+00 -1.84750088e+00] [-7.11437837e+00 3.60850187e+00 -1.43096645e+00] [ 7.11437837e+00 -3.60850187e+00 1.43096645e+00]] stress = [ 0.77255598 0.15710568 -0.15881566 0.00693227 -0.1023189 -0.0245963 ] energy per atom = -31.01343536783089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0