element(s): ['O', 'Ti'] AFLOW prototype label: A9B5_aP28_1_18a_10a 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7479', '1.2623741', '1.5112302', '70.2656', '74.379', '71.2998', '0.74916802', '0.96336211', '0.4791692', '0.23658991', '0.030607546', '0.52323792', '0.49710273', '0.3020473', '0.56532543', '0.86924967', '0.36494173', '0.6438348', '0.081352473', '0.64264049', '0.68804305', '0.59721754', '0.69253586', '0.74431244', '0.76650142', '0.98126782', '0.78472035', '0.18076786', '0.017097246', '0.88596684', '0.91632826', '0.37954769', '0.97797829', '0.077825283', '0.63734943', '0.03086138', '0.80687559', '0.97687765', '0.14189149', '0.26456506', '0.028115287', '0.18984987', '0.42700655', '0.2909185', '0.24347456', '0.9014767', '0.33487177', '0.31333337', '0.1450827', '0.65245692', '0.34275833', '0.58816647', '0.6891195', '0.42574753', '0.44611757', '0.31653609', '0.91495997', '0.52894243', '0.69338011', '0.077130773', '0.17586479', '0.33411505', '0.10324323', '0.52574852', '0.48655424', '0.31542676', '0.516249', '0.99242841', '0.3168383', '0.89528547', '0.6554933', '0.5345931', '0.89694442', '0.15834059', '0.52894287', '0.45225503', '0.50973922', '0.68372979', '0.44572289', '0.0098704764', '0.69225003', '0.82072186', '0.67800296', '0.90018762', '0.16817635', '0.83423587', '0.10982242', '0.81269544', '0.18154683', '0.90237032'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.74916802 0.96336211 0.4791692 ] [0.23658991 0.03060755 0.52323792] [0.49710273 0.3020473 0.56532543] [0.86924967 0.36494173 0.6438348 ] [0.08135247 0.64264049 0.68804305] [0.59721754 0.69253586 0.74431244] [0.76650142 0.98126782 0.78472035] [0.18076786 0.01709725 0.88596684] [0.91632826 0.37954769 0.97797829] [0.07782528 0.63734943 0.03086138] [0.80687559 0.97687765 0.14189149] [0.26456506 0.02811529 0.18984987] [0.42700655 0.2909185 0.24347456] [0.9014767 0.33487177 0.31333337] [0.1450827 0.65245692 0.34275833] [0.58816647 0.6891195 0.42574753] [0.44611757 0.31653609 0.91495997] [0.52894243 0.69338011 0.07713077] [0.17586479 0.33411505 0.10324323] [0.52574852 0.48655424 0.31542676] [0.516249 0.99242841 0.3168383 ] [0.89528547 0.6554933 0.5345931 ] [0.89694442 0.15834059 0.52894287] [0.45225503 0.50973922 0.68372979] [0.44572289 0.00987048 0.69225003] [0.82072186 0.67800296 0.90018762] [0.16817635 0.83423587 0.10982242] [0.81269544 0.18154683 0.90237032]] spacegroup = 1 cell = [[5.7479, 0, 0], [2.326391850824, 6.8729496547276, 0], [2.3390114241952, 2.3048009338379, 8.0417947731128]] ========================================= Step Time Energy fmax BFGS: 0 17:12:38 -113.892568 108.5879 BFGS: 1 17:12:39 -135.853351 44.3537 BFGS: 2 17:12:39 -147.060892 47.5307 BFGS: 3 17:12:40 -154.359652 40.8951 BFGS: 4 17:12:40 -160.508407 35.1503 BFGS: 5 17:12:40 -166.312428 34.4721 BFGS: 6 17:12:41 -172.304785 30.6220 BFGS: 7 17:12:41 -178.544216 28.3468 BFGS: 8 17:12:41 -185.108755 25.0363 BFGS: 9 17:12:42 -191.993215 23.3518 BFGS: 10 17:12:42 -198.372290 21.5625 BFGS: 11 17:12:42 -204.409274 20.6382 BFGS: 12 17:12:42 -210.187112 19.2465 BFGS: 13 17:12:42 -215.781190 18.3623 BFGS: 14 17:12:42 -221.034635 17.0594 BFGS: 15 17:12:42 -226.099124 16.4848 BFGS: 16 17:12:43 -230.676062 15.8080 BFGS: 17 17:12:43 -234.917383 15.5634 BFGS: 18 17:12:43 -238.787650 15.8611 BFGS: 19 17:12:43 -242.402276 16.5222 BFGS: 20 17:12:43 -246.130457 17.2995 BFGS: 21 17:12:43 -250.635595 16.4119 BFGS: 22 17:12:43 -254.605720 11.4950 BFGS: 23 17:12:43 -257.859513 9.8606 BFGS: 24 17:12:43 -260.861942 8.8498 BFGS: 25 17:12:43 -263.615968 9.1261 BFGS: 26 17:12:43 -266.036528 9.8747 BFGS: 27 17:12:44 -268.395363 10.8213 BFGS: 28 17:12:44 -270.744300 10.9456 BFGS: 29 17:12:44 -273.273716 10.5964 BFGS: 30 17:12:44 -275.478998 10.8394 BFGS: 31 17:12:44 -277.492852 10.1256 BFGS: 32 17:12:44 -279.413584 9.5474 BFGS: 33 17:12:44 -281.285894 10.3137 BFGS: 34 17:12:44 -283.227421 16.0983 BFGS: 35 17:12:44 -285.424833 19.2075 BFGS: 36 17:12:44 -287.550439 19.4172 BFGS: 37 17:12:44 -289.625672 17.7509 BFGS: 38 17:12:44 -291.631713 15.1378 BFGS: 39 17:12:44 -293.437812 15.9453 BFGS: 40 17:12:44 -295.098061 13.0901 BFGS: 41 17:12:45 -296.651585 10.8153 BFGS: 42 17:12:45 -298.267489 9.6915 BFGS: 43 17:12:45 -299.917247 13.8951 BFGS: 44 17:12:45 -301.601954 17.2585 BFGS: 45 17:12:45 -303.259727 20.3399 BFGS: 46 17:12:45 -304.984757 21.9052 BFGS: 47 17:12:45 -306.732844 24.2392 BFGS: 48 17:12:45 -308.479725 25.5920 BFGS: 49 17:12:45 -310.131020 26.0502 BFGS: 50 17:12:45 -311.633100 25.1240 BFGS: 51 17:12:45 -313.008974 24.3462 BFGS: 52 17:12:45 -314.352741 23.1880 BFGS: 53 17:12:45 -315.685755 22.4508 BFGS: 54 17:12:45 -317.015871 21.2860 BFGS: 55 17:12:45 -318.301799 20.3759 BFGS: 56 17:12:45 -319.522785 18.6607 BFGS: 57 17:12:45 -320.634058 18.0305 BFGS: 58 17:12:45 -321.738596 17.0331 BFGS: 59 17:12:45 -322.819110 15.9336 BFGS: 60 17:12:46 -323.889535 15.6481 BFGS: 61 17:12:46 -324.975846 15.9252 BFGS: 62 17:12:46 -326.035177 16.1825 BFGS: 63 17:12:46 -327.116330 16.4220 BFGS: 64 17:12:46 -328.180475 16.6050 BFGS: 65 17:12:46 -329.259950 16.7837 BFGS: 66 17:12:46 -330.341209 16.8993 BFGS: 67 17:12:46 -331.433572 17.0015 BFGS: 68 17:12:46 -332.526497 17.0705 BFGS: 69 17:12:46 -333.617484 17.1054 BFGS: 70 17:12:46 -334.701202 17.1085 BFGS: 71 17:12:46 -335.765432 17.0824 BFGS: 72 17:12:46 -336.789199 17.0258 BFGS: 73 17:12:46 -337.767494 16.9461 BFGS: 74 17:12:46 -338.720143 16.8224 BFGS: 75 17:12:46 -339.666500 16.6957 BFGS: 76 17:12:46 -340.613552 16.5590 BFGS: 77 17:12:46 -341.558829 16.4535 BFGS: 78 17:12:46 -342.514196 16.3654 BFGS: 79 17:12:46 -343.487338 16.1976 BFGS: 80 17:12:47 -344.456865 16.0727 BFGS: 81 17:12:47 -345.428869 15.9575 BFGS: 82 17:12:47 -346.401559 15.8619 BFGS: 83 17:12:47 -347.371493 15.7691 BFGS: 84 17:12:47 -348.338633 15.7035 BFGS: 85 17:12:47 -349.303966 15.6131 BFGS: 86 17:12:47 -350.279735 15.5637 BFGS: 87 17:12:47 -351.265139 15.4537 BFGS: 88 17:12:47 -352.271943 15.4020 BFGS: 89 17:12:47 -353.288730 15.3153 BFGS: 90 17:12:47 -354.298517 15.2233 BFGS: 91 17:12:48 -355.316876 15.1394 BFGS: 92 17:12:48 -356.313207 15.1439 BFGS: 93 17:12:48 -357.409905 15.0478 BFGS: 94 17:12:48 -358.633175 14.8539 BFGS: 95 17:12:48 -360.095041 15.4319 BFGS: 96 17:12:49 -361.542782 15.7175 BFGS: 97 17:12:49 -362.978050 15.9457 BFGS: 98 17:12:49 -364.218242 16.2008 BFGS: 99 17:12:49 -365.396494 16.4452 BFGS: 100 17:12:49 -366.586604 16.7580 BFGS: 101 17:12:50 -367.829782 16.8877 BFGS: 102 17:12:50 -369.126728 17.0643 BFGS: 103 17:12:50 -370.487007 16.9918 BFGS: 104 17:12:50 -371.888528 16.9010 BFGS: 105 17:12:51 -373.294013 16.8107 BFGS: 106 17:12:51 -374.693133 16.9021 BFGS: 107 17:12:51 -376.045729 17.0283 BFGS: 108 17:12:51 -377.385672 16.9812 BFGS: 109 17:12:52 -378.682292 17.5072 BFGS: 110 17:12:52 -380.025648 18.2980 BFGS: 111 17:12:52 -381.411822 19.0083 BFGS: 112 17:12:53 -382.736791 19.7774 BFGS: 113 17:12:53 -384.008811 20.2581 BFGS: 114 17:12:53 -385.248630 20.8170 BFGS: 115 17:12:54 -386.461472 21.1146 BFGS: 116 17:12:54 -387.643164 21.4272 BFGS: 117 17:12:54 -388.762990 21.0949 BFGS: 118 17:12:55 -389.735210 20.3455 BFGS: 119 17:12:55 -390.646323 19.8396 BFGS: 120 17:12:56 -391.505369 18.9350 BFGS: 121 17:12:56 -392.322090 18.6140 BFGS: 122 17:12:57 -393.104923 18.6813 BFGS: 123 17:12:57 -393.865850 17.7741 BFGS: 124 17:12:57 -394.611708 18.0996 BFGS: 125 17:12:57 -395.343691 18.0886 BFGS: 126 17:12:58 -396.071784 17.5064 BFGS: 127 17:12:58 -396.802372 17.9576 BFGS: 128 17:12:58 -397.530660 17.5994 BFGS: 129 17:12:59 -398.266533 17.8476 BFGS: 130 17:12:59 -399.012608 17.6766 BFGS: 131 17:12:59 -399.760609 17.8030 BFGS: 132 17:13:00 -400.517868 17.7499 BFGS: 133 17:13:00 -401.276113 17.8630 BFGS: 134 17:13:00 -402.035197 17.9090 BFGS: 135 17:13:00 -402.795740 18.0620 BFGS: 136 17:13:01 -403.556933 18.2447 BFGS: 137 17:13:01 -404.316229 18.5082 BFGS: 138 17:13:01 -405.075615 18.8568 BFGS: 139 17:13:02 -405.832546 19.2669 BFGS: 140 17:13:02 -406.588429 19.7604 BFGS: 141 17:13:02 -407.343330 20.2683 BFGS: 142 17:13:03 -408.100762 20.7878 BFGS: 143 17:13:03 -408.863818 21.0193 BFGS: 144 17:13:04 -409.639349 21.0960 BFGS: 145 17:13:04 -410.396634 20.5537 BFGS: 146 17:13:04 -411.156964 19.9960 BFGS: 147 17:13:05 -411.870011 19.3836 BFGS: 148 17:13:05 -412.584540 18.3949 BFGS: 149 17:13:06 -413.237909 17.9568 BFGS: 150 17:13:06 -413.893675 17.1575 BFGS: 151 17:13:06 -414.517562 16.9763 BFGS: 152 17:13:06 -415.132146 16.9613 BFGS: 153 17:13:06 -415.731922 16.9832 BFGS: 154 17:13:07 -416.323065 16.8963 BFGS: 155 17:13:07 -416.912858 16.8958 BFGS: 156 17:13:07 -417.497715 16.7618 BFGS: 157 17:13:07 -418.093547 16.7580 BFGS: 158 17:13:07 -418.686336 16.5150 BFGS: 159 17:13:08 -419.320051 16.5359 BFGS: 160 17:13:08 -419.966910 16.3178 BFGS: 161 17:13:08 -420.619483 16.1979 BFGS: 162 17:13:08 -421.287821 16.0966 BFGS: 163 17:13:08 -421.945023 15.9908 BFGS: 164 17:13:09 -422.604938 15.8817 BFGS: 165 17:13:09 -423.261956 15.7738 BFGS: 166 17:13:09 -423.900180 15.6147 BFGS: 167 17:13:09 -424.494312 15.4108 BFGS: 168 17:13:10 -425.072497 15.1695 BFGS: 169 17:13:10 -425.646758 14.9509 BFGS: 170 17:13:10 -426.219324 14.6835 BFGS: 171 17:13:11 -426.791144 14.4951 BFGS: 172 17:13:11 -427.359678 14.2110 BFGS: 173 17:13:11 -427.929015 14.0347 BFGS: 174 17:13:11 -428.496726 13.9026 BFGS: 175 17:13:11 -429.065350 14.0251 BFGS: 176 17:13:11 -429.634775 14.1400 BFGS: 177 17:13:11 -430.202636 14.2485 BFGS: 178 17:13:11 -430.774888 14.3150 BFGS: 179 17:13:11 -431.345313 14.3999 BFGS: 180 17:13:11 -431.920726 14.4297 BFGS: 181 17:13:11 -432.496847 14.4794 BFGS: 182 17:13:11 -433.076060 14.4814 BFGS: 183 17:13:12 -433.660615 14.5115 BFGS: 184 17:13:12 -434.263319 14.5293 BFGS: 185 17:13:12 -434.908158 14.6653 BFGS: 186 17:13:13 -435.583389 14.7953 BFGS: 187 17:13:13 -436.296926 14.9741 BFGS: 188 17:13:13 -437.048205 15.1033 BFGS: 189 17:13:13 -437.846455 15.2900 BFGS: 190 17:13:14 -438.715017 15.4653 BFGS: 191 17:13:14 -439.610619 15.6103 BFGS: 192 17:13:14 -440.587943 15.5622 BFGS: 193 17:13:14 -441.515309 15.1629 BFGS: 194 17:13:14 -442.392222 14.6788 BFGS: 195 17:13:15 -443.213841 14.3193 BFGS: 196 17:13:15 -443.963381 14.4123 BFGS: 197 17:13:15 -444.679178 13.8128 BFGS: 198 17:13:15 -445.318819 13.7989 BFGS: 199 17:13:15 -445.926988 13.4151 BFGS: 200 17:13:16 -446.479713 13.1280 BFGS: 201 17:13:16 -447.017411 12.9405 BFGS: 202 17:13:16 -447.519134 12.5617 BFGS: 203 17:13:16 -448.022854 12.4277 BFGS: 204 17:13:16 -448.493590 12.0883 BFGS: 205 17:13:17 -448.968354 11.7846 BFGS: 206 17:13:17 -449.426046 11.5416 BFGS: 207 17:13:17 -449.884227 11.3567 BFGS: 208 17:13:17 -450.336420 11.4692 BFGS: 209 17:13:17 -450.788838 11.3916 BFGS: 210 17:13:17 -451.243344 11.5183 BFGS: 211 17:13:18 -451.700410 11.4639 BFGS: 212 17:13:18 -452.173099 11.5092 BFGS: 213 17:13:18 -452.654869 11.5329 BFGS: 214 17:13:18 -453.159853 11.5668 BFGS: 215 17:13:19 -453.675910 11.6192 BFGS: 216 17:13:19 -454.202632 11.6585 BFGS: 217 17:13:19 -454.716604 11.5929 BFGS: 218 17:13:19 -455.184586 11.4356 BFGS: 219 17:13:19 -455.819701 11.7030 BFGS: 220 17:13:20 -456.436103 11.7193 BFGS: 221 17:13:20 -457.112753 12.3164 BFGS: 222 17:13:20 -457.804983 12.8681 BFGS: 223 17:13:20 -458.471185 13.2933 BFGS: 224 17:13:20 -459.133312 13.6432 BFGS: 225 17:13:21 -459.791150 13.9525 BFGS: 226 17:13:21 -460.448516 14.2454 BFGS: 227 17:13:21 -461.096462 14.5578 BFGS: 228 17:13:21 -461.730738 14.8913 BFGS: 229 17:13:21 -462.342084 15.1769 BFGS: 230 17:13:21 -462.950420 15.2978 BFGS: 231 17:13:22 -463.592793 14.9674 BFGS: 232 17:13:22 -464.323297 13.9090 BFGS: 233 17:13:22 -465.105542 12.2272 BFGS: 234 17:13:22 -465.794750 12.7042 BFGS: 235 17:13:23 -466.534209 13.2787 BFGS: 236 17:13:23 -467.234045 13.6859 BFGS: 237 17:13:23 -468.030418 14.3380 BFGS: 238 17:13:23 -468.704437 15.0565 BFGS: 239 17:13:24 -469.434576 14.9793 BFGS: 240 17:13:24 -470.101263 15.8634 BFGS: 241 17:13:24 -470.810487 15.2100 BFGS: 242 17:13:25 -471.467344 15.5798 BFGS: 243 17:13:25 -472.254638 14.0514 BFGS: 244 17:13:26 -473.022277 12.1026 BFGS: 245 17:13:26 -473.826440 11.1737 BFGS: 246 17:13:26 -474.570715 9.4579 BFGS: 247 17:13:27 -475.244327 8.3712 BFGS: 248 17:13:27 -475.855433 6.9696 BFGS: 249 17:13:28 -476.382759 6.9207 BFGS: 250 17:13:28 -476.789333 7.8762 BFGS: 251 17:13:29 -477.231361 7.3272 BFGS: 252 17:13:29 -477.646912 5.5357 BFGS: 253 17:13:29 -477.977318 5.2077 BFGS: 254 17:13:29 -478.223410 5.8070 BFGS: 255 17:13:30 -478.479937 6.6411 BFGS: 256 17:13:30 -478.726910 7.1122 BFGS: 257 17:13:30 -478.994214 7.8569 BFGS: 258 17:13:30 -479.263136 8.2341 BFGS: 259 17:13:31 -479.567044 8.9313 BFGS: 260 17:13:31 -479.962412 8.6522 BFGS: 261 17:13:31 -480.312547 8.9521 BFGS: 262 17:13:31 -480.682031 8.5831 BFGS: 263 17:13:31 -481.010568 8.9611 BFGS: 264 17:13:32 -481.320705 8.7358 BFGS: 265 17:13:32 -481.640262 7.4970 BFGS: 266 17:13:32 -481.837371 6.9123 BFGS: 267 17:13:32 -481.986830 6.3265 BFGS: 268 17:13:33 -482.150247 6.5356 BFGS: 269 17:13:33 -482.290928 6.5078 BFGS: 270 17:13:33 -482.415247 6.6996 BFGS: 271 17:13:33 -482.530339 6.5312 BFGS: 272 17:13:34 -482.646378 6.2125 BFGS: 273 17:13:34 -482.753592 5.9134 BFGS: 274 17:13:34 -482.861490 5.8584 BFGS: 275 17:13:34 -482.966303 5.7947 BFGS: 276 17:13:35 -483.071750 5.5678 BFGS: 277 17:13:35 -483.181035 5.5312 BFGS: 278 17:13:35 -483.301733 4.9198 BFGS: 279 17:13:36 -483.421786 5.0783 BFGS: 280 17:13:36 -483.499019 4.8442 BFGS: 281 17:13:36 -483.559132 5.5688 BFGS: 282 17:13:37 -483.605673 5.3560 BFGS: 283 17:13:37 -483.655660 4.9848 BFGS: 284 17:13:37 -483.730042 4.7071 BFGS: 285 17:13:38 -483.836432 4.5880 BFGS: 286 17:13:38 -483.973870 3.9554 BFGS: 287 17:13:38 -484.106498 3.9192 BFGS: 288 17:13:39 -484.226492 3.9535 BFGS: 289 17:13:39 -484.333706 3.9304 BFGS: 290 17:13:39 -484.448700 3.9067 BFGS: 291 17:13:39 -484.539214 3.7310 BFGS: 292 17:13:40 -484.586966 3.7336 BFGS: 293 17:13:40 -484.627112 3.8197 BFGS: 294 17:13:40 -484.669793 4.1358 BFGS: 295 17:13:41 -484.724665 4.1864 BFGS: 296 17:13:41 -484.782096 3.6567 BFGS: 297 17:13:42 -484.846999 3.5130 BFGS: 298 17:13:42 -484.921898 3.4723 BFGS: 299 17:13:42 -485.020830 3.5479 BFGS: 300 17:13:43 -485.139777 3.3483 BFGS: 301 17:13:43 -485.263717 3.4505 BFGS: 302 17:13:43 -485.388408 3.5291 BFGS: 303 17:13:44 -485.512606 3.9840 BFGS: 304 17:13:44 -485.606505 3.7821 BFGS: 305 17:13:44 -485.689665 4.0578 BFGS: 306 17:13:45 -485.751917 3.4078 BFGS: 307 17:13:45 -485.806105 3.1819 BFGS: 308 17:13:45 -485.868764 3.2315 BFGS: 309 17:13:45 -485.953304 3.1094 BFGS: 310 17:13:46 -486.035841 3.0231 BFGS: 311 17:13:46 -486.124537 2.9310 BFGS: 312 17:13:46 -486.210031 2.9114 BFGS: 313 17:13:46 -486.291937 2.9398 BFGS: 314 17:13:47 -486.372183 2.9688 BFGS: 315 17:13:47 -486.450133 3.0235 BFGS: 316 17:13:47 -486.531069 3.0560 BFGS: 317 17:13:47 -486.610591 3.1111 BFGS: 318 17:13:47 -486.699777 3.0811 BFGS: 319 17:13:47 -486.780031 3.3703 BFGS: 320 17:13:47 -486.877805 3.7940 BFGS: 321 17:13:48 -486.966372 4.1868 BFGS: 322 17:13:48 -487.074837 4.6454 BFGS: 323 17:13:48 -487.180757 5.0810 BFGS: 324 17:13:49 -487.320067 5.6094 BFGS: 325 17:13:49 -487.456704 6.1404 BFGS: 326 17:13:49 -487.631475 6.7249 BFGS: 327 17:13:50 -487.807832 7.3582 BFGS: 328 17:13:50 -487.989227 7.9115 BFGS: 329 17:13:50 -488.175906 8.5517 BFGS: 330 17:13:50 -488.367199 9.2017 BFGS: 331 17:13:51 -488.603866 9.8431 BFGS: 332 17:13:51 -488.913356 10.1896 BFGS: 333 17:13:51 -489.418801 9.8986 BFGS: 334 17:13:51 -489.790399 9.3375 BFGS: 335 17:13:52 -490.164104 8.6021 BFGS: 336 17:13:52 -490.634124 7.5772 BFGS: 337 17:13:52 -491.014394 7.3976 BFGS: 338 17:13:53 -491.459927 8.0638 BFGS: 339 17:13:53 -491.918929 8.6399 BFGS: 340 17:13:53 -492.404887 8.6891 BFGS: 341 17:13:54 -492.872826 8.9258 BFGS: 342 17:13:54 -493.387116 8.7608 BFGS: 343 17:13:54 -493.861480 8.6986 BFGS: 344 17:13:54 -494.260263 8.7510 BFGS: 345 17:13:55 -494.636344 8.4866 BFGS: 346 17:13:55 -494.979991 9.0569 BFGS: 347 17:13:55 -495.296739 9.5189 BFGS: 348 17:13:56 -495.616849 9.9862 BFGS: 349 17:13:56 -495.913689 10.3344 BFGS: 350 17:13:56 -496.231016 10.4326 BFGS: 351 17:13:56 -496.614778 10.4749 BFGS: 352 17:13:56 -496.999516 10.2967 BFGS: 353 17:13:56 -497.416513 9.1836 BFGS: 354 17:13:56 -497.933016 7.7549 BFGS: 355 17:13:56 -498.461111 8.7542 BFGS: 356 17:13:56 -498.970088 8.6537 BFGS: 357 17:13:56 -499.542229 8.4031 BFGS: 358 17:13:56 -500.039416 7.9762 BFGS: 359 17:13:56 -500.524120 7.7338 BFGS: 360 17:13:57 -501.019705 7.6162 BFGS: 361 17:13:57 -501.468828 8.2309 BFGS: 362 17:13:57 -501.934518 8.2755 BFGS: 363 17:13:57 -502.352587 8.2121 BFGS: 364 17:13:57 -502.803205 7.3085 BFGS: 365 17:13:57 -503.185060 6.7176 BFGS: 366 17:13:58 -503.570171 6.9572 BFGS: 367 17:13:58 -503.912877 7.2370 BFGS: 368 17:13:59 -504.253885 7.3857 BFGS: 369 17:13:59 -504.585031 7.1334 BFGS: 370 17:13:59 -504.906994 7.1731 BFGS: 371 17:13:59 -505.235944 6.2423 BFGS: 372 17:13:59 -505.561840 6.8028 BFGS: 373 17:14:00 -505.807040 6.3270 BFGS: 374 17:14:00 -506.067401 6.2217 BFGS: 375 17:14:00 -506.251421 6.4620 BFGS: 376 17:14:01 -506.460475 6.5100 BFGS: 377 17:14:01 -506.639663 6.5487 BFGS: 378 17:14:01 -506.818584 6.6814 BFGS: 379 17:14:02 -506.968658 6.6151 BFGS: 380 17:14:02 -507.121762 6.6734 BFGS: 381 17:14:02 -507.264349 6.5307 BFGS: 382 17:14:03 -507.412424 6.4363 BFGS: 383 17:14:03 -507.565518 6.1717 BFGS: 384 17:14:04 -507.722016 5.8926 BFGS: 385 17:14:04 -507.886404 5.4662 BFGS: 386 17:14:04 -508.053370 5.0161 BFGS: 387 17:14:05 -508.230779 4.4215 BFGS: 388 17:14:05 -508.407845 3.7893 BFGS: 389 17:14:05 -508.593290 3.0060 BFGS: 390 17:14:06 -508.781444 2.9050 BFGS: 391 17:14:06 -508.972467 2.5753 BFGS: 392 17:14:06 -509.109033 2.5173 BFGS: 393 17:14:06 -509.223248 2.1730 BFGS: 394 17:14:07 -509.316068 2.1517 BFGS: 395 17:14:07 -509.400490 1.9580 BFGS: 396 17:14:07 -509.456777 1.8065 BFGS: 397 17:14:08 -509.496558 1.7327 BFGS: 398 17:14:08 -509.526091 1.6929 BFGS: 399 17:14:09 -509.551703 1.4734 BFGS: 400 17:14:09 -509.570929 1.2946 BFGS: 401 17:14:09 -509.590625 1.0788 BFGS: 402 17:14:10 -509.605844 0.8784 BFGS: 403 17:14:10 -509.620395 0.7656 BFGS: 404 17:14:11 -509.631228 0.6942 BFGS: 405 17:14:11 -509.639145 0.8716 BFGS: 406 17:14:11 -509.645688 0.6563 BFGS: 407 17:14:12 -509.653456 0.7100 BFGS: 408 17:14:12 -509.662788 0.7799 BFGS: 409 17:14:12 -509.677317 1.0303 BFGS: 410 17:14:13 -509.705771 1.4526 BFGS: 411 17:14:13 -509.746330 2.2365 BFGS: 412 17:14:14 -509.792813 2.7302 BFGS: 413 17:14:14 -509.900024 2.4161 BFGS: 414 17:14:14 -510.057065 2.0754 BFGS: 415 17:14:14 -510.154842 1.7704 BFGS: 416 17:14:15 -510.226340 1.9251 BFGS: 417 17:14:15 -510.221709 2.3479 BFGS: 418 17:14:15 -510.301867 1.5195 BFGS: 419 17:14:15 -510.331880 1.3185 BFGS: 420 17:14:16 -510.361356 1.3923 BFGS: 421 17:14:16 -510.396877 1.3714 BFGS: 422 17:14:16 -510.419321 1.1316 BFGS: 423 17:14:17 -510.445697 1.2269 BFGS: 424 17:14:17 -510.465729 1.3815 BFGS: 425 17:14:17 -510.483745 1.2496 BFGS: 426 17:14:18 -510.504655 1.1705 BFGS: 427 17:14:18 -510.528609 0.8420 BFGS: 428 17:14:18 -510.552022 0.7260 BFGS: 429 17:14:18 -510.571586 0.6876 BFGS: 430 17:14:18 -510.587306 0.8545 BFGS: 431 17:14:18 -510.600952 0.9534 BFGS: 432 17:14:18 -510.615121 1.0372 BFGS: 433 17:14:18 -510.630759 0.9812 BFGS: 434 17:14:18 -510.646285 0.7489 BFGS: 435 17:14:18 -510.662301 0.7607 BFGS: 436 17:14:18 -510.674225 0.7633 BFGS: 437 17:14:19 -510.682953 0.9239 BFGS: 438 17:14:19 -510.688080 1.3812 BFGS: 439 17:14:19 -510.694532 0.9831 BFGS: 440 17:14:19 -510.698878 0.8637 BFGS: 441 17:14:19 -510.703176 0.6473 BFGS: 442 17:14:19 -510.705956 0.5701 BFGS: 443 17:14:19 -510.709184 0.5182 BFGS: 444 17:14:19 -510.711630 0.4813 BFGS: 445 17:14:19 -510.713970 0.4455 BFGS: 446 17:14:19 -510.715953 0.3679 BFGS: 447 17:14:19 -510.717598 0.4108 BFGS: 448 17:14:19 -510.718916 0.4011 BFGS: 449 17:14:19 -510.720049 0.4137 BFGS: 450 17:14:19 -510.721342 0.4002 BFGS: 451 17:14:19 -510.722600 0.4030 BFGS: 452 17:14:19 -510.723854 0.3789 BFGS: 453 17:14:19 -510.724996 0.3578 BFGS: 454 17:14:19 -510.726060 0.3266 BFGS: 455 17:14:19 -510.727152 0.3185 BFGS: 456 17:14:19 -510.728374 0.3762 BFGS: 457 17:14:20 -510.730059 0.4336 BFGS: 458 17:14:20 -510.732564 0.5177 BFGS: 459 17:14:20 -510.736767 0.6109 BFGS: 460 17:14:20 -510.741704 0.6335 BFGS: 461 17:14:20 -510.747517 0.5448 BFGS: 462 17:14:20 -510.751431 0.5033 BFGS: 463 17:14:20 -510.754089 0.5789 BFGS: 464 17:14:20 -510.756175 0.6533 BFGS: 465 17:14:20 -510.758084 0.6593 BFGS: 466 17:14:21 -510.760100 0.6070 BFGS: 467 17:14:21 -510.762201 0.5484 BFGS: 468 17:14:21 -510.764162 0.5455 BFGS: 469 17:14:21 -510.765753 0.5798 BFGS: 470 17:14:21 -510.767090 0.5723 BFGS: 471 17:14:21 -510.768616 0.5384 BFGS: 472 17:14:21 -510.770847 0.4681 BFGS: 473 17:14:21 -510.773904 0.4350 BFGS: 474 17:14:21 -510.777204 0.4495 BFGS: 475 17:14:22 -510.779792 0.4940 BFGS: 476 17:14:22 -510.781518 0.4412 BFGS: 477 17:14:22 -510.782730 0.4161 BFGS: 478 17:14:22 -510.783835 0.4503 BFGS: 479 17:14:22 -510.784919 0.4438 BFGS: 480 17:14:22 -510.786079 0.4454 BFGS: 481 17:14:22 -510.787463 0.4404 BFGS: 482 17:14:23 -510.789057 0.4570 BFGS: 483 17:14:23 -510.790559 0.4499 BFGS: 484 17:14:23 -510.791574 0.4018 BFGS: 485 17:14:23 -510.792280 0.3975 BFGS: 486 17:14:23 -510.792819 0.3646 BFGS: 487 17:14:23 -510.793405 0.3540 BFGS: 488 17:14:24 -510.794092 0.3384 BFGS: 489 17:14:24 -510.795039 0.3214 BFGS: 490 17:14:24 -510.796474 0.3132 BFGS: 491 17:14:24 -510.798764 0.3177 BFGS: 492 17:14:24 -510.801741 0.2951 BFGS: 493 17:14:24 -510.804763 0.2579 BFGS: 494 17:14:24 -510.806999 0.2344 BFGS: 495 17:14:24 -510.808452 0.1811 BFGS: 496 17:14:24 -510.809485 0.1768 BFGS: 497 17:14:24 -510.810227 0.1771 BFGS: 498 17:14:25 -510.810724 0.1235 BFGS: 499 17:14:25 -510.811085 0.1122 BFGS: 500 17:14:25 -510.811392 0.0951 BFGS: 501 17:14:25 -510.811645 0.0932 BFGS: 502 17:14:25 -510.811832 0.0701 BFGS: 503 17:14:25 -510.811938 0.0491 BFGS: 504 17:14:26 -510.812000 0.0420 BFGS: 505 17:14:26 -510.812040 0.0414 BFGS: 506 17:14:26 -510.812068 0.0447 BFGS: 507 17:14:26 -510.812094 0.0425 BFGS: 508 17:14:26 -510.812120 0.0362 BFGS: 509 17:14:26 -510.812151 0.0294 BFGS: 510 17:14:26 -510.812176 0.0265 BFGS: 511 17:14:27 -510.812194 0.0182 BFGS: 512 17:14:27 -510.812203 0.0119 BFGS: 513 17:14:27 -510.812207 0.0099 BFGS: 514 17:14:27 -510.812209 0.0062 BFGS: 515 17:14:27 -510.812210 0.0043 BFGS: 516 17:14:27 -510.812211 0.0033 BFGS: 517 17:14:27 -510.812211 0.0028 BFGS: 518 17:14:27 -510.812211 0.0026 BFGS: 519 17:14:28 -510.812211 0.0018 BFGS: 520 17:14:28 -510.812211 0.0008 BFGS: 521 17:14:28 -510.812211 0.0005 BFGS: 522 17:14:28 -510.812211 0.0003 BFGS: 523 17:14:28 -510.812211 0.0002 BFGS: 524 17:14:28 -510.812211 0.0001 BFGS: 525 17:14:29 -510.812211 0.0001 BFGS: 526 17:14:29 -510.812211 0.0001 BFGS: 527 17:14:29 -510.812211 0.0001 BFGS: 528 17:14:29 -510.812211 0.0001 BFGS: 529 17:14:29 -510.812211 0.0001 BFGS: 530 17:14:29 -510.812211 0.0000 BFGS: 531 17:14:29 -510.812211 0.0000 BFGS: 532 17:14:29 -510.812211 0.0000 BFGS: 533 17:14:30 -510.812211 0.0000 BFGS: 534 17:14:30 -510.812211 0.0000 BFGS: 535 17:14:30 -510.812211 0.0000 BFGS: 536 17:14:30 -510.812211 0.0000 BFGS: 537 17:14:30 -510.812211 0.0000 BFGS: 538 17:14:30 -510.812211 0.0000 BFGS: 539 17:14:30 -510.812211 0.0000 BFGS: 540 17:14:31 -510.812211 0.0000 BFGS: 541 17:14:31 -510.812211 0.0000 BFGS: 542 17:14:31 -510.812211 0.0000 Minimization converged after 542 steps. Maximum force component: 9.384943990345397e-09 eV/Angstrom Maximum stress component: 5.788451220545379e-11 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.65964824 0.1777838 0.58462748] [0.34649879 0.77829703 0.57505844] [0.94004123 0.04389609 0.57945998] [0.67600091 0.50646696 0.70221844] [0.10075909 0.7166869 0.73319167] [0.41306406 0.65158665 0.72069723] [0.86989834 0.88026585 0.73204018] [0.72128925 0.06563025 0.73448696] [0.57498201 0.27121276 0.43958941] [0.16170306 0.59933131 0.88349804] [0.95185488 0.77016683 0.87902807] [0.84521518 0.13007169 0.43751522] [0.37750711 0.41240317 0.20893627] [0.03685263 0.66792607 0.02417449] [0.13660618 0.56778781 0.17000031] [0.57216882 0.6167226 0.56245824] [0.67648671 0.90603632 0.88880514] [0.80863918 0.83744052 0.01465181] [0.99047208 0.32367545 0.14369363] [0.57584419 0.63235122 0.29818741] [0.44909238 0.0606612 0.33577631] [0.92154893 0.79082852 0.51304228] [0.01275982 0.37401626 0.48530251] [0.25116336 0.39021917 0.72876843] [0.29523615 0.9796571 0.72020581] [0.60235223 0.60112147 0.92577511] [0.15011285 0.90049887 0.10298456] [0.67220238 0.18125812 0.93582662]] cellpar = Cell([[4.405707598939704, 0.33019329820358034, 0.9299908703359018], [1.69513550853157, 7.045251009539641, 0.5849180414918062], [2.167819652257116, 2.757910134192809, 7.960084315518964]]) forces = [[-3.02688313e-09 -8.81764579e-09 -2.73257035e-09] [ 7.77937321e-09 3.46819443e-10 -3.97935127e-09] [ 4.88865627e-10 3.78790726e-09 1.50806372e-10] [ 3.39554219e-09 -2.77710677e-09 1.00533553e-09] [-9.38494399e-09 -3.46732367e-09 1.08133568e-09] [-1.73478242e-09 2.70612619e-09 -8.27999078e-10] [-3.48638240e-09 -9.43214232e-10 4.01446515e-11] [-4.82308988e-10 2.28701487e-09 -2.27977324e-09] [-5.76090410e-09 6.99641467e-09 -1.08917413e-10] [ 2.79094798e-09 1.27572090e-09 5.32798846e-09] [ 3.94315380e-09 -3.05624461e-09 -2.26206553e-09] [ 5.45830283e-09 -3.29425511e-09 1.55888830e-09] [ 1.35276385e-09 -2.14438247e-09 1.22438465e-09] [-4.76122171e-09 3.98234037e-09 -5.87888581e-09] [-9.59545381e-10 5.85062819e-10 -1.68831258e-09] [ 4.26075283e-10 4.75315848e-10 6.74885354e-10] [ 4.31914155e-10 -3.92745610e-09 1.42676518e-09] [ 6.55616259e-10 -4.78474778e-10 2.35495804e-09] [-2.56100357e-09 -8.32646971e-10 4.38346782e-09] [-1.90083706e-10 -3.39896919e-09 3.27278349e-09] [ 1.18390706e-09 -1.06913017e-10 -2.30452096e-09] [-3.67915570e-09 -5.34990922e-10 2.67876281e-09] [ 1.27133550e-09 8.00149329e-10 5.64327504e-10] [-3.11139299e-09 3.65232991e-09 4.06096508e-09] [ 1.42337892e-09 1.59295277e-09 7.70383258e-10] [-8.96931788e-10 1.99502335e-09 -4.99327414e-09] [ 7.11534777e-09 1.16877454e-09 2.01552973e-09] [ 2.31902876e-09 2.12768529e-09 -5.53602592e-09]] stress = [-1.88934713e-11 -3.65931346e-11 1.30394748e-11 -4.66817697e-11 5.42380139e-12 5.78845122e-11] energy per atom = -18.243293265290866 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0