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 11:37:24 -113.892568 108.587855 BFGS: 1 11:37:25 -135.853351 44.353676 BFGS: 2 11:37:25 -147.060892 47.530697 BFGS: 3 11:37:25 -154.359652 40.895054 BFGS: 4 11:37:25 -160.508407 35.150282 BFGS: 5 11:37:25 -166.312428 34.472073 BFGS: 6 11:37:26 -172.304785 30.622038 BFGS: 7 11:37:26 -178.544216 28.346833 BFGS: 8 11:37:26 -185.108755 25.036329 BFGS: 9 11:37:26 -191.993215 23.351812 BFGS: 10 11:37:26 -198.372290 21.562527 BFGS: 11 11:37:26 -204.409274 20.638205 BFGS: 12 11:37:26 -210.187112 19.246509 BFGS: 13 11:37:27 -215.781190 18.362259 BFGS: 14 11:37:27 -221.034635 17.059379 BFGS: 15 11:37:27 -226.099124 16.484753 BFGS: 16 11:37:27 -230.676062 15.807974 BFGS: 17 11:37:27 -234.917383 15.563378 BFGS: 18 11:37:27 -238.787650 15.861086 BFGS: 19 11:37:27 -242.402276 16.522216 BFGS: 20 11:37:27 -246.130457 17.299530 BFGS: 21 11:37:28 -250.635595 16.411930 BFGS: 22 11:37:28 -254.605720 11.495023 BFGS: 23 11:37:28 -257.859513 9.860612 BFGS: 24 11:37:28 -260.861942 8.849750 BFGS: 25 11:37:28 -263.615968 9.126147 BFGS: 26 11:37:28 -266.036528 9.874685 BFGS: 27 11:37:28 -268.395363 10.821258 BFGS: 28 11:37:28 -270.744300 10.945580 BFGS: 29 11:37:29 -273.273716 10.596413 BFGS: 30 11:37:29 -275.478998 10.839399 BFGS: 31 11:37:29 -277.492852 10.125588 BFGS: 32 11:37:29 -279.413584 9.547432 BFGS: 33 11:37:29 -281.285894 10.313658 BFGS: 34 11:37:29 -283.227421 16.098328 BFGS: 35 11:37:29 -285.424833 19.207464 BFGS: 36 11:37:30 -287.550439 19.417210 BFGS: 37 11:37:30 -289.625672 17.750879 BFGS: 38 11:37:30 -291.631713 15.137813 BFGS: 39 11:37:30 -293.437812 15.945262 BFGS: 40 11:37:30 -295.098061 13.090108 BFGS: 41 11:37:30 -296.651585 10.815348 BFGS: 42 11:37:31 -298.267489 9.691469 BFGS: 43 11:37:31 -299.917247 13.895107 BFGS: 44 11:37:31 -301.601954 17.258516 BFGS: 45 11:37:31 -303.259727 20.339898 BFGS: 46 11:37:31 -304.984757 21.905237 BFGS: 47 11:37:31 -306.732844 24.239199 BFGS: 48 11:37:31 -308.479725 25.591985 BFGS: 49 11:37:32 -310.131020 26.050156 BFGS: 50 11:37:32 -311.633100 25.123981 BFGS: 51 11:37:32 -313.008974 24.346212 BFGS: 52 11:37:32 -314.352741 23.187967 BFGS: 53 11:37:32 -315.685755 22.450840 BFGS: 54 11:37:32 -317.015871 21.285982 BFGS: 55 11:37:33 -318.301799 20.375917 BFGS: 56 11:37:33 -319.522785 18.660733 BFGS: 57 11:37:33 -320.634058 18.030494 BFGS: 58 11:37:33 -321.738596 17.033106 BFGS: 59 11:37:33 -322.819110 15.933628 BFGS: 60 11:37:34 -323.889535 15.648078 BFGS: 61 11:37:34 -324.975846 15.925173 BFGS: 62 11:37:34 -326.035177 16.182495 BFGS: 63 11:37:34 -327.116330 16.422009 BFGS: 64 11:37:34 -328.180475 16.604986 BFGS: 65 11:37:34 -329.259950 16.783731 BFGS: 66 11:37:34 -330.341209 16.899288 BFGS: 67 11:37:35 -331.433572 17.001499 BFGS: 68 11:37:35 -332.526497 17.070525 BFGS: 69 11:37:35 -333.617484 17.105425 BFGS: 70 11:37:35 -334.701202 17.108480 BFGS: 71 11:37:35 -335.765432 17.082381 BFGS: 72 11:37:35 -336.789199 17.025839 BFGS: 73 11:37:35 -337.767494 16.946143 BFGS: 74 11:37:36 -338.720143 16.822428 BFGS: 75 11:37:36 -339.666500 16.695730 BFGS: 76 11:37:36 -340.613552 16.558980 BFGS: 77 11:37:36 -341.558829 16.453518 BFGS: 78 11:37:36 -342.514196 16.365370 BFGS: 79 11:37:36 -343.487338 16.197600 BFGS: 80 11:37:36 -344.456865 16.072704 BFGS: 81 11:37:37 -345.428869 15.957500 BFGS: 82 11:37:37 -346.401559 15.861853 BFGS: 83 11:37:37 -347.371493 15.769146 BFGS: 84 11:37:37 -348.338633 15.703540 BFGS: 85 11:37:37 -349.303966 15.613105 BFGS: 86 11:37:37 -350.279735 15.563737 BFGS: 87 11:37:38 -351.265139 15.453677 BFGS: 88 11:37:38 -352.271943 15.402026 BFGS: 89 11:37:38 -353.288730 15.315250 BFGS: 90 11:37:38 -354.298517 15.223288 BFGS: 91 11:37:38 -355.316876 15.139401 BFGS: 92 11:37:38 -356.313207 15.143886 BFGS: 93 11:37:38 -357.409905 15.047818 BFGS: 94 11:37:39 -358.633175 14.853881 BFGS: 95 11:37:39 -360.095041 15.431941 BFGS: 96 11:37:39 -361.542782 15.717530 BFGS: 97 11:37:39 -362.978050 15.945718 BFGS: 98 11:37:39 -364.218242 16.200819 BFGS: 99 11:37:39 -365.396494 16.445164 BFGS: 100 11:37:40 -366.586604 16.757986 BFGS: 101 11:37:40 -367.829782 16.887714 BFGS: 102 11:37:40 -369.126728 17.064272 BFGS: 103 11:37:40 -370.487007 16.991798 BFGS: 104 11:37:40 -371.888528 16.901006 BFGS: 105 11:37:40 -373.294013 16.810676 BFGS: 106 11:37:41 -374.693133 16.902147 BFGS: 107 11:37:41 -376.045729 17.028327 BFGS: 108 11:37:41 -377.385672 16.981195 BFGS: 109 11:37:41 -378.682292 17.507162 BFGS: 110 11:37:41 -380.025648 18.298040 BFGS: 111 11:37:41 -381.411822 19.008312 BFGS: 112 11:37:42 -382.736791 19.777359 BFGS: 113 11:37:42 -384.008811 20.258055 BFGS: 114 11:37:42 -385.248630 20.817048 BFGS: 115 11:37:42 -386.461472 21.114606 BFGS: 116 11:37:42 -387.643164 21.427170 BFGS: 117 11:37:42 -388.762990 21.094906 BFGS: 118 11:37:43 -389.735210 20.345533 BFGS: 119 11:37:43 -390.646323 19.839623 BFGS: 120 11:37:43 -391.505369 18.935044 BFGS: 121 11:37:43 -392.322090 18.614021 BFGS: 122 11:37:43 -393.104923 18.681290 BFGS: 123 11:37:43 -393.865850 17.774061 BFGS: 124 11:37:44 -394.611708 18.099575 BFGS: 125 11:37:44 -395.343691 18.088593 BFGS: 126 11:37:44 -396.071784 17.506429 BFGS: 127 11:37:44 -396.802372 17.957608 BFGS: 128 11:37:44 -397.530660 17.599392 BFGS: 129 11:37:44 -398.266533 17.847624 BFGS: 130 11:37:45 -399.012608 17.676594 BFGS: 131 11:37:45 -399.760609 17.802998 BFGS: 132 11:37:45 -400.517868 17.749858 BFGS: 133 11:37:45 -401.276113 17.862984 BFGS: 134 11:37:45 -402.035197 17.908980 BFGS: 135 11:37:46 -402.795740 18.062027 BFGS: 136 11:37:46 -403.556933 18.244708 BFGS: 137 11:37:46 -404.316229 18.508235 BFGS: 138 11:37:46 -405.075615 18.856847 BFGS: 139 11:37:46 -405.832546 19.266850 BFGS: 140 11:37:46 -406.588429 19.760358 BFGS: 141 11:37:47 -407.343330 20.268311 BFGS: 142 11:37:47 -408.100762 20.787844 BFGS: 143 11:37:47 -408.863818 21.019296 BFGS: 144 11:37:47 -409.639349 21.096024 BFGS: 145 11:37:47 -410.396634 20.553744 BFGS: 146 11:37:47 -411.156964 19.995978 BFGS: 147 11:37:47 -411.870011 19.383572 BFGS: 148 11:37:48 -412.584540 18.394858 BFGS: 149 11:37:48 -413.237909 17.956805 BFGS: 150 11:37:48 -413.893675 17.157501 BFGS: 151 11:37:48 -414.517562 16.976295 BFGS: 152 11:37:48 -415.132146 16.961318 BFGS: 153 11:37:48 -415.731922 16.983181 BFGS: 154 11:37:49 -416.323065 16.896282 BFGS: 155 11:37:49 -416.912858 16.895845 BFGS: 156 11:37:49 -417.497715 16.761796 BFGS: 157 11:37:49 -418.093547 16.757986 BFGS: 158 11:37:49 -418.686336 16.515036 BFGS: 159 11:37:49 -419.320051 16.535859 BFGS: 160 11:37:50 -419.966910 16.317771 BFGS: 161 11:37:50 -420.619483 16.197923 BFGS: 162 11:37:50 -421.287821 16.096586 BFGS: 163 11:37:50 -421.945023 15.990786 BFGS: 164 11:37:51 -422.604938 15.881718 BFGS: 165 11:37:51 -423.261956 15.773801 BFGS: 166 11:37:51 -423.900180 15.614721 BFGS: 167 11:37:51 -424.494312 15.410750 BFGS: 168 11:37:51 -425.072497 15.169471 BFGS: 169 11:37:52 -425.646758 14.950937 BFGS: 170 11:37:52 -426.219324 14.683527 BFGS: 171 11:37:52 -426.791144 14.495124 BFGS: 172 11:37:52 -427.359678 14.211021 BFGS: 173 11:37:53 -427.929015 14.034682 BFGS: 174 11:37:53 -428.496726 13.902586 BFGS: 175 11:37:53 -429.065350 14.025104 BFGS: 176 11:37:53 -429.634775 14.140041 BFGS: 177 11:37:53 -430.202636 14.248479 BFGS: 178 11:37:54 -430.774888 14.314958 BFGS: 179 11:37:54 -431.345313 14.399905 BFGS: 180 11:37:54 -431.920726 14.429684 BFGS: 181 11:37:54 -432.496847 14.479423 BFGS: 182 11:37:54 -433.076060 14.481434 BFGS: 183 11:37:55 -433.660615 14.511529 BFGS: 184 11:37:55 -434.263319 14.529313 BFGS: 185 11:37:55 -434.908158 14.665277 BFGS: 186 11:37:55 -435.583389 14.795332 BFGS: 187 11:37:55 -436.296926 14.974077 BFGS: 188 11:37:56 -437.048205 15.103295 BFGS: 189 11:37:56 -437.846455 15.290011 BFGS: 190 11:37:56 -438.715017 15.465275 BFGS: 191 11:37:56 -439.610619 15.610300 BFGS: 192 11:37:57 -440.587943 15.562231 BFGS: 193 11:37:57 -441.515309 15.162889 BFGS: 194 11:37:57 -442.392222 14.678798 BFGS: 195 11:37:58 -443.213841 14.319327 BFGS: 196 11:37:58 -443.963381 14.412337 BFGS: 197 11:37:58 -444.679178 13.812776 BFGS: 198 11:37:59 -445.318819 13.798904 BFGS: 199 11:37:59 -445.926988 13.415137 BFGS: 200 11:37:59 -446.479713 13.127973 BFGS: 201 11:38:00 -447.017411 12.940453 BFGS: 202 11:38:00 -447.519134 12.561695 BFGS: 203 11:38:00 -448.022854 12.427738 BFGS: 204 11:38:00 -448.493590 12.088348 BFGS: 205 11:38:00 -448.968354 11.784608 BFGS: 206 11:38:01 -449.426046 11.541593 BFGS: 207 11:38:01 -449.884227 11.356729 BFGS: 208 11:38:01 -450.336420 11.469174 BFGS: 209 11:38:01 -450.788838 11.391572 BFGS: 210 11:38:02 -451.243344 11.518311 BFGS: 211 11:38:02 -451.700410 11.463855 BFGS: 212 11:38:02 -452.173099 11.509179 BFGS: 213 11:38:02 -452.654869 11.532889 BFGS: 214 11:38:03 -453.159853 11.566752 BFGS: 215 11:38:03 -453.675910 11.619203 BFGS: 216 11:38:03 -454.202632 11.658541 BFGS: 217 11:38:04 -454.716604 11.592897 BFGS: 218 11:38:04 -455.184586 11.435635 BFGS: 219 11:38:04 -455.819701 11.702959 BFGS: 220 11:38:04 -456.436103 11.719268 BFGS: 221 11:38:04 -457.112753 12.316382 BFGS: 222 11:38:05 -457.804983 12.868129 BFGS: 223 11:38:05 -458.471185 13.293313 BFGS: 224 11:38:05 -459.133312 13.643194 BFGS: 225 11:38:05 -459.791150 13.952544 BFGS: 226 11:38:06 -460.448516 14.245416 BFGS: 227 11:38:06 -461.096462 14.557825 BFGS: 228 11:38:06 -461.730738 14.891305 BFGS: 229 11:38:06 -462.342084 15.176930 BFGS: 230 11:38:07 -462.950420 15.297836 BFGS: 231 11:38:07 -463.592793 14.967385 BFGS: 232 11:38:07 -464.323297 13.909027 BFGS: 233 11:38:08 -465.105542 12.227150 BFGS: 234 11:38:08 -465.794750 12.704158 BFGS: 235 11:38:08 -466.534209 13.278681 BFGS: 236 11:38:08 -467.234045 13.685880 BFGS: 237 11:38:09 -468.030418 14.337963 BFGS: 238 11:38:09 -468.704437 15.056542 BFGS: 239 11:38:09 -469.434576 14.979311 BFGS: 240 11:38:10 -470.101263 15.863429 BFGS: 241 11:38:10 -470.810487 15.210012 BFGS: 242 11:38:10 -471.467344 15.579768 BFGS: 243 11:38:10 -472.254638 14.051419 BFGS: 244 11:38:10 -473.022277 12.102551 BFGS: 245 11:38:10 -473.826440 11.173741 BFGS: 246 11:38:11 -474.570715 9.457877 BFGS: 247 11:38:11 -475.244327 8.371212 BFGS: 248 11:38:11 -475.855433 6.969555 BFGS: 249 11:38:11 -476.382759 6.920731 BFGS: 250 11:38:11 -476.789333 7.876197 BFGS: 251 11:38:11 -477.231361 7.327242 BFGS: 252 11:38:11 -477.646912 5.535657 BFGS: 253 11:38:11 -477.977318 5.207736 BFGS: 254 11:38:11 -478.223410 5.807017 BFGS: 255 11:38:11 -478.479937 6.641135 BFGS: 256 11:38:11 -478.726910 7.112209 BFGS: 257 11:38:11 -478.994214 7.856890 BFGS: 258 11:38:12 -479.263136 8.234110 BFGS: 259 11:38:12 -479.567044 8.931348 BFGS: 260 11:38:12 -479.962412 8.652165 BFGS: 261 11:38:12 -480.312547 8.952109 BFGS: 262 11:38:12 -480.682031 8.583129 BFGS: 263 11:38:12 -481.010568 8.961110 BFGS: 264 11:38:13 -481.320705 8.735847 BFGS: 265 11:38:13 -481.640262 7.496998 BFGS: 266 11:38:13 -481.837371 6.912289 BFGS: 267 11:38:14 -481.986830 6.326463 BFGS: 268 11:38:14 -482.150247 6.535625 BFGS: 269 11:38:14 -482.290928 6.507773 BFGS: 270 11:38:15 -482.415247 6.699634 BFGS: 271 11:38:15 -482.530339 6.531218 BFGS: 272 11:38:16 -482.646378 6.212481 BFGS: 273 11:38:16 -482.753592 5.913365 BFGS: 274 11:38:16 -482.861490 5.858370 BFGS: 275 11:38:17 -482.966303 5.794678 BFGS: 276 11:38:17 -483.071750 5.567771 BFGS: 277 11:38:17 -483.181035 5.531198 BFGS: 278 11:38:18 -483.301733 4.919790 BFGS: 279 11:38:18 -483.421786 5.078277 BFGS: 280 11:38:18 -483.499019 4.844239 BFGS: 281 11:38:18 -483.559132 5.568788 BFGS: 282 11:38:19 -483.605673 5.356037 BFGS: 283 11:38:19 -483.655660 4.984773 BFGS: 284 11:38:19 -483.730042 4.707061 BFGS: 285 11:38:19 -483.836432 4.587982 BFGS: 286 11:38:19 -483.973870 3.955431 BFGS: 287 11:38:20 -484.106498 3.919245 BFGS: 288 11:38:20 -484.226492 3.953465 BFGS: 289 11:38:20 -484.333706 3.930443 BFGS: 290 11:38:20 -484.448700 3.906664 BFGS: 291 11:38:21 -484.539214 3.730985 BFGS: 292 11:38:21 -484.586966 3.733554 BFGS: 293 11:38:21 -484.627112 3.819679 BFGS: 294 11:38:21 -484.669793 4.135845 BFGS: 295 11:38:21 -484.724665 4.186386 BFGS: 296 11:38:21 -484.782096 3.656704 BFGS: 297 11:38:21 -484.846999 3.512984 BFGS: 298 11:38:21 -484.921898 3.472342 BFGS: 299 11:38:21 -485.020830 3.547924 BFGS: 300 11:38:21 -485.139777 3.348298 BFGS: 301 11:38:21 -485.263717 3.450458 BFGS: 302 11:38:21 -485.388408 3.529106 BFGS: 303 11:38:21 -485.512606 3.983992 BFGS: 304 11:38:22 -485.606505 3.782123 BFGS: 305 11:38:22 -485.689665 4.057755 BFGS: 306 11:38:22 -485.751917 3.407812 BFGS: 307 11:38:22 -485.806105 3.181941 BFGS: 308 11:38:22 -485.868764 3.231528 BFGS: 309 11:38:22 -485.953304 3.109429 BFGS: 310 11:38:22 -486.035841 3.023075 BFGS: 311 11:38:22 -486.124537 2.931049 BFGS: 312 11:38:22 -486.210031 2.911424 BFGS: 313 11:38:22 -486.291937 2.939768 BFGS: 314 11:38:22 -486.372183 2.968841 BFGS: 315 11:38:22 -486.450133 3.023468 BFGS: 316 11:38:22 -486.531069 3.056027 BFGS: 317 11:38:22 -486.610591 3.111053 BFGS: 318 11:38:22 -486.699777 3.081132 BFGS: 319 11:38:22 -486.780031 3.370296 BFGS: 320 11:38:22 -486.877805 3.793993 BFGS: 321 11:38:22 -486.966372 4.186814 BFGS: 322 11:38:23 -487.074837 4.645434 BFGS: 323 11:38:23 -487.180757 5.081031 BFGS: 324 11:38:23 -487.320067 5.609362 BFGS: 325 11:38:23 -487.456704 6.140354 BFGS: 326 11:38:23 -487.631475 6.724879 BFGS: 327 11:38:23 -487.807832 7.358201 BFGS: 328 11:38:23 -487.989227 7.911545 BFGS: 329 11:38:23 -488.175906 8.551718 BFGS: 330 11:38:23 -488.367199 9.201703 BFGS: 331 11:38:23 -488.603866 9.843063 BFGS: 332 11:38:23 -488.913356 10.189575 BFGS: 333 11:38:23 -489.418801 9.898629 BFGS: 334 11:38:24 -489.790399 9.337461 BFGS: 335 11:38:24 -490.164104 8.602083 BFGS: 336 11:38:24 -490.634124 7.577197 BFGS: 337 11:38:24 -491.014394 7.397633 BFGS: 338 11:38:24 -491.459927 8.063807 BFGS: 339 11:38:24 -491.918929 8.639913 BFGS: 340 11:38:24 -492.404887 8.689056 BFGS: 341 11:38:25 -492.872826 8.925758 BFGS: 342 11:38:25 -493.387116 8.760814 BFGS: 343 11:38:25 -493.861480 8.698576 BFGS: 344 11:38:25 -494.260263 8.750959 BFGS: 345 11:38:25 -494.636344 8.486566 BFGS: 346 11:38:25 -494.979991 9.056929 BFGS: 347 11:38:26 -495.296739 9.518853 BFGS: 348 11:38:26 -495.616849 9.986202 BFGS: 349 11:38:26 -495.913689 10.334438 BFGS: 350 11:38:26 -496.231016 10.432550 BFGS: 351 11:38:26 -496.614778 10.474851 BFGS: 352 11:38:27 -496.999516 10.296710 BFGS: 353 11:38:27 -497.416513 9.183632 BFGS: 354 11:38:27 -497.933016 7.754940 BFGS: 355 11:38:27 -498.461111 8.754197 BFGS: 356 11:38:27 -498.970088 8.653660 BFGS: 357 11:38:28 -499.542229 8.403091 BFGS: 358 11:38:28 -500.039416 7.976213 BFGS: 359 11:38:28 -500.524120 7.733760 BFGS: 360 11:38:28 -501.019705 7.616163 BFGS: 361 11:38:29 -501.468828 8.230925 BFGS: 362 11:38:29 -501.934518 8.275462 BFGS: 363 11:38:29 -502.352587 8.212117 BFGS: 364 11:38:30 -502.803205 7.308501 BFGS: 365 11:38:30 -503.185060 6.717615 BFGS: 366 11:38:30 -503.570171 6.957220 BFGS: 367 11:38:30 -503.912877 7.236965 BFGS: 368 11:38:30 -504.253885 7.385655 BFGS: 369 11:38:30 -504.585031 7.133380 BFGS: 370 11:38:30 -504.906994 7.173093 BFGS: 371 11:38:31 -505.235944 6.242277 BFGS: 372 11:38:31 -505.561840 6.802790 BFGS: 373 11:38:31 -505.807040 6.327040 BFGS: 374 11:38:31 -506.067401 6.221675 BFGS: 375 11:38:31 -506.251421 6.461991 BFGS: 376 11:38:31 -506.460475 6.509952 BFGS: 377 11:38:31 -506.639663 6.548687 BFGS: 378 11:38:32 -506.818584 6.681440 BFGS: 379 11:38:32 -506.968658 6.615147 BFGS: 380 11:38:32 -507.121762 6.673401 BFGS: 381 11:38:32 -507.264349 6.530736 BFGS: 382 11:38:32 -507.412424 6.436282 BFGS: 383 11:38:32 -507.565518 6.171669 BFGS: 384 11:38:33 -507.722016 5.892636 BFGS: 385 11:38:33 -507.886404 5.466228 BFGS: 386 11:38:33 -508.053370 5.016108 BFGS: 387 11:38:33 -508.230779 4.421516 BFGS: 388 11:38:33 -508.407845 3.789284 BFGS: 389 11:38:34 -508.593290 3.005950 BFGS: 390 11:38:34 -508.781444 2.905019 BFGS: 391 11:38:34 -508.972467 2.575258 BFGS: 392 11:38:34 -509.109033 2.517273 BFGS: 393 11:38:34 -509.223248 2.172964 BFGS: 394 11:38:34 -509.316068 2.151681 BFGS: 395 11:38:35 -509.400490 1.958047 BFGS: 396 11:38:35 -509.456777 1.806474 BFGS: 397 11:38:35 -509.496558 1.732700 BFGS: 398 11:38:35 -509.526091 1.692885 BFGS: 399 11:38:35 -509.551703 1.473426 BFGS: 400 11:38:35 -509.570929 1.294621 BFGS: 401 11:38:35 -509.590625 1.078826 BFGS: 402 11:38:36 -509.605844 0.878403 BFGS: 403 11:38:36 -509.620395 0.765573 BFGS: 404 11:38:36 -509.631228 0.694194 BFGS: 405 11:38:36 -509.639145 0.871563 BFGS: 406 11:38:36 -509.645688 0.656289 BFGS: 407 11:38:37 -509.653456 0.710005 BFGS: 408 11:38:37 -509.662788 0.779919 BFGS: 409 11:38:37 -509.677317 1.030258 BFGS: 410 11:38:37 -509.705771 1.452620 BFGS: 411 11:38:37 -509.746330 2.236477 BFGS: 412 11:38:38 -509.792813 2.730174 BFGS: 413 11:38:38 -509.900024 2.416146 BFGS: 414 11:38:38 -510.057065 2.075367 BFGS: 415 11:38:38 -510.154842 1.770417 BFGS: 416 11:38:39 -510.226340 1.925145 BFGS: 417 11:38:39 -510.221709 2.347876 BFGS: 418 11:38:39 -510.301867 1.519466 BFGS: 419 11:38:39 -510.331880 1.318537 BFGS: 420 11:38:39 -510.361356 1.392307 BFGS: 421 11:38:39 -510.396877 1.371395 BFGS: 422 11:38:39 -510.419321 1.131586 BFGS: 423 11:38:40 -510.445697 1.226900 BFGS: 424 11:38:40 -510.465729 1.381530 BFGS: 425 11:38:40 -510.483745 1.249607 BFGS: 426 11:38:40 -510.504655 1.170464 BFGS: 427 11:38:40 -510.528609 0.841957 BFGS: 428 11:38:40 -510.552022 0.725998 BFGS: 429 11:38:40 -510.571586 0.687608 BFGS: 430 11:38:41 -510.587306 0.854546 BFGS: 431 11:38:41 -510.600952 0.953408 BFGS: 432 11:38:41 -510.615121 1.037155 BFGS: 433 11:38:41 -510.630759 0.981224 BFGS: 434 11:38:42 -510.646285 0.748925 BFGS: 435 11:38:42 -510.662301 0.760690 BFGS: 436 11:38:42 -510.674225 0.763256 BFGS: 437 11:38:42 -510.682953 0.923910 BFGS: 438 11:38:42 -510.688080 1.381192 BFGS: 439 11:38:43 -510.694532 0.983054 BFGS: 440 11:38:43 -510.698878 0.863667 BFGS: 441 11:38:43 -510.703176 0.647276 BFGS: 442 11:38:43 -510.705956 0.570075 BFGS: 443 11:38:44 -510.709184 0.518150 BFGS: 444 11:38:44 -510.711630 0.481278 BFGS: 445 11:38:44 -510.713970 0.445546 BFGS: 446 11:38:44 -510.715953 0.367851 BFGS: 447 11:38:44 -510.717598 0.410765 BFGS: 448 11:38:45 -510.718916 0.401089 BFGS: 449 11:38:45 -510.720049 0.413732 BFGS: 450 11:38:45 -510.721342 0.400167 BFGS: 451 11:38:45 -510.722600 0.403039 BFGS: 452 11:38:46 -510.723854 0.378945 BFGS: 453 11:38:46 -510.724996 0.357770 BFGS: 454 11:38:46 -510.726060 0.326569 BFGS: 455 11:38:46 -510.727152 0.318469 BFGS: 456 11:38:47 -510.728374 0.376188 BFGS: 457 11:38:47 -510.730059 0.433626 BFGS: 458 11:38:47 -510.732564 0.517729 BFGS: 459 11:38:47 -510.736767 0.610900 BFGS: 460 11:38:47 -510.741704 0.633467 BFGS: 461 11:38:48 -510.747517 0.544833 BFGS: 462 11:38:48 -510.751431 0.503334 BFGS: 463 11:38:48 -510.754089 0.578897 BFGS: 464 11:38:48 -510.756175 0.653282 BFGS: 465 11:38:49 -510.758084 0.659298 BFGS: 466 11:38:49 -510.760100 0.607020 BFGS: 467 11:38:49 -510.762201 0.548364 BFGS: 468 11:38:49 -510.764162 0.545508 BFGS: 469 11:38:49 -510.765753 0.579816 BFGS: 470 11:38:50 -510.767090 0.572349 BFGS: 471 11:38:50 -510.768616 0.538388 BFGS: 472 11:38:50 -510.770847 0.468095 BFGS: 473 11:38:50 -510.773904 0.435048 BFGS: 474 11:38:50 -510.777204 0.449461 BFGS: 475 11:38:50 -510.779792 0.494026 BFGS: 476 11:38:50 -510.781518 0.441202 BFGS: 477 11:38:50 -510.782730 0.416125 BFGS: 478 11:38:50 -510.783835 0.450284 BFGS: 479 11:38:50 -510.784919 0.443792 BFGS: 480 11:38:50 -510.786079 0.445438 BFGS: 481 11:38:50 -510.787463 0.440440 BFGS: 482 11:38:51 -510.789057 0.457028 BFGS: 483 11:38:51 -510.790559 0.449944 BFGS: 484 11:38:51 -510.791574 0.401751 BFGS: 485 11:38:51 -510.792280 0.397485 BFGS: 486 11:38:51 -510.792819 0.364617 BFGS: 487 11:38:51 -510.793405 0.354049 BFGS: 488 11:38:51 -510.794092 0.338377 BFGS: 489 11:38:51 -510.795039 0.321398 BFGS: 490 11:38:51 -510.796474 0.313197 BFGS: 491 11:38:52 -510.798764 0.317684 BFGS: 492 11:38:52 -510.801741 0.295065 BFGS: 493 11:38:52 -510.804763 0.257915 BFGS: 494 11:38:52 -510.806999 0.234360 BFGS: 495 11:38:52 -510.808452 0.181057 BFGS: 496 11:38:53 -510.809485 0.176784 BFGS: 497 11:38:53 -510.810227 0.177150 BFGS: 498 11:38:53 -510.810724 0.123472 BFGS: 499 11:38:53 -510.811085 0.112183 BFGS: 500 11:38:53 -510.811392 0.095101 BFGS: 501 11:38:53 -510.811645 0.093209 BFGS: 502 11:38:53 -510.811832 0.070093 BFGS: 503 11:38:54 -510.811938 0.049097 BFGS: 504 11:38:54 -510.812000 0.041953 BFGS: 505 11:38:54 -510.812040 0.041418 BFGS: 506 11:38:54 -510.812068 0.044736 BFGS: 507 11:38:54 -510.812094 0.042461 BFGS: 508 11:38:54 -510.812120 0.036168 BFGS: 509 11:38:54 -510.812151 0.029418 BFGS: 510 11:38:55 -510.812176 0.026529 BFGS: 511 11:38:55 -510.812194 0.018178 BFGS: 512 11:38:55 -510.812203 0.011870 BFGS: 513 11:38:55 -510.812207 0.009921 BFGS: 514 11:38:55 -510.812209 0.006166 BFGS: 515 11:38:55 -510.812210 0.004253 BFGS: 516 11:38:55 -510.812211 0.003254 BFGS: 517 11:38:55 -510.812211 0.002828 BFGS: 518 11:38:55 -510.812211 0.002570 BFGS: 519 11:38:55 -510.812211 0.001823 BFGS: 520 11:38:55 -510.812211 0.000797 BFGS: 521 11:38:55 -510.812211 0.000458 BFGS: 522 11:38:55 -510.812211 0.000338 BFGS: 523 11:38:55 -510.812211 0.000246 BFGS: 524 11:38:55 -510.812211 0.000129 BFGS: 525 11:38:55 -510.812211 0.000089 BFGS: 526 11:38:55 -510.812211 0.000058 BFGS: 527 11:38:55 -510.812211 0.000058 BFGS: 528 11:38:55 -510.812211 0.000055 BFGS: 529 11:38:55 -510.812211 0.000052 BFGS: 530 11:38:55 -510.812211 0.000046 BFGS: 531 11:38:55 -510.812211 0.000025 BFGS: 532 11:38:56 -510.812211 0.000007 BFGS: 533 11:38:56 -510.812211 0.000002 BFGS: 534 11:38:56 -510.812211 0.000001 BFGS: 535 11:38:56 -510.812211 0.000000 BFGS: 536 11:38:56 -510.812211 0.000000 BFGS: 537 11:38:56 -510.812211 0.000000 BFGS: 538 11:38:56 -510.812211 0.000000 BFGS: 539 11:38:56 -510.812211 0.000000 BFGS: 540 11:38:56 -510.812211 0.000000 BFGS: 541 11:38:56 -510.812211 0.000000 BFGS: 542 11:38:56 -510.812211 0.000000 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