element(s): ['O', 'Ti'] AFLOW prototype label: A9B5_aP28_2_9i_ab4i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.619', '0.66708435', '0.84124608', '71.7346', '70.7712', '74.9758', '0.98478992', '0.38235556', '0.84538001', '0.92352181', '0.91684898', '0.79455909', '0.86626943', '0.74415703', '0.53670376', '0.79689923', '0.28635079', '0.48901583', '0.76106857', '0.99871889', '0.19480301', '0.67201649', '0.59253765', '0.15542754', '0.63395023', '0.42725962', '0.86028595', '0.58966528', '0.94218299', '0.80042573', '0.54783833', '0.68430941', '0.52107539', '0.79120547', '0.65763538', '0.84487085', '0.79738386', '0.65084629', '0.34130167', '0.57763712', '0.27263095', '0.17838897', '0.57797096', '0.27902474', '0.67661832'] 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.98478992 0.38235556 0.84538001] [0.92352181 0.91684898 0.79455909] [0.86626943 0.74415703 0.53670376] [0.79689923 0.28635079 0.48901583] [0.76106857 0.99871889 0.19480301] [0.67201649 0.59253765 0.15542754] [0.63395023 0.42725962 0.86028595] [0.58966528 0.94218299 0.80042573] [0.54783833 0.68430941 0.52107539] [0. 0. 0. ] [0. 0. 0.5 ] [0.79120547 0.65763538 0.84487085] [0.79738386 0.65084629 0.34130167] [0.57763712 0.27263095 0.17838897] [0.57797096 0.27902474 0.67661832]] spacegroup = 2 cell = [[8.619, 0, 0], [1.4904515579661, 5.5530581046263, 0], [2.3879549676171, 1.712007694398, 6.6286764302502]] ========================================= Step Time Energy fmax BFGS: 0 17:13:35 -92.876981 2.7967 BFGS: 1 17:13:35 -94.324579 2.6036 BFGS: 2 17:13:35 -95.746590 2.2132 BFGS: 3 17:13:35 -96.834408 2.0511 BFGS: 4 17:13:35 -97.714544 1.9525 BFGS: 5 17:13:35 -98.466125 1.9309 BFGS: 6 17:13:35 -99.173011 1.9782 BFGS: 7 17:13:35 -99.874211 2.0457 BFGS: 8 17:13:35 -100.576501 2.0963 BFGS: 9 17:13:35 -101.271215 2.1565 BFGS: 10 17:13:36 -101.967877 2.2063 BFGS: 11 17:13:36 -102.659145 2.3812 BFGS: 12 17:13:36 -103.343205 2.5817 BFGS: 13 17:13:36 -104.032940 2.9085 BFGS: 14 17:13:36 -104.727778 3.2012 BFGS: 15 17:13:36 -105.417593 3.4622 BFGS: 16 17:13:36 -106.096933 3.6375 BFGS: 17 17:13:36 -106.749326 3.6692 BFGS: 18 17:13:36 -107.372018 3.6313 BFGS: 19 17:13:36 -107.963814 3.5891 BFGS: 20 17:13:36 -108.529990 3.7185 BFGS: 21 17:13:37 -109.076066 3.8284 BFGS: 22 17:13:37 -109.609275 3.9396 BFGS: 23 17:13:37 -110.132607 4.0380 BFGS: 24 17:13:37 -110.647539 4.1251 BFGS: 25 17:13:37 -111.155421 4.2033 BFGS: 26 17:13:37 -111.655547 4.2734 BFGS: 27 17:13:37 -112.149678 4.3367 BFGS: 28 17:13:37 -112.641857 4.3937 BFGS: 29 17:13:37 -113.124140 4.4420 BFGS: 30 17:13:37 -113.599474 4.4913 BFGS: 31 17:13:37 -114.071433 4.5400 BFGS: 32 17:13:38 -114.541263 4.5798 BFGS: 33 17:13:38 -115.015243 4.6239 BFGS: 34 17:13:38 -115.495377 4.6549 BFGS: 35 17:13:38 -115.984894 4.6707 BFGS: 36 17:13:38 -116.486555 4.6747 BFGS: 37 17:13:38 -116.999341 4.6468 BFGS: 38 17:13:38 -117.523961 4.6178 BFGS: 39 17:13:38 -118.063320 4.5862 BFGS: 40 17:13:38 -118.611557 4.5375 BFGS: 41 17:13:38 -119.163016 4.4709 BFGS: 42 17:13:38 -119.718667 4.3860 BFGS: 43 17:13:39 -120.280745 4.2836 BFGS: 44 17:13:39 -120.848528 4.1641 BFGS: 45 17:13:39 -121.417955 4.0248 BFGS: 46 17:13:39 -121.988741 3.8849 BFGS: 47 17:13:39 -122.562082 3.7661 BFGS: 48 17:13:39 -123.132361 3.6603 BFGS: 49 17:13:39 -123.702999 3.5644 BFGS: 50 17:13:39 -124.267151 3.4156 BFGS: 51 17:13:39 -124.820591 3.2677 BFGS: 52 17:13:39 -125.365005 3.1062 BFGS: 53 17:13:39 -125.909008 2.9604 BFGS: 54 17:13:39 -126.454171 2.9790 BFGS: 55 17:13:39 -127.002826 3.0436 BFGS: 56 17:13:39 -127.551585 3.0739 BFGS: 57 17:13:39 -128.105398 3.1382 BFGS: 58 17:13:39 -128.667250 3.2997 BFGS: 59 17:13:40 -129.279617 3.5226 BFGS: 60 17:13:40 -129.966881 3.7080 BFGS: 61 17:13:40 -130.734610 3.8430 BFGS: 62 17:13:40 -131.576547 3.8508 BFGS: 63 17:13:40 -132.464453 3.7584 BFGS: 64 17:13:40 -133.299706 3.4521 BFGS: 65 17:13:40 -134.167173 3.1038 BFGS: 66 17:13:40 -134.995478 2.9856 BFGS: 67 17:13:40 -135.783210 2.9631 BFGS: 68 17:13:40 -136.545267 2.9403 BFGS: 69 17:13:40 -137.286454 2.9236 BFGS: 70 17:13:40 -138.017506 2.9330 BFGS: 71 17:13:40 -138.751679 3.0296 BFGS: 72 17:13:40 -139.495990 3.1177 BFGS: 73 17:13:40 -140.243917 3.1814 BFGS: 74 17:13:40 -140.996418 3.2917 BFGS: 75 17:13:41 -141.757515 3.4141 BFGS: 76 17:13:41 -142.526912 3.5311 BFGS: 77 17:13:41 -143.300277 3.5976 BFGS: 78 17:13:41 -144.075510 3.6653 BFGS: 79 17:13:41 -144.850552 3.7267 BFGS: 80 17:13:41 -145.621033 3.7839 BFGS: 81 17:13:41 -146.392237 3.8491 BFGS: 82 17:13:41 -147.168035 3.9299 BFGS: 83 17:13:41 -147.948201 4.0307 BFGS: 84 17:13:41 -148.732460 4.1341 BFGS: 85 17:13:41 -149.518634 4.2417 BFGS: 86 17:13:42 -150.296461 4.3302 BFGS: 87 17:13:42 -151.062142 4.4045 BFGS: 88 17:13:42 -151.817975 4.4797 BFGS: 89 17:13:42 -152.559054 4.5366 BFGS: 90 17:13:42 -153.278622 4.5525 BFGS: 91 17:13:42 -153.986528 4.5152 BFGS: 92 17:13:43 -154.678505 4.4405 BFGS: 93 17:13:43 -155.360948 4.3298 BFGS: 94 17:13:43 -156.049605 4.1992 BFGS: 95 17:13:43 -156.724100 3.6287 BFGS: 96 17:13:43 -157.393375 4.3345 BFGS: 97 17:13:43 -158.088227 3.8840 BFGS: 98 17:13:44 -158.773936 3.2283 BFGS: 99 17:13:44 -159.418485 5.2041 BFGS: 100 17:13:44 -160.012181 14.7972 BFGS: 101 17:13:44 -160.526189 4.5046 BFGS: 102 17:13:44 -161.203429 8.3396 BFGS: 103 17:13:45 -161.959816 8.4484 BFGS: 104 17:13:45 -163.141282 4.2327 BFGS: 105 17:13:45 -163.575094 4.4338 BFGS: 106 17:13:45 -165.517590 5.1072 BFGS: 107 17:13:46 -167.383142 5.3621 BFGS: 108 17:13:46 -168.883635 5.9286 BFGS: 109 17:13:46 -170.487859 5.7033 BFGS: 110 17:13:46 -171.906885 6.5003 BFGS: 111 17:13:46 -173.736461 6.1595 BFGS: 112 17:13:47 -175.622029 8.4126 BFGS: 113 17:13:47 -177.496094 7.6631 BFGS: 114 17:13:47 -179.401606 8.4514 BFGS: 115 17:13:47 -181.101724 13.5073 BFGS: 116 17:13:47 -182.995875 10.9898 BFGS: 117 17:13:47 -184.822448 10.0113 BFGS: 118 17:13:47 -186.626141 9.6049 BFGS: 119 17:13:47 -188.556352 9.3161 BFGS: 120 17:13:47 -190.098539 8.7597 BFGS: 121 17:13:48 -192.275917 8.7943 BFGS: 122 17:13:48 -194.167612 8.9784 BFGS: 123 17:13:48 -196.389438 9.4807 BFGS: 124 17:13:48 -198.870736 9.2732 BFGS: 125 17:13:48 -201.430386 9.9770 BFGS: 126 17:13:48 -203.943986 10.9918 BFGS: 127 17:13:48 -206.403052 13.2419 BFGS: 128 17:13:48 -208.508157 20.4269 BFGS: 129 17:13:48 -210.858354 25.4705 BFGS: 130 17:13:49 -212.927010 13.1774 BFGS: 131 17:13:49 -215.083525 14.2835 BFGS: 132 17:13:49 -217.559306 17.2020 BFGS: 133 17:13:49 -219.798824 18.9544 BFGS: 134 17:13:49 -221.766678 17.9995 BFGS: 135 17:13:50 -223.651300 17.0487 BFGS: 136 17:13:50 -225.466035 16.0470 BFGS: 137 17:13:50 -227.243883 14.5224 BFGS: 138 17:13:50 -229.041604 12.2133 BFGS: 139 17:13:50 -231.099874 11.7476 BFGS: 140 17:13:50 -232.843209 11.6313 BFGS: 141 17:13:50 -234.704210 11.7595 BFGS: 142 17:13:50 -236.666592 11.8958 BFGS: 143 17:13:50 -238.742428 12.2998 BFGS: 144 17:13:50 -241.146569 12.3866 BFGS: 145 17:13:50 -243.550317 13.3488 BFGS: 146 17:13:50 -246.089687 14.5062 BFGS: 147 17:13:51 -248.899197 15.6383 BFGS: 148 17:13:51 -252.209944 16.7830 BFGS: 149 17:13:51 -255.820525 17.9521 BFGS: 150 17:13:51 -258.830381 19.1280 BFGS: 151 17:13:51 -263.079942 19.8763 BFGS: 152 17:13:51 -266.196297 20.0305 BFGS: 153 17:13:51 -268.842551 43.3860 BFGS: 154 17:13:52 -272.455925 122.5047 BFGS: 155 17:13:52 -274.846858 20.5242 BFGS: 156 17:13:52 -277.612737 20.6865 BFGS: 157 17:13:52 -280.430003 20.9070 BFGS: 158 17:13:52 -283.442937 21.2579 BFGS: 159 17:13:52 -286.624341 21.5611 BFGS: 160 17:13:52 -289.947913 21.7745 BFGS: 161 17:13:53 -294.668431 21.9603 BFGS: 162 17:13:53 -299.475217 21.6791 BFGS: 163 17:13:53 -304.109275 23.9795 BFGS: 164 17:13:53 -308.405979 33.6197 BFGS: 165 17:13:53 -312.170955 48.9255 BFGS: 166 17:13:53 -315.841805 73.8226 BFGS: 167 17:13:53 -319.173739 66.4386 BFGS: 168 17:13:54 -322.115414 99.2020 BFGS: 169 17:13:54 -325.521446 112.3749 BFGS: 170 17:13:54 -324.761431 260.1520 BFGS: 171 17:13:54 -327.820923 383.0764 BFGS: 172 17:13:54 -330.456977 133.3975 BFGS: 173 17:13:55 -334.044014 179.1357 BFGS: 174 17:13:55 -337.066879 128.7319 BFGS: 175 17:13:55 -341.943964 72.3041 BFGS: 176 17:13:55 -346.802175 81.4680 BFGS: 177 17:13:55 -351.533946 73.6455 BFGS: 178 17:13:55 -356.287439 64.9978 BFGS: 179 17:13:55 -361.084923 57.9856 BFGS: 180 17:13:56 -365.943837 52.1662 BFGS: 181 17:13:56 -370.694651 47.7431 BFGS: 182 17:13:56 -375.361592 44.2570 BFGS: 183 17:13:56 -380.008144 41.5522 BFGS: 184 17:13:56 -384.969550 39.5152 BFGS: 185 17:13:56 -389.738029 37.8947 BFGS: 186 17:13:56 -394.805561 36.4847 BFGS: 187 17:13:56 -399.743177 35.4331 BFGS: 188 17:13:56 -404.608650 34.3877 BFGS: 189 17:13:56 -409.494362 33.1988 BFGS: 190 17:13:56 -414.300332 32.0835 BFGS: 191 17:13:57 -419.222858 31.1839 BFGS: 192 17:13:57 -423.832238 30.4591 BFGS: 193 17:13:57 -428.190696 30.0168 BFGS: 194 17:13:57 -432.399013 29.8600 BFGS: 195 17:13:57 -436.862792 29.9974 BFGS: 196 17:13:57 -441.093688 30.7876 BFGS: 197 17:13:57 -445.701771 32.2496 BFGS: 198 17:13:58 -450.748041 33.0577 BFGS: 199 17:13:58 -455.999609 27.9484 BFGS: 200 17:13:58 -460.920395 26.4074 BFGS: 201 17:13:58 -465.962857 30.5350 BFGS: 202 17:13:58 -471.953878 40.9944 BFGS: 203 17:13:58 -478.372922 45.9077 BFGS: 204 17:13:58 -484.133067 42.0537 BFGS: 205 17:13:59 -488.931860 38.0980 BFGS: 206 17:13:59 -493.478807 36.4686 BFGS: 207 17:13:59 -497.982706 36.1503 BFGS: 208 17:13:59 -502.444535 35.9090 BFGS: 209 17:13:59 -506.748823 35.3020 BFGS: 210 17:13:59 -510.876083 34.3488 BFGS: 211 17:13:59 -514.904150 33.3239 BFGS: 212 17:14:00 -518.922544 32.5483 BFGS: 213 17:14:00 -522.933089 32.3693 BFGS: 214 17:14:00 -526.883527 33.2297 BFGS: 215 17:14:00 -530.853132 34.4906 BFGS: 216 17:14:00 -534.779780 35.8619 BFGS: 217 17:14:00 -538.823102 37.7861 BFGS: 218 17:14:00 -542.926911 40.0787 BFGS: 219 17:14:01 -547.341722 55.7207 BFGS: 220 17:14:01 -550.492266 1155.1522 BFGS: 221 17:14:01 -553.857758 239.7688 BFGS: 222 17:14:01 -558.634822 116.7634 BFGS: 223 17:14:01 -563.661746 44.5047 BFGS: 224 17:14:01 -568.912464 50.1580 BFGS: 225 17:14:01 -574.010665 86.1377 BFGS: 226 17:14:02 -579.618292 180.4662 BFGS: 227 17:14:02 -585.950210 280.4546 BFGS: 228 17:14:02 -590.793464 251.2383 BFGS: 229 17:14:02 -595.892059 253.0407 BFGS: 230 17:14:03 -600.778022 248.6774 BFGS: 231 17:14:03 -605.769644 241.6177 BFGS: 232 17:14:03 -610.355964 239.1780 BFGS: 233 17:14:03 -615.451409 230.6124 BFGS: 234 17:14:03 -620.525223 229.1535 BFGS: 235 17:14:04 -624.861965 219.3032 BFGS: 236 17:14:04 -629.829189 207.0303 BFGS: 237 17:14:04 -634.456056 194.7663 BFGS: 238 17:14:04 -639.111502 182.3708 BFGS: 239 17:14:04 -643.945515 171.5173 BFGS: 240 17:14:05 -648.599672 165.7272 BFGS: 241 17:14:05 -653.441288 164.2933 BFGS: 242 17:14:05 -656.999106 162.2124 BFGS: 243 17:14:05 -660.526609 159.1332 BFGS: 244 17:14:05 -664.711356 155.1494 BFGS: 245 17:14:05 -669.117650 147.8575 BFGS: 246 17:14:06 -674.830576 130.8893 BFGS: 247 17:14:06 -680.066162 124.5204 BFGS: 248 17:14:06 -685.343668 122.5393 BFGS: 249 17:14:07 -690.160080 116.3102 BFGS: 250 17:14:07 -694.944836 107.2883 BFGS: 251 17:14:07 -699.552757 98.9542 BFGS: 252 17:14:07 -705.040381 162.6740 BFGS: 253 17:14:07 -708.254010 214.2333 BFGS: 254 17:14:08 -710.312472 208.7408 BFGS: 255 17:14:08 -713.240473 192.6496 BFGS: 256 17:14:08 -716.207875 223.0418 BFGS: 257 17:14:08 -719.676802 182.4600 BFGS: 258 17:14:08 -723.634282 184.4147 BFGS: 259 17:14:08 -727.259380 378.7648 BFGS: 260 17:14:08 -730.604387 352.9659 BFGS: 261 17:14:09 -734.672248 208.5424 BFGS: 262 17:14:09 -739.168391 109.3994 BFGS: 263 17:14:09 -743.636897 186.8148 BFGS: 264 17:14:09 -748.268655 220.3583 BFGS: 265 17:14:09 -753.061195 261.7985 BFGS: 266 17:14:09 -757.707538 285.2617 BFGS: 267 17:14:10 -762.271592 287.4288 BFGS: 268 17:14:10 -766.781084 431.5778 BFGS: 269 17:14:10 -771.156233 494.5585 BFGS: 270 17:14:10 -775.581209 383.7259 BFGS: 271 17:14:10 -779.970882 313.3348 BFGS: 272 17:14:11 -784.345131 275.6677 BFGS: 273 17:14:11 -788.606304 265.0542 BFGS: 274 17:14:11 -793.038557 269.7222 BFGS: 275 17:14:11 -797.317413 261.6543 BFGS: 276 17:14:12 -801.683732 256.5420 BFGS: 277 17:14:12 -805.864346 242.8559 BFGS: 278 17:14:12 -810.106218 232.6568 BFGS: 279 17:14:13 -814.114982 221.7431 BFGS: 280 17:14:13 -817.929845 213.6575 BFGS: 281 17:14:13 -821.384817 207.7493 BFGS: 282 17:14:13 -824.469306 204.0857 BFGS: 283 17:14:13 -828.050392 201.1134 BFGS: 284 17:14:13 -831.609919 199.8817 BFGS: 285 17:14:13 -835.156200 199.5351 BFGS: 286 17:14:14 -838.813936 200.6293 BFGS: 287 17:14:14 -842.609398 203.2593 BFGS: 288 17:14:14 -846.591883 208.7924 BFGS: 289 17:14:14 -850.875504 215.2321 BFGS: 290 17:14:15 -856.398487 215.8316 BFGS: 291 17:14:15 -862.460290 196.1779 BFGS: 292 17:14:15 -868.881046 162.5716 BFGS: 293 17:14:15 -875.027253 123.6570 BFGS: 294 17:14:15 -880.716797 102.9560 BFGS: 295 17:14:16 -885.891774 92.4509 BFGS: 296 17:14:16 -890.730339 124.8506 BFGS: 297 17:14:16 -895.515499 169.4723 BFGS: 298 17:14:16 -900.641098 258.7463 BFGS: 299 17:14:17 -905.381236 318.8716 BFGS: 300 17:14:17 -909.997121 315.0275 BFGS: 301 17:14:17 -914.560596 246.7907 BFGS: 302 17:14:17 -918.999795 171.5736 BFGS: 303 17:14:18 -923.317206 103.9766 BFGS: 304 17:14:18 -927.560433 149.0780 BFGS: 305 17:14:18 -932.358739 210.4076 BFGS: 306 17:14:18 -937.305046 247.3880 BFGS: 307 17:14:18 -941.670410 264.2702 BFGS: 308 17:14:18 -946.630108 269.5336 BFGS: 309 17:14:18 -953.313092 273.7894 BFGS: 310 17:14:18 -959.274497 278.7460 BFGS: 311 17:14:18 -964.929463 277.8141 BFGS: 312 17:14:19 -970.559017 274.9225 BFGS: 313 17:14:19 -976.414020 272.7029 BFGS: 314 17:14:19 -982.597099 282.2540 BFGS: 315 17:14:19 -989.143111 286.1677 BFGS: 316 17:14:19 -995.018913 285.5985 BFGS: 317 17:14:19 -1001.028572 288.9599 BFGS: 318 17:14:20 -1006.369410 293.4279 BFGS: 319 17:14:20 -1011.334653 306.2068 BFGS: 320 17:14:20 -1015.987027 324.4130 BFGS: 321 17:14:20 -1020.348696 344.0347 BFGS: 322 17:14:20 -1024.575084 358.2044 BFGS: 323 17:14:20 -1028.792218 353.2897 BFGS: 324 17:14:20 -1033.199936 316.4426 BFGS: 325 17:14:21 -1037.877914 260.8350 BFGS: 326 17:14:21 -1042.811974 220.4831 BFGS: 327 17:14:21 -1048.032212 206.9816 BFGS: 328 17:14:21 -1053.670647 223.7819 BFGS: 329 17:14:21 -1059.396678 289.2711 BFGS: 330 17:14:22 -1064.918426 400.9789 BFGS: 331 17:14:22 -1070.406701 450.5330 BFGS: 332 17:14:22 -1076.168600 567.4850 BFGS: 333 17:14:22 -1079.798718 1681.7105 BFGS: 334 17:14:23 -1083.546987 2734.0426 BFGS: 335 17:14:23 -1088.894025 3043.9593 BFGS: 336 17:14:23 -1093.011245 1259.2296 BFGS: 337 17:14:23 -1098.131456 2163.0928 BFGS: 338 17:14:23 -1104.573471 976.5733 BFGS: 339 17:14:23 -1111.403165 743.1855 BFGS: 340 17:14:23 -1117.291560 590.6412 BFGS: 341 17:14:23 -1122.130198 535.3594 BFGS: 342 17:14:24 -1126.255628 516.0363 BFGS: 343 17:14:24 -1130.586194 507.3648 BFGS: 344 17:14:24 -1135.271271 493.6321 BFGS: 345 17:14:24 -1139.726539 386.8762 BFGS: 346 17:14:25 -1144.875696 1079.3733 BFGS: 347 17:14:25 -1150.270413 2076.4992 BFGS: 348 17:14:25 -1155.127035 400.5585 BFGS: 349 17:14:25 -1160.487966 4110.0183 BFGS: 350 17:14:25 -1163.650805 2346.8708 BFGS: 351 17:14:25 -1168.286811 2197.6692 BFGS: 352 17:14:26 -1172.974091 2005.1456 BFGS: 353 17:14:26 -1177.355642 1892.4555 BFGS: 354 17:14:26 -1184.999988 1923.4902 BFGS: 355 17:14:26 -1192.454917 2059.8900 BFGS: 356 17:14:26 -1199.548354 2158.0255 BFGS: 357 17:14:27 -1206.161752 2343.9152 BFGS: 358 17:14:27 -1213.459721 2759.2117 BFGS: 359 17:14:27 -1219.976039 3175.1360 BFGS: 360 17:14:27 -1226.697452 3862.7916 BFGS: 361 17:14:27 -1232.503264 4346.3448 BFGS: 362 17:14:27 -1237.806217 5059.5916 BFGS: 363 17:14:27 -1243.006676 5488.9963 BFGS: 364 17:14:27 -1247.412106 1886.6222 BFGS: 365 17:14:28 -1250.722358 5938.8456 BFGS: 366 17:14:28 -1255.269767 7598.7949 BFGS: 367 17:14:28 -1261.195196 2855.8355 BFGS: 368 17:14:28 -1266.536524 1355.8376 BFGS: 369 17:14:29 -1272.193160 1236.3675 BFGS: 370 17:14:29 -1278.072165 2194.1550 BFGS: 371 17:14:29 -1282.420428 2218.2510 BFGS: 372 17:14:29 -1285.289362 2730.5470 BFGS: 373 17:14:29 -1289.020012 2544.6093 BFGS: 374 17:14:30 -1293.845853 2282.2878 BFGS: 375 17:14:30 -1296.224183 2061.1602 BFGS: 376 17:14:30 -1301.156946 2364.9950 BFGS: 377 17:14:31 -1309.918853 1943.1055 BFGS: 378 17:14:31 -1314.338240 1700.7278 BFGS: 379 17:14:31 -1316.159209 410.4946 BFGS: 380 17:14:31 -1326.219484 594.5185 BFGS: 381 17:14:31 -1328.245440 872.2639 BFGS: 382 17:14:31 -1333.753415 1300.1525 BFGS: 383 17:14:31 -1339.412678 769.0193 BFGS: 384 17:14:31 -1342.836897 645.9424 BFGS: 385 17:14:31 -1347.273837 2457.7605 BFGS: 386 17:14:31 -1342.157602 2632.4513 BFGS: 387 17:14:31 -1346.652773 2171.3859 BFGS: 388 17:14:32 -1348.020713 567.5050 BFGS: 389 17:14:32 -1353.598626 610.2863 BFGS: 390 17:14:32 -1349.007098 1017.5111 BFGS: 391 17:14:32 -1352.247160 976.3833 BFGS: 392 17:14:32 -1353.854306 994.7790 BFGS: 393 17:14:32 -1356.127769 1068.4450 BFGS: 394 17:14:32 -1358.791960 1464.8504 BFGS: 395 17:14:32 -1360.391856 1224.8644 BFGS: 396 17:14:32 -1363.132156 1524.9271 BFGS: 397 17:14:32 -1365.891597 1720.5826 BFGS: 398 17:14:32 -1368.369115 1649.1447 BFGS: 399 17:14:32 -1370.433443 1566.7459 BFGS: 400 17:14:32 -1372.254854 1678.5491 BFGS: 401 17:14:32 -1373.762658 1740.6133 BFGS: 402 17:14:32 -1375.276618 1866.2987 BFGS: 403 17:14:32 -1376.464082 1816.3142 BFGS: 404 17:14:32 -1377.567740 1798.0304 BFGS: 405 17:14:32 -1378.631636 1796.7775 BFGS: 406 17:14:32 -1379.640581 1793.9175 BFGS: 407 17:14:32 -1380.648473 1778.8133 BFGS: 408 17:14:32 -1381.631905 1759.8240 BFGS: 409 17:14:32 -1382.586011 1746.0379 BFGS: 410 17:14:32 -1383.540847 1723.4685 BFGS: 411 17:14:32 -1384.468766 1700.6799 BFGS: 412 17:14:33 -1385.396784 1676.7838 BFGS: 413 17:14:33 -1386.311001 1643.5802 BFGS: 414 17:14:33 -1387.215374 1618.0887 BFGS: 415 17:14:33 -1388.122388 1580.9835 BFGS: 416 17:14:33 -1389.010050 1547.7299 BFGS: 417 17:14:33 -1389.905052 1518.0104 BFGS: 418 17:14:33 -1390.794192 1480.4823 BFGS: 419 17:14:33 -1391.678091 1454.3298 BFGS: 420 17:14:33 -1392.566235 1418.1969 BFGS: 421 17:14:33 -1393.449693 1386.2195 BFGS: 422 17:14:33 -1394.326038 1358.8637 BFGS: 423 17:14:33 -1395.208598 1322.6790 BFGS: 424 17:14:33 -1396.081820 1301.4592 BFGS: 425 17:14:33 -1396.968837 1269.6577 BFGS: 426 17:14:33 -1397.850452 1259.8015 BFGS: 427 17:14:33 -1398.752054 1234.3457 BFGS: 428 17:14:33 -1399.660236 1231.2789 BFGS: 429 17:14:33 -1400.596413 1198.7252 BFGS: 430 17:14:33 -1401.587540 1159.0998 BFGS: 431 17:14:33 -1402.601444 1061.5201 BFGS: 432 17:14:33 -1403.696673 995.6805 BFGS: 433 17:14:33 -1404.793476 834.0568 BFGS: 434 17:14:33 -1405.810645 818.2826 BFGS: 435 17:14:33 -1406.856988 1056.3498 BFGS: 436 17:14:33 -1407.368644 10619.9575 BFGS: 437 17:14:33 -1407.163252 3573.7302 BFGS: 438 17:14:33 -1398.022372 19911.7348 BFGS: 439 17:14:34 -1403.777038 10779.8677 BFGS: 440 17:14:34 -1383.986769 2465.2545 BFGS: 441 17:14:34 -1388.115551 2404.1607 BFGS: 442 17:14:35 -1397.618667 2332.1308 BFGS: 443 17:14:35 -1394.174550 5920.6628 BFGS: 444 17:14:35 -1399.966408 11672.2052 BFGS: 445 17:14:35 -1400.288719 1829.2739 BFGS: 446 17:14:36 -1403.903427 8299.6145 BFGS: 447 17:14:36 -1406.217166 10416.5466 BFGS: 448 17:14:36 -1409.373321 8290.9146 BFGS: 449 17:14:37 -1400.698857 13967.4516 BFGS: 450 17:14:37 -1403.268826 8071.5231 BFGS: 451 17:14:37 -1399.424951 3286.3236 BFGS: 452 17:14:37 -1407.038089 5473.1592 BFGS: 453 17:14:37 -1406.689466 5740.4759 BFGS: 454 17:14:38 -1413.866752 4878.9188 BFGS: 455 17:14:38 -1415.065922 3608.2105 BFGS: 456 17:14:38 -1406.139896 9842.1444 BFGS: 457 17:14:38 -1410.212937 5917.5925 BFGS: 458 17:14:38 -1412.617970 5606.9823 BFGS: 459 17:14:39 -1407.382269 13839.0361 BFGS: 460 17:14:39 -1402.064213 3218.2477 BFGS: 461 17:14:39 -1409.908755 3261.0306 BFGS: 462 17:14:40 -1416.231791 6052.5781 BFGS: 463 17:14:40 -1420.391462 9928.3767 BFGS: 464 17:14:40 -1424.600521 10137.0448 BFGS: 465 17:14:40 -1429.186723 10259.4837 BFGS: 466 17:14:40 -1433.539873 10370.9978 BFGS: 467 17:14:41 -1438.086317 9881.1653 BFGS: 468 17:14:41 -1440.125752 7260.5276 BFGS: 469 17:14:41 -1444.106866 5662.9958 BFGS: 470 17:14:42 -1448.322451 5366.1146 BFGS: 471 17:14:42 -1456.452018 8973.0226 BFGS: 472 17:14:42 -1463.517286 10999.6573 BFGS: 473 17:14:42 -1471.205472 8881.8185 BFGS: 474 17:14:42 -1478.090330 8397.1966 BFGS: 475 17:14:43 -1483.882019 7745.4018 BFGS: 476 17:14:43 -1489.713959 7497.0734 BFGS: 477 17:14:43 -1495.241219 6329.8603 BFGS: 478 17:14:43 -1500.500752 6940.5939 BFGS: 479 17:14:44 -1505.935215 6992.5472 BFGS: 480 17:14:44 -1511.180935 6814.9023 BFGS: 481 17:14:44 -1516.455489 6643.4726 BFGS: 482 17:14:44 -1521.740966 6504.2832 BFGS: 483 17:14:45 -1526.869181 6311.6755 BFGS: 484 17:14:45 -1531.720446 6240.3695 BFGS: 485 17:14:45 -1536.712059 6082.9152 BFGS: 486 17:14:46 -1541.796947 5953.6546 BFGS: 487 17:14:46 -1546.950051 5754.3088 BFGS: 488 17:14:46 -1552.150121 5582.7681 BFGS: 489 17:14:46 -1556.855791 9276.2423 BFGS: 490 17:14:46 -1561.940678 12716.2177 Minimization stalled after 491 steps. Maximum force component: 18989.086394139333 eV/Angstrom Maximum stress component: 19.774797491753848 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 = [[4.99724841e-01 4.99535200e-01 5.00515964e-01] [5.00275159e-01 5.00464800e-01 4.99484036e-01] [5.00334048e-01 5.06431612e-01 4.98927781e-01] [4.99665952e-01 4.93568388e-01 5.01072219e-01] [5.08028009e-01 4.91362293e-01 5.03204390e-01] [4.91971991e-01 5.08637707e-01 4.96795610e-01] [4.90337415e-01 5.06018225e-01 4.96019586e-01] [5.09662585e-01 4.93981775e-01 5.03980414e-01] [5.00378567e-01 5.00420406e-01 4.99469542e-01] [4.99621433e-01 4.99579594e-01 5.00530458e-01] [4.99677922e-01 4.99544567e-01 5.00466670e-01] [5.00322078e-01 5.00455433e-01 4.99533330e-01] [4.96846092e-01 5.02256975e-01 4.97963538e-01] [5.03153908e-01 4.97743025e-01 5.02036462e-01] [5.03088399e-01 4.98431748e-01 5.02151817e-01] [4.96911601e-01 5.01568252e-01 4.97848183e-01] [4.90338748e-01 5.06018452e-01 4.96019674e-01] [5.09661252e-01 4.93981548e-01 5.03980326e-01] [1.00000000e+00 1.00000000e+00 1.33990311e-16] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [7.56637327e-02 3.83211270e-01 9.63294073e-01] [9.24336267e-01 6.16788730e-01 3.67059269e-02] [9.02525883e-01 6.91354568e-01 2.08265167e-02] [9.74741171e-02 3.08645432e-01 9.79173483e-01] [9.10959767e-01 4.58226335e-01 6.69596956e-01] [8.90402328e-02 5.41773665e-01 3.30403044e-01] [3.62843723e-01 9.48723762e-01 8.13107016e-02] [6.37156277e-01 5.12762377e-02 9.18689298e-01]] cellpar = Cell([[4.885545597371838, -0.0059857518775629425, 0.5446733666036991], [1.1305006781461224, 4.210369298571789, 0.7633130254800482], [1.955035038303789, 1.6328366890268422, 5.154214169816668]]) forces = [[ 5.57709682e+03 4.11623197e+03 -4.59383448e+03] [-5.57709682e+03 -4.11623197e+03 4.59383448e+03] [-7.55474015e+02 1.50386627e+02 5.31494095e+02] [ 7.55474015e+02 -1.50386627e+02 -5.31494095e+02] [-1.11300895e+02 2.22639537e+02 5.12992482e+02] [ 1.11300895e+02 -2.22639537e+02 -5.12992482e+02] [-1.87667350e+04 -2.50193264e+03 1.25264096e+04] [ 1.87667350e+04 2.50193264e+03 -1.25264096e+04] [ 5.21579736e+03 3.03349488e+03 2.75191299e+02] [-5.21579736e+03 -3.03349488e+03 -2.75191299e+02] [ 2.00962129e+03 1.32567110e+03 6.25842473e+03] [-2.00962129e+03 -1.32567110e+03 -6.25842473e+03] [-2.47870054e+02 2.10106559e+02 2.24158321e+01] [ 2.47870054e+02 -2.10106559e+02 -2.24158321e+01] [ 7.50270133e+01 -3.78050197e+01 -7.88669904e+02] [-7.50270133e+01 3.78050197e+01 7.88669904e+02] [ 1.89890864e+04 2.38738889e+03 -1.29824313e+04] [-1.89890864e+04 -2.38738889e+03 1.29824313e+04] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.31792837e+00 6.87546432e+01 1.32346275e+01] [-5.31792837e+00 -6.87546432e+01 -1.32346275e+01] [-3.61908164e+01 -6.47220454e+01 1.50891044e+01] [ 3.61908164e+01 6.47220454e+01 -1.50891044e+01] [ 7.85806361e+01 -7.46632015e+01 -5.21086161e+01] [-7.85806361e+01 7.46632015e+01 5.21086161e+01] [-1.74472226e+01 5.67259280e+01 -1.01349252e+02] [ 1.74472226e+01 -5.67259280e+01 1.01349252e+02]] stress = [19.77479749 -7.61590236 9.38028959 -5.68845054 -0.10118992 -1.32767958] energy per atom = -55.78359563705037 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B5_aP28_2_9i_ab4i, while relaxed is A9B5_aP28_2_9i_bc4i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.