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_001 ==== 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 11:38:37 -92.876981 2.796716 BFGS: 1 11:38:37 -94.324579 2.603636 BFGS: 2 11:38:37 -95.746590 2.213190 BFGS: 3 11:38:37 -96.834408 2.051136 BFGS: 4 11:38:37 -97.714544 1.952475 BFGS: 5 11:38:37 -98.466125 1.930879 BFGS: 6 11:38:37 -99.173011 1.978232 BFGS: 7 11:38:37 -99.874211 2.045691 BFGS: 8 11:38:37 -100.576501 2.096254 BFGS: 9 11:38:37 -101.271215 2.156548 BFGS: 10 11:38:37 -101.967877 2.206344 BFGS: 11 11:38:37 -102.659145 2.381172 BFGS: 12 11:38:37 -103.343205 2.581659 BFGS: 13 11:38:37 -104.032940 2.908471 BFGS: 14 11:38:37 -104.727778 3.201233 BFGS: 15 11:38:37 -105.417593 3.462208 BFGS: 16 11:38:37 -106.096933 3.637549 BFGS: 17 11:38:37 -106.749326 3.669178 BFGS: 18 11:38:37 -107.372018 3.631270 BFGS: 19 11:38:37 -107.963814 3.589119 BFGS: 20 11:38:37 -108.529990 3.718530 BFGS: 21 11:38:37 -109.076066 3.828413 BFGS: 22 11:38:37 -109.609275 3.939590 BFGS: 23 11:38:37 -110.132607 4.038023 BFGS: 24 11:38:37 -110.647539 4.125145 BFGS: 25 11:38:37 -111.155421 4.203296 BFGS: 26 11:38:37 -111.655547 4.273389 BFGS: 27 11:38:37 -112.149678 4.336687 BFGS: 28 11:38:37 -112.641857 4.393688 BFGS: 29 11:38:37 -113.124140 4.442048 BFGS: 30 11:38:38 -113.599474 4.491295 BFGS: 31 11:38:38 -114.071433 4.539956 BFGS: 32 11:38:38 -114.541263 4.579790 BFGS: 33 11:38:38 -115.015243 4.623872 BFGS: 34 11:38:38 -115.495377 4.654872 BFGS: 35 11:38:38 -115.984894 4.670732 BFGS: 36 11:38:38 -116.486555 4.674726 BFGS: 37 11:38:38 -116.999341 4.646848 BFGS: 38 11:38:38 -117.523961 4.617818 BFGS: 39 11:38:38 -118.063320 4.586188 BFGS: 40 11:38:38 -118.611557 4.537454 BFGS: 41 11:38:38 -119.163016 4.470889 BFGS: 42 11:38:38 -119.718667 4.386009 BFGS: 43 11:38:38 -120.280745 4.283610 BFGS: 44 11:38:38 -120.848528 4.164098 BFGS: 45 11:38:38 -121.417955 4.024829 BFGS: 46 11:38:38 -121.988741 3.884861 BFGS: 47 11:38:38 -122.562082 3.766145 BFGS: 48 11:38:38 -123.132361 3.660280 BFGS: 49 11:38:38 -123.702999 3.564369 BFGS: 50 11:38:38 -124.267151 3.415597 BFGS: 51 11:38:38 -124.820591 3.267741 BFGS: 52 11:38:38 -125.365005 3.106193 BFGS: 53 11:38:38 -125.909008 2.960360 BFGS: 54 11:38:38 -126.454171 2.979036 BFGS: 55 11:38:38 -127.002826 3.043628 BFGS: 56 11:38:38 -127.551585 3.073910 BFGS: 57 11:38:38 -128.105398 3.138197 BFGS: 58 11:38:38 -128.667250 3.299725 BFGS: 59 11:38:38 -129.279617 3.522585 BFGS: 60 11:38:38 -129.966881 3.708014 BFGS: 61 11:38:39 -130.734610 3.843018 BFGS: 62 11:38:39 -131.576547 3.850816 BFGS: 63 11:38:39 -132.464453 3.758371 BFGS: 64 11:38:39 -133.299706 3.452122 BFGS: 65 11:38:39 -134.167173 3.103786 BFGS: 66 11:38:39 -134.995478 2.985583 BFGS: 67 11:38:39 -135.783210 2.963090 BFGS: 68 11:38:39 -136.545267 2.940331 BFGS: 69 11:38:39 -137.286454 2.923574 BFGS: 70 11:38:39 -138.017506 2.933034 BFGS: 71 11:38:39 -138.751679 3.029620 BFGS: 72 11:38:39 -139.495990 3.117725 BFGS: 73 11:38:39 -140.243917 3.181390 BFGS: 74 11:38:39 -140.996418 3.291732 BFGS: 75 11:38:39 -141.757515 3.414071 BFGS: 76 11:38:39 -142.526912 3.531107 BFGS: 77 11:38:39 -143.300277 3.597624 BFGS: 78 11:38:39 -144.075510 3.665339 BFGS: 79 11:38:39 -144.850552 3.726694 BFGS: 80 11:38:39 -145.621033 3.783925 BFGS: 81 11:38:40 -146.392237 3.849115 BFGS: 82 11:38:40 -147.168035 3.929929 BFGS: 83 11:38:40 -147.948201 4.030746 BFGS: 84 11:38:40 -148.732460 4.134120 BFGS: 85 11:38:40 -149.518634 4.241712 BFGS: 86 11:38:40 -150.296461 4.330179 BFGS: 87 11:38:40 -151.062142 4.404478 BFGS: 88 11:38:40 -151.817975 4.479746 BFGS: 89 11:38:40 -152.559054 4.536568 BFGS: 90 11:38:40 -153.278622 4.552536 BFGS: 91 11:38:40 -153.986528 4.515173 BFGS: 92 11:38:40 -154.678505 4.440481 BFGS: 93 11:38:40 -155.360948 4.329807 BFGS: 94 11:38:40 -156.049605 4.199249 BFGS: 95 11:38:40 -156.724100 3.628661 BFGS: 96 11:38:40 -157.393375 4.334489 BFGS: 97 11:38:40 -158.088227 3.883988 BFGS: 98 11:38:40 -158.773936 3.228291 BFGS: 99 11:38:40 -159.418485 5.204135 BFGS: 100 11:38:40 -160.012181 14.797207 BFGS: 101 11:38:40 -160.526189 4.504593 BFGS: 102 11:38:40 -161.203429 8.339581 BFGS: 103 11:38:40 -161.959816 8.448425 BFGS: 104 11:38:41 -163.141282 4.232673 BFGS: 105 11:38:41 -163.575094 4.433837 BFGS: 106 11:38:41 -165.517590 5.107241 BFGS: 107 11:38:41 -167.383142 5.362136 BFGS: 108 11:38:41 -168.883635 5.928587 BFGS: 109 11:38:41 -170.487859 5.703256 BFGS: 110 11:38:41 -171.906885 6.500283 BFGS: 111 11:38:41 -173.736461 6.159535 BFGS: 112 11:38:41 -175.622029 8.412592 BFGS: 113 11:38:41 -177.496094 7.663131 BFGS: 114 11:38:41 -179.401606 8.451378 BFGS: 115 11:38:41 -181.101724 13.507270 BFGS: 116 11:38:41 -182.995875 10.989815 BFGS: 117 11:38:41 -184.822448 10.011317 BFGS: 118 11:38:41 -186.626141 9.604932 BFGS: 119 11:38:41 -188.556352 9.316114 BFGS: 120 11:38:41 -190.098539 8.759744 BFGS: 121 11:38:41 -192.275917 8.794291 BFGS: 122 11:38:41 -194.167612 8.978423 BFGS: 123 11:38:41 -196.389438 9.480696 BFGS: 124 11:38:41 -198.870736 9.273168 BFGS: 125 11:38:41 -201.430386 9.977031 BFGS: 126 11:38:41 -203.943986 10.991810 BFGS: 127 11:38:41 -206.403052 13.241894 BFGS: 128 11:38:41 -208.508157 20.426892 BFGS: 129 11:38:41 -210.858354 25.470508 BFGS: 130 11:38:41 -212.927010 13.177435 BFGS: 131 11:38:41 -215.083525 14.283497 BFGS: 132 11:38:41 -217.559306 17.201958 BFGS: 133 11:38:42 -219.798824 18.954443 BFGS: 134 11:38:42 -221.766678 17.999526 BFGS: 135 11:38:42 -223.651300 17.048701 BFGS: 136 11:38:42 -225.466035 16.046972 BFGS: 137 11:38:42 -227.243883 14.522440 BFGS: 138 11:38:42 -229.041604 12.213260 BFGS: 139 11:38:42 -231.099874 11.747599 BFGS: 140 11:38:42 -232.843209 11.631287 BFGS: 141 11:38:42 -234.704210 11.759505 BFGS: 142 11:38:42 -236.666592 11.895793 BFGS: 143 11:38:42 -238.742428 12.299786 BFGS: 144 11:38:42 -241.146569 12.386559 BFGS: 145 11:38:42 -243.550317 13.348793 BFGS: 146 11:38:42 -246.089687 14.506244 BFGS: 147 11:38:42 -248.899197 15.638261 BFGS: 148 11:38:42 -252.209944 16.782966 BFGS: 149 11:38:42 -255.820525 17.952101 BFGS: 150 11:38:42 -258.830381 19.127985 BFGS: 151 11:38:42 -263.079942 19.876281 BFGS: 152 11:38:42 -266.196297 20.030510 BFGS: 153 11:38:42 -268.842551 43.385974 BFGS: 154 11:38:42 -272.455925 122.504700 BFGS: 155 11:38:42 -274.846858 20.524197 BFGS: 156 11:38:42 -277.612737 20.686494 BFGS: 157 11:38:42 -280.430003 20.906992 BFGS: 158 11:38:43 -283.442937 21.257861 BFGS: 159 11:38:43 -286.624341 21.561089 BFGS: 160 11:38:43 -289.947913 21.774454 BFGS: 161 11:38:43 -294.668431 21.960275 BFGS: 162 11:38:43 -299.475217 21.679116 BFGS: 163 11:38:43 -304.109275 23.979453 BFGS: 164 11:38:43 -308.405979 33.619739 BFGS: 165 11:38:43 -312.170955 48.925534 BFGS: 166 11:38:43 -315.841805 73.822571 BFGS: 167 11:38:43 -319.173739 66.438602 BFGS: 168 11:38:43 -322.115414 99.201974 BFGS: 169 11:38:43 -325.521446 112.374857 BFGS: 170 11:38:43 -324.761431 260.151974 BFGS: 171 11:38:43 -327.820923 383.076435 BFGS: 172 11:38:43 -330.456977 133.397480 BFGS: 173 11:38:43 -334.044014 179.135712 BFGS: 174 11:38:43 -337.066879 128.731852 BFGS: 175 11:38:43 -341.943964 72.304127 BFGS: 176 11:38:43 -346.802175 81.468050 BFGS: 177 11:38:43 -351.533946 73.645470 BFGS: 178 11:38:43 -356.287439 64.997753 BFGS: 179 11:38:44 -361.084923 57.985623 BFGS: 180 11:38:44 -365.943837 52.166250 BFGS: 181 11:38:44 -370.694651 47.743119 BFGS: 182 11:38:44 -375.361592 44.256995 BFGS: 183 11:38:44 -380.008144 41.552176 BFGS: 184 11:38:44 -384.969550 39.515183 BFGS: 185 11:38:44 -389.738029 37.894698 BFGS: 186 11:38:44 -394.805561 36.484741 BFGS: 187 11:38:44 -399.743177 35.433051 BFGS: 188 11:38:44 -404.608650 34.387674 BFGS: 189 11:38:44 -409.494362 33.198783 BFGS: 190 11:38:44 -414.300332 32.083525 BFGS: 191 11:38:44 -419.222858 31.183857 BFGS: 192 11:38:44 -423.832238 30.459055 BFGS: 193 11:38:44 -428.190696 30.016842 BFGS: 194 11:38:44 -432.399013 29.859961 BFGS: 195 11:38:44 -436.862792 29.997397 BFGS: 196 11:38:44 -441.093688 30.787644 BFGS: 197 11:38:44 -445.701771 32.249599 BFGS: 198 11:38:44 -450.748041 33.057686 BFGS: 199 11:38:44 -455.999609 27.948436 BFGS: 200 11:38:44 -460.920395 26.407415 BFGS: 201 11:38:44 -465.962857 30.534987 BFGS: 202 11:38:44 -471.953878 40.994422 BFGS: 203 11:38:44 -478.372922 45.907680 BFGS: 204 11:38:44 -484.133067 42.053727 BFGS: 205 11:38:44 -488.931860 38.098004 BFGS: 206 11:38:44 -493.478807 36.468629 BFGS: 207 11:38:45 -497.982706 36.150306 BFGS: 208 11:38:45 -502.444535 35.908987 BFGS: 209 11:38:45 -506.748823 35.301979 BFGS: 210 11:38:45 -510.876083 34.348826 BFGS: 211 11:38:45 -514.904150 33.323900 BFGS: 212 11:38:45 -518.922544 32.548341 BFGS: 213 11:38:45 -522.933089 32.369254 BFGS: 214 11:38:45 -526.883527 33.229651 BFGS: 215 11:38:45 -530.853132 34.490590 BFGS: 216 11:38:45 -534.779780 35.861943 BFGS: 217 11:38:45 -538.823102 37.786055 BFGS: 218 11:38:45 -542.926911 40.078656 BFGS: 219 11:38:45 -547.341722 55.720746 BFGS: 220 11:38:45 -550.492266 1155.152221 BFGS: 221 11:38:45 -553.857758 239.768829 BFGS: 222 11:38:45 -558.634822 116.763404 BFGS: 223 11:38:45 -563.661746 44.504724 BFGS: 224 11:38:45 -568.912464 50.158032 BFGS: 225 11:38:45 -574.010665 86.137742 BFGS: 226 11:38:45 -579.618292 180.466210 BFGS: 227 11:38:45 -585.950210 280.454555 BFGS: 228 11:38:45 -590.793464 251.238316 BFGS: 229 11:38:45 -595.892059 253.040717 BFGS: 230 11:38:45 -600.778022 248.677449 BFGS: 231 11:38:45 -605.769644 241.617651 BFGS: 232 11:38:45 -610.355964 239.177991 BFGS: 233 11:38:45 -615.451409 230.612405 BFGS: 234 11:38:45 -620.525223 229.153510 BFGS: 235 11:38:45 -624.861965 219.303182 BFGS: 236 11:38:45 -629.829189 207.030299 BFGS: 237 11:38:45 -634.456056 194.766349 BFGS: 238 11:38:45 -639.111502 182.370792 BFGS: 239 11:38:45 -643.945515 171.517319 BFGS: 240 11:38:45 -648.599672 165.727211 BFGS: 241 11:38:45 -653.441288 164.293303 BFGS: 242 11:38:45 -656.999106 162.212428 BFGS: 243 11:38:45 -660.526609 159.133159 BFGS: 244 11:38:45 -664.711356 155.149426 BFGS: 245 11:38:45 -669.117650 147.857500 BFGS: 246 11:38:46 -674.830576 130.889280 BFGS: 247 11:38:46 -680.066162 124.520436 BFGS: 248 11:38:46 -685.343668 122.539335 BFGS: 249 11:38:46 -690.160080 116.310159 BFGS: 250 11:38:46 -694.944836 107.288330 BFGS: 251 11:38:46 -699.552757 98.954210 BFGS: 252 11:38:46 -705.040381 162.674004 BFGS: 253 11:38:46 -708.254010 214.233337 BFGS: 254 11:38:46 -710.312472 208.740814 BFGS: 255 11:38:46 -713.240473 192.649607 BFGS: 256 11:38:46 -716.207875 223.041758 BFGS: 257 11:38:46 -719.676802 182.460030 BFGS: 258 11:38:46 -723.634282 184.414654 BFGS: 259 11:38:46 -727.259380 378.764782 BFGS: 260 11:38:46 -730.604387 352.965883 BFGS: 261 11:38:46 -734.672248 208.542444 BFGS: 262 11:38:46 -739.168391 109.399427 BFGS: 263 11:38:46 -743.636897 186.814848 BFGS: 264 11:38:46 -748.268655 220.358251 BFGS: 265 11:38:46 -753.061195 261.798512 BFGS: 266 11:38:46 -757.707538 285.261717 BFGS: 267 11:38:46 -762.271592 287.428816 BFGS: 268 11:38:46 -766.781084 431.577846 BFGS: 269 11:38:46 -771.156233 494.558546 BFGS: 270 11:38:46 -775.581209 383.725856 BFGS: 271 11:38:46 -779.970882 313.334763 BFGS: 272 11:38:46 -784.345131 275.667699 BFGS: 273 11:38:46 -788.606304 265.054241 BFGS: 274 11:38:46 -793.038557 269.722218 BFGS: 275 11:38:46 -797.317413 261.654324 BFGS: 276 11:38:46 -801.683732 256.541991 BFGS: 277 11:38:46 -805.864346 242.855932 BFGS: 278 11:38:46 -810.106218 232.656838 BFGS: 279 11:38:46 -814.114982 221.743076 BFGS: 280 11:38:46 -817.929845 213.657479 BFGS: 281 11:38:46 -821.384817 207.749326 BFGS: 282 11:38:46 -824.469306 204.085692 BFGS: 283 11:38:46 -828.050392 201.113425 BFGS: 284 11:38:46 -831.609919 199.881729 BFGS: 285 11:38:46 -835.156200 199.535078 BFGS: 286 11:38:46 -838.813936 200.629275 BFGS: 287 11:38:46 -842.609398 203.259263 BFGS: 288 11:38:46 -846.591883 208.792372 BFGS: 289 11:38:46 -850.875504 215.232087 BFGS: 290 11:38:46 -856.398487 215.831563 BFGS: 291 11:38:46 -862.460290 196.177880 BFGS: 292 11:38:46 -868.881046 162.571579 BFGS: 293 11:38:47 -875.027253 123.656959 BFGS: 294 11:38:47 -880.716797 102.955952 BFGS: 295 11:38:47 -885.891774 92.450945 BFGS: 296 11:38:47 -890.730339 124.850635 BFGS: 297 11:38:47 -895.515499 169.472306 BFGS: 298 11:38:47 -900.641098 258.746307 BFGS: 299 11:38:47 -905.381236 318.871550 BFGS: 300 11:38:47 -909.997121 315.027453 BFGS: 301 11:38:47 -914.560596 246.790678 BFGS: 302 11:38:47 -918.999795 171.573567 BFGS: 303 11:38:47 -923.317206 103.976624 BFGS: 304 11:38:47 -927.560433 149.078049 BFGS: 305 11:38:47 -932.358739 210.407614 BFGS: 306 11:38:47 -937.305046 247.387967 BFGS: 307 11:38:47 -941.670410 264.270163 BFGS: 308 11:38:47 -946.630108 269.533605 BFGS: 309 11:38:47 -953.313092 273.789359 BFGS: 310 11:38:47 -959.274497 278.745961 BFGS: 311 11:38:47 -964.929463 277.814140 BFGS: 312 11:38:47 -970.559017 274.922497 BFGS: 313 11:38:47 -976.414020 272.702947 BFGS: 314 11:38:47 -982.597099 282.254041 BFGS: 315 11:38:47 -989.143111 286.167696 BFGS: 316 11:38:47 -995.018913 285.598518 BFGS: 317 11:38:47 -1001.028572 288.959887 BFGS: 318 11:38:47 -1006.369410 293.427919 BFGS: 319 11:38:47 -1011.334653 306.206753 BFGS: 320 11:38:47 -1015.987027 324.413022 BFGS: 321 11:38:47 -1020.348696 344.034669 BFGS: 322 11:38:47 -1024.575084 358.204408 BFGS: 323 11:38:47 -1028.792218 353.289728 BFGS: 324 11:38:47 -1033.199936 316.442589 BFGS: 325 11:38:47 -1037.877914 260.835049 BFGS: 326 11:38:47 -1042.811974 220.483141 BFGS: 327 11:38:47 -1048.032212 206.981627 BFGS: 328 11:38:47 -1053.670647 223.781942 BFGS: 329 11:38:48 -1059.396678 289.271123 BFGS: 330 11:38:48 -1064.918426 400.978893 BFGS: 331 11:38:48 -1070.406701 450.532951 BFGS: 332 11:38:48 -1076.168600 567.484979 BFGS: 333 11:38:48 -1079.798718 1681.710465 BFGS: 334 11:38:48 -1083.546987 2734.042639 BFGS: 335 11:38:48 -1088.894025 3043.959279 BFGS: 336 11:38:48 -1093.011245 1259.229568 BFGS: 337 11:38:48 -1098.131456 2163.092772 BFGS: 338 11:38:48 -1104.573471 976.573267 BFGS: 339 11:38:48 -1111.403165 743.185515 BFGS: 340 11:38:48 -1117.291560 590.641241 BFGS: 341 11:38:48 -1122.130198 535.359364 BFGS: 342 11:38:48 -1126.255628 516.036253 BFGS: 343 11:38:48 -1130.586194 507.364848 BFGS: 344 11:38:48 -1135.271271 493.632076 BFGS: 345 11:38:48 -1139.726539 386.876191 BFGS: 346 11:38:48 -1144.875696 1079.373318 BFGS: 347 11:38:48 -1150.270413 2076.499234 BFGS: 348 11:38:48 -1155.127035 400.558469 BFGS: 349 11:38:48 -1160.487966 4110.018294 BFGS: 350 11:38:48 -1163.650805 2346.870796 BFGS: 351 11:38:48 -1168.286811 2197.669238 BFGS: 352 11:38:48 -1172.974091 2005.145629 BFGS: 353 11:38:48 -1177.355642 1892.455466 BFGS: 354 11:38:48 -1184.999988 1923.490179 BFGS: 355 11:38:48 -1192.454917 2059.889955 BFGS: 356 11:38:48 -1199.548354 2158.025471 BFGS: 357 11:38:48 -1206.161752 2343.915220 BFGS: 358 11:38:48 -1213.459721 2759.211732 BFGS: 359 11:38:48 -1219.976039 3175.135955 BFGS: 360 11:38:48 -1226.697452 3862.791630 BFGS: 361 11:38:48 -1232.503264 4346.344831 BFGS: 362 11:38:48 -1237.806217 5059.591594 BFGS: 363 11:38:48 -1243.006676 5488.996304 BFGS: 364 11:38:48 -1247.412106 1886.622197 BFGS: 365 11:38:48 -1250.722358 5938.845613 BFGS: 366 11:38:48 -1255.269767 7598.794933 BFGS: 367 11:38:48 -1261.195196 2855.835518 BFGS: 368 11:38:48 -1266.536524 1355.837627 BFGS: 369 11:38:48 -1272.193160 1236.367453 BFGS: 370 11:38:49 -1278.072165 2194.155046 BFGS: 371 11:38:49 -1282.420428 2218.251038 BFGS: 372 11:38:49 -1285.289362 2730.546990 BFGS: 373 11:38:49 -1289.020012 2544.609321 BFGS: 374 11:38:49 -1293.845853 2282.287806 BFGS: 375 11:38:49 -1296.224183 2061.160151 BFGS: 376 11:38:49 -1301.156946 2364.994990 BFGS: 377 11:38:49 -1309.918853 1943.105537 BFGS: 378 11:38:49 -1314.338240 1700.727801 BFGS: 379 11:38:49 -1316.159209 410.494638 BFGS: 380 11:38:49 -1326.219484 594.518501 BFGS: 381 11:38:49 -1328.245440 872.263943 BFGS: 382 11:38:49 -1333.753415 1300.152533 BFGS: 383 11:38:49 -1339.412678 769.019327 BFGS: 384 11:38:49 -1342.836897 645.942374 BFGS: 385 11:38:49 -1347.273837 2457.760539 BFGS: 386 11:38:49 -1342.157602 2632.451310 BFGS: 387 11:38:49 -1346.652773 2171.385899 BFGS: 388 11:38:49 -1348.020713 567.504971 BFGS: 389 11:38:49 -1353.598626 610.286272 BFGS: 390 11:38:49 -1349.007098 1017.511071 BFGS: 391 11:38:49 -1352.247160 976.383271 BFGS: 392 11:38:49 -1353.854306 994.779004 BFGS: 393 11:38:49 -1356.127769 1068.445024 BFGS: 394 11:38:49 -1358.791960 1464.850387 BFGS: 395 11:38:49 -1360.391856 1224.864414 BFGS: 396 11:38:49 -1363.132156 1524.927058 BFGS: 397 11:38:49 -1365.891597 1720.582552 BFGS: 398 11:38:49 -1368.369115 1649.144710 BFGS: 399 11:38:49 -1370.433443 1566.745933 BFGS: 400 11:38:49 -1372.254854 1678.549125 BFGS: 401 11:38:49 -1373.762658 1740.613317 BFGS: 402 11:38:49 -1375.276618 1866.298723 BFGS: 403 11:38:49 -1376.464082 1816.314166 BFGS: 404 11:38:49 -1377.567740 1798.030354 BFGS: 405 11:38:49 -1378.631636 1796.777496 BFGS: 406 11:38:50 -1379.640581 1793.917544 BFGS: 407 11:38:50 -1380.648473 1778.813269 BFGS: 408 11:38:50 -1381.631905 1759.823996 BFGS: 409 11:38:50 -1382.586011 1746.037912 BFGS: 410 11:38:50 -1383.540847 1723.468529 BFGS: 411 11:38:50 -1384.468766 1700.679890 BFGS: 412 11:38:50 -1385.396784 1676.783805 BFGS: 413 11:38:50 -1386.311001 1643.580210 BFGS: 414 11:38:50 -1387.215374 1618.088662 BFGS: 415 11:38:50 -1388.122388 1580.983472 BFGS: 416 11:38:50 -1389.010050 1547.729917 BFGS: 417 11:38:50 -1389.905052 1518.010381 BFGS: 418 11:38:50 -1390.794192 1480.482326 BFGS: 419 11:38:50 -1391.678091 1454.329779 BFGS: 420 11:38:50 -1392.566235 1418.196928 BFGS: 421 11:38:50 -1393.449693 1386.219495 BFGS: 422 11:38:50 -1394.326038 1358.863735 BFGS: 423 11:38:50 -1395.208598 1322.678980 BFGS: 424 11:38:50 -1396.081820 1301.459223 BFGS: 425 11:38:50 -1396.968837 1269.657674 BFGS: 426 11:38:51 -1397.850452 1259.801467 BFGS: 427 11:38:51 -1398.752054 1234.345658 BFGS: 428 11:38:51 -1399.660236 1231.278863 BFGS: 429 11:38:51 -1400.596413 1198.725175 BFGS: 430 11:38:51 -1401.587540 1159.099829 BFGS: 431 11:38:51 -1402.601444 1061.520090 BFGS: 432 11:38:51 -1403.696673 995.680462 BFGS: 433 11:38:51 -1404.793476 834.056786 BFGS: 434 11:38:51 -1405.810645 818.282551 BFGS: 435 11:38:51 -1406.856988 1056.349838 BFGS: 436 11:38:51 -1407.368644 10619.957526 BFGS: 437 11:38:51 -1407.163252 3573.730175 BFGS: 438 11:38:51 -1398.022372 19911.734848 BFGS: 439 11:38:51 -1403.777038 10779.867676 BFGS: 440 11:38:51 -1383.986769 2465.254493 BFGS: 441 11:38:51 -1388.115551 2404.160695 BFGS: 442 11:38:51 -1397.618667 2332.130778 BFGS: 443 11:38:51 -1394.174550 5920.662772 BFGS: 444 11:38:51 -1399.966408 11672.205193 BFGS: 445 11:38:51 -1400.288719 1829.273932 BFGS: 446 11:38:51 -1403.903427 8299.614538 BFGS: 447 11:38:51 -1406.217166 10416.546621 BFGS: 448 11:38:51 -1409.373321 8290.914618 BFGS: 449 11:38:51 -1400.698857 13967.451565 BFGS: 450 11:38:51 -1403.268826 8071.523055 BFGS: 451 11:38:51 -1399.424951 3286.323609 BFGS: 452 11:38:51 -1407.038089 5473.159222 BFGS: 453 11:38:52 -1406.689466 5740.475940 BFGS: 454 11:38:52 -1413.866752 4878.918805 BFGS: 455 11:38:52 -1415.065922 3608.210546 BFGS: 456 11:38:52 -1406.139896 9842.144388 BFGS: 457 11:38:52 -1410.212937 5917.592544 BFGS: 458 11:38:52 -1412.617970 5606.982279 BFGS: 459 11:38:52 -1407.382269 13839.036100 BFGS: 460 11:38:52 -1402.064213 3218.247716 BFGS: 461 11:38:52 -1409.908755 3261.030616 BFGS: 462 11:38:52 -1416.231791 6052.578055 BFGS: 463 11:38:52 -1420.391462 9928.376693 BFGS: 464 11:38:52 -1424.600521 10137.044770 BFGS: 465 11:38:52 -1429.186723 10259.483744 BFGS: 466 11:38:52 -1433.539873 10370.997793 BFGS: 467 11:38:52 -1438.086317 9881.165344 BFGS: 468 11:38:52 -1440.125752 7260.527611 BFGS: 469 11:38:52 -1444.106866 5662.995801 BFGS: 470 11:38:52 -1448.322451 5366.114616 BFGS: 471 11:38:52 -1456.452018 8973.022643 BFGS: 472 11:38:52 -1463.517286 10999.657301 BFGS: 473 11:38:52 -1471.205472 8881.818548 BFGS: 474 11:38:52 -1478.090330 8397.196558 BFGS: 475 11:38:52 -1483.882019 7745.401804 BFGS: 476 11:38:52 -1489.713959 7497.073366 BFGS: 477 11:38:52 -1495.241219 6329.860339 BFGS: 478 11:38:52 -1500.500752 6940.593853 BFGS: 479 11:38:53 -1505.935215 6992.547164 BFGS: 480 11:38:53 -1511.180935 6814.902313 BFGS: 481 11:38:53 -1516.455489 6643.472590 BFGS: 482 11:38:53 -1521.740966 6504.283184 BFGS: 483 11:38:53 -1526.869181 6311.675463 BFGS: 484 11:38:53 -1531.720446 6240.369509 BFGS: 485 11:38:53 -1536.712059 6082.915167 BFGS: 486 11:38:53 -1541.796947 5953.654595 BFGS: 487 11:38:53 -1546.950051 5754.308754 BFGS: 488 11:38:53 -1552.150121 5582.768095 BFGS: 489 11:38:53 -1556.855791 9276.242325 BFGS: 490 11:38:53 -1561.940678 12716.217709 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.