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 22:20:00 -92.876981 2.796716 BFGS: 1 22:20:00 -94.324579 2.603636 BFGS: 2 22:20:00 -95.746590 2.213190 BFGS: 3 22:20:00 -96.834408 2.051136 BFGS: 4 22:20:00 -97.714544 1.952475 BFGS: 5 22:20:01 -98.466125 1.930879 BFGS: 6 22:20:01 -99.173011 1.978232 BFGS: 7 22:20:01 -99.874211 2.045691 BFGS: 8 22:20:01 -100.576501 2.096254 BFGS: 9 22:20:01 -101.271215 2.156548 BFGS: 10 22:20:01 -101.967877 2.206344 BFGS: 11 22:20:01 -102.659145 2.381172 BFGS: 12 22:20:01 -103.343205 2.581659 BFGS: 13 22:20:01 -104.032940 2.908471 BFGS: 14 22:20:01 -104.727778 3.201233 BFGS: 15 22:20:01 -105.417593 3.462208 BFGS: 16 22:20:01 -106.096933 3.637549 BFGS: 17 22:20:01 -106.749326 3.669178 BFGS: 18 22:20:01 -107.372018 3.631270 BFGS: 19 22:20:01 -107.963814 3.589119 BFGS: 20 22:20:01 -108.529990 3.718530 BFGS: 21 22:20:01 -109.076066 3.828413 BFGS: 22 22:20:01 -109.609275 3.939590 BFGS: 23 22:20:01 -110.132607 4.038023 BFGS: 24 22:20:01 -110.647539 4.125145 BFGS: 25 22:20:01 -111.155421 4.203296 BFGS: 26 22:20:01 -111.655547 4.273389 BFGS: 27 22:20:01 -112.149678 4.336687 BFGS: 28 22:20:01 -112.641857 4.393688 BFGS: 29 22:20:01 -113.124140 4.442048 BFGS: 30 22:20:01 -113.599474 4.491295 BFGS: 31 22:20:01 -114.071433 4.539956 BFGS: 32 22:20:01 -114.541263 4.579790 BFGS: 33 22:20:01 -115.015243 4.623872 BFGS: 34 22:20:01 -115.495377 4.654872 BFGS: 35 22:20:01 -115.984894 4.670732 BFGS: 36 22:20:01 -116.486555 4.674726 BFGS: 37 22:20:01 -116.999341 4.646848 BFGS: 38 22:20:01 -117.523961 4.617818 BFGS: 39 22:20:01 -118.063320 4.586188 BFGS: 40 22:20:01 -118.611557 4.537454 BFGS: 41 22:20:01 -119.163016 4.470889 BFGS: 42 22:20:01 -119.718667 4.386009 BFGS: 43 22:20:01 -120.280745 4.283610 BFGS: 44 22:20:01 -120.848528 4.164098 BFGS: 45 22:20:02 -121.417955 4.024829 BFGS: 46 22:20:02 -121.988741 3.884861 BFGS: 47 22:20:02 -122.562082 3.766145 BFGS: 48 22:20:02 -123.132361 3.660280 BFGS: 49 22:20:02 -123.702999 3.564369 BFGS: 50 22:20:02 -124.267151 3.415597 BFGS: 51 22:20:02 -124.820591 3.267741 BFGS: 52 22:20:02 -125.365005 3.106193 BFGS: 53 22:20:02 -125.909008 2.960360 BFGS: 54 22:20:02 -126.454171 2.979036 BFGS: 55 22:20:02 -127.002826 3.043628 BFGS: 56 22:20:02 -127.551585 3.073910 BFGS: 57 22:20:02 -128.105398 3.138197 BFGS: 58 22:20:02 -128.667250 3.299725 BFGS: 59 22:20:02 -129.279617 3.522585 BFGS: 60 22:20:02 -129.966881 3.708014 BFGS: 61 22:20:02 -130.734610 3.843018 BFGS: 62 22:20:02 -131.576547 3.850816 BFGS: 63 22:20:02 -132.464453 3.758371 BFGS: 64 22:20:02 -133.299706 3.452122 BFGS: 65 22:20:02 -134.167173 3.103786 BFGS: 66 22:20:02 -134.995478 2.985583 BFGS: 67 22:20:02 -135.783210 2.963090 BFGS: 68 22:20:02 -136.545267 2.940331 BFGS: 69 22:20:02 -137.286454 2.923574 BFGS: 70 22:20:02 -138.017506 2.933034 BFGS: 71 22:20:02 -138.751679 3.029620 BFGS: 72 22:20:02 -139.495990 3.117725 BFGS: 73 22:20:02 -140.243917 3.181390 BFGS: 74 22:20:02 -140.996418 3.291732 BFGS: 75 22:20:02 -141.757515 3.414071 BFGS: 76 22:20:02 -142.526912 3.531107 BFGS: 77 22:20:02 -143.300277 3.597624 BFGS: 78 22:20:02 -144.075510 3.665339 BFGS: 79 22:20:02 -144.850552 3.726694 BFGS: 80 22:20:02 -145.621033 3.783925 BFGS: 81 22:20:02 -146.392237 3.849115 BFGS: 82 22:20:02 -147.168035 3.929929 BFGS: 83 22:20:02 -147.948201 4.030746 BFGS: 84 22:20:02 -148.732460 4.134120 BFGS: 85 22:20:02 -149.518634 4.241712 BFGS: 86 22:20:02 -150.296461 4.330179 BFGS: 87 22:20:02 -151.062142 4.404478 BFGS: 88 22:20:02 -151.817975 4.479746 BFGS: 89 22:20:02 -152.559054 4.536568 BFGS: 90 22:20:02 -153.278622 4.552536 BFGS: 91 22:20:02 -153.986528 4.515173 BFGS: 92 22:20:02 -154.678505 4.440481 BFGS: 93 22:20:02 -155.360948 4.329807 BFGS: 94 22:20:02 -156.049605 4.199249 BFGS: 95 22:20:02 -156.724100 3.628661 BFGS: 96 22:20:02 -157.393375 4.334489 BFGS: 97 22:20:02 -158.088227 3.883988 BFGS: 98 22:20:03 -158.773936 3.228291 BFGS: 99 22:20:03 -159.418485 5.204135 BFGS: 100 22:20:03 -160.012181 14.797207 BFGS: 101 22:20:03 -160.526189 4.504593 BFGS: 102 22:20:03 -161.203429 8.339581 BFGS: 103 22:20:03 -161.959816 8.448425 BFGS: 104 22:20:03 -163.141282 4.232673 BFGS: 105 22:20:03 -163.575094 4.433837 BFGS: 106 22:20:03 -165.517590 5.107241 BFGS: 107 22:20:03 -167.383142 5.362136 BFGS: 108 22:20:03 -168.883635 5.928587 BFGS: 109 22:20:03 -170.487859 5.703256 BFGS: 110 22:20:03 -171.906885 6.500283 BFGS: 111 22:20:03 -173.736461 6.159535 BFGS: 112 22:20:03 -175.622029 8.412592 BFGS: 113 22:20:03 -177.496094 7.663131 BFGS: 114 22:20:03 -179.401606 8.451378 BFGS: 115 22:20:03 -181.101724 13.507270 BFGS: 116 22:20:03 -182.995875 10.989815 BFGS: 117 22:20:03 -184.822448 10.011317 BFGS: 118 22:20:03 -186.626141 9.604932 BFGS: 119 22:20:03 -188.556352 9.316114 BFGS: 120 22:20:03 -190.098539 8.759744 BFGS: 121 22:20:03 -192.275917 8.794291 BFGS: 122 22:20:03 -194.167612 8.978423 BFGS: 123 22:20:03 -196.389438 9.480696 BFGS: 124 22:20:03 -198.870736 9.273168 BFGS: 125 22:20:03 -201.430386 9.977031 BFGS: 126 22:20:03 -203.943986 10.991810 BFGS: 127 22:20:03 -206.403052 13.241894 BFGS: 128 22:20:03 -208.508157 20.426892 BFGS: 129 22:20:03 -210.858354 25.470508 BFGS: 130 22:20:03 -212.927010 13.177435 BFGS: 131 22:20:03 -215.083525 14.283497 BFGS: 132 22:20:03 -217.559306 17.201958 BFGS: 133 22:20:03 -219.798824 18.954443 BFGS: 134 22:20:03 -221.766678 17.999526 BFGS: 135 22:20:03 -223.651300 17.048701 BFGS: 136 22:20:03 -225.466035 16.046972 BFGS: 137 22:20:03 -227.243883 14.522440 BFGS: 138 22:20:03 -229.041604 12.213260 BFGS: 139 22:20:04 -231.099874 11.747599 BFGS: 140 22:20:04 -232.843209 11.631287 BFGS: 141 22:20:04 -234.704210 11.759505 BFGS: 142 22:20:04 -236.666592 11.895793 BFGS: 143 22:20:04 -238.742428 12.299786 BFGS: 144 22:20:04 -241.146569 12.386559 BFGS: 145 22:20:04 -243.550317 13.348793 BFGS: 146 22:20:04 -246.089687 14.506244 BFGS: 147 22:20:04 -248.899197 15.638261 BFGS: 148 22:20:04 -252.209944 16.782966 BFGS: 149 22:20:04 -255.820525 17.952101 BFGS: 150 22:20:04 -258.830381 19.127985 BFGS: 151 22:20:04 -263.079942 19.876281 BFGS: 152 22:20:04 -266.196297 20.030510 BFGS: 153 22:20:04 -268.842551 43.385974 BFGS: 154 22:20:04 -272.455925 122.504700 BFGS: 155 22:20:04 -274.846858 20.524197 BFGS: 156 22:20:04 -277.612737 20.686494 BFGS: 157 22:20:04 -280.430003 20.906992 BFGS: 158 22:20:04 -283.442937 21.257861 BFGS: 159 22:20:04 -286.624341 21.561089 BFGS: 160 22:20:04 -289.947913 21.774454 BFGS: 161 22:20:04 -294.668431 21.960275 BFGS: 162 22:20:04 -299.475217 21.679116 BFGS: 163 22:20:04 -304.109275 23.979453 BFGS: 164 22:20:04 -308.405979 33.619739 BFGS: 165 22:20:04 -312.170955 48.925534 BFGS: 166 22:20:04 -315.841805 73.822571 BFGS: 167 22:20:04 -319.173739 66.438602 BFGS: 168 22:20:04 -322.115414 99.201974 BFGS: 169 22:20:04 -325.521446 112.374857 BFGS: 170 22:20:04 -324.761431 260.151974 BFGS: 171 22:20:04 -327.820923 383.076435 BFGS: 172 22:20:04 -330.456977 133.397480 BFGS: 173 22:20:04 -334.044014 179.135712 BFGS: 174 22:20:04 -337.066879 128.731852 BFGS: 175 22:20:04 -341.943964 72.304127 BFGS: 176 22:20:04 -346.802175 81.468050 BFGS: 177 22:20:04 -351.533946 73.645470 BFGS: 178 22:20:04 -356.287439 64.997753 BFGS: 179 22:20:04 -361.084923 57.985623 BFGS: 180 22:20:04 -365.943837 52.166250 BFGS: 181 22:20:04 -370.694651 47.743119 BFGS: 182 22:20:05 -375.361592 44.256995 BFGS: 183 22:20:05 -380.008144 41.552176 BFGS: 184 22:20:05 -384.969550 39.515183 BFGS: 185 22:20:05 -389.738029 37.894698 BFGS: 186 22:20:05 -394.805561 36.484741 BFGS: 187 22:20:05 -399.743177 35.433051 BFGS: 188 22:20:05 -404.608650 34.387674 BFGS: 189 22:20:05 -409.494362 33.198783 BFGS: 190 22:20:05 -414.300332 32.083525 BFGS: 191 22:20:05 -419.222858 31.183857 BFGS: 192 22:20:05 -423.832238 30.459055 BFGS: 193 22:20:05 -428.190696 30.016842 BFGS: 194 22:20:05 -432.399013 29.859961 BFGS: 195 22:20:05 -436.862792 29.997397 BFGS: 196 22:20:05 -441.093688 30.787644 BFGS: 197 22:20:05 -445.701771 32.249599 BFGS: 198 22:20:05 -450.748041 33.057686 BFGS: 199 22:20:05 -455.999609 27.948436 BFGS: 200 22:20:05 -460.920395 26.407415 BFGS: 201 22:20:05 -465.962857 30.534987 BFGS: 202 22:20:05 -471.953878 40.994422 BFGS: 203 22:20:05 -478.372922 45.907680 BFGS: 204 22:20:05 -484.133067 42.053727 BFGS: 205 22:20:05 -488.931860 38.098004 BFGS: 206 22:20:05 -493.478807 36.468629 BFGS: 207 22:20:05 -497.982706 36.150306 BFGS: 208 22:20:05 -502.444535 35.908987 BFGS: 209 22:20:05 -506.748823 35.301979 BFGS: 210 22:20:05 -510.876083 34.348826 BFGS: 211 22:20:05 -514.904150 33.323900 BFGS: 212 22:20:05 -518.922544 32.548341 BFGS: 213 22:20:05 -522.933089 32.369254 BFGS: 214 22:20:05 -526.883527 33.229651 BFGS: 215 22:20:05 -530.853132 34.490590 BFGS: 216 22:20:05 -534.779780 35.861943 BFGS: 217 22:20:05 -538.823102 37.786055 BFGS: 218 22:20:05 -542.926911 40.078656 BFGS: 219 22:20:05 -547.341722 55.720746 BFGS: 220 22:20:05 -550.492266 1155.152221 BFGS: 221 22:20:05 -553.857758 239.768829 BFGS: 222 22:20:05 -558.634822 116.763404 BFGS: 223 22:20:05 -563.661746 44.504724 BFGS: 224 22:20:05 -568.912464 50.158032 BFGS: 225 22:20:05 -574.010665 86.137742 BFGS: 226 22:20:05 -579.618292 180.466210 BFGS: 227 22:20:05 -585.950210 280.454555 BFGS: 228 22:20:05 -590.793464 251.238316 BFGS: 229 22:20:06 -595.892059 253.040717 BFGS: 230 22:20:06 -600.778022 248.677449 BFGS: 231 22:20:06 -605.769644 241.617651 BFGS: 232 22:20:06 -610.355964 239.177991 BFGS: 233 22:20:06 -615.451409 230.612405 BFGS: 234 22:20:06 -620.525223 229.153510 BFGS: 235 22:20:06 -624.861965 219.303182 BFGS: 236 22:20:06 -629.829189 207.030299 BFGS: 237 22:20:06 -634.456056 194.766349 BFGS: 238 22:20:06 -639.111502 182.370792 BFGS: 239 22:20:06 -643.945515 171.517319 BFGS: 240 22:20:06 -648.599672 165.727211 BFGS: 241 22:20:06 -653.441288 164.293303 BFGS: 242 22:20:06 -656.999106 162.212428 BFGS: 243 22:20:06 -660.526609 159.133159 BFGS: 244 22:20:06 -664.711356 155.149426 BFGS: 245 22:20:06 -669.117650 147.857500 BFGS: 246 22:20:06 -674.830576 130.889280 BFGS: 247 22:20:06 -680.066162 124.520436 BFGS: 248 22:20:06 -685.343668 122.539335 BFGS: 249 22:20:06 -690.160080 116.310159 BFGS: 250 22:20:06 -694.944836 107.288330 BFGS: 251 22:20:06 -699.552757 98.954210 BFGS: 252 22:20:06 -705.040381 162.674004 BFGS: 253 22:20:06 -708.254010 214.233337 BFGS: 254 22:20:06 -710.312472 208.740814 BFGS: 255 22:20:06 -713.240473 192.649607 BFGS: 256 22:20:06 -716.207875 223.041758 BFGS: 257 22:20:06 -719.676802 182.460030 BFGS: 258 22:20:06 -723.634282 184.414654 BFGS: 259 22:20:06 -727.259380 378.764782 BFGS: 260 22:20:06 -730.604387 352.965883 BFGS: 261 22:20:06 -734.672248 208.542444 BFGS: 262 22:20:06 -739.168391 109.399427 BFGS: 263 22:20:06 -743.636897 186.814848 BFGS: 264 22:20:06 -748.268655 220.358251 BFGS: 265 22:20:06 -753.061195 261.798512 BFGS: 266 22:20:06 -757.707538 285.261717 BFGS: 267 22:20:06 -762.271592 287.428816 BFGS: 268 22:20:06 -766.781084 431.577846 BFGS: 269 22:20:06 -771.156233 494.558546 BFGS: 270 22:20:06 -775.581209 383.725856 BFGS: 271 22:20:06 -779.970882 313.334763 BFGS: 272 22:20:06 -784.345131 275.667699 BFGS: 273 22:20:06 -788.606304 265.054241 BFGS: 274 22:20:06 -793.038557 269.722218 BFGS: 275 22:20:06 -797.317413 261.654324 BFGS: 276 22:20:06 -801.683732 256.541991 BFGS: 277 22:20:07 -805.864346 242.855932 BFGS: 278 22:20:07 -810.106218 232.656838 BFGS: 279 22:20:07 -814.114982 221.743076 BFGS: 280 22:20:07 -817.929845 213.657479 BFGS: 281 22:20:07 -821.384817 207.749326 BFGS: 282 22:20:07 -824.469306 204.085692 BFGS: 283 22:20:07 -828.050392 201.113425 BFGS: 284 22:20:07 -831.609919 199.881729 BFGS: 285 22:20:07 -835.156200 199.535078 BFGS: 286 22:20:07 -838.813936 200.629275 BFGS: 287 22:20:07 -842.609398 203.259263 BFGS: 288 22:20:07 -846.591883 208.792372 BFGS: 289 22:20:07 -850.875504 215.232087 BFGS: 290 22:20:07 -856.398487 215.831563 BFGS: 291 22:20:07 -862.460290 196.177880 BFGS: 292 22:20:07 -868.881046 162.571579 BFGS: 293 22:20:07 -875.027253 123.656959 BFGS: 294 22:20:07 -880.716797 102.955952 BFGS: 295 22:20:07 -885.891774 92.450945 BFGS: 296 22:20:07 -890.730339 124.850635 BFGS: 297 22:20:07 -895.515499 169.472306 BFGS: 298 22:20:07 -900.641098 258.746307 BFGS: 299 22:20:07 -905.381236 318.871550 BFGS: 300 22:20:07 -909.997121 315.027453 BFGS: 301 22:20:07 -914.560596 246.790678 BFGS: 302 22:20:07 -918.999795 171.573567 BFGS: 303 22:20:07 -923.317206 103.976624 BFGS: 304 22:20:07 -927.560433 149.078049 BFGS: 305 22:20:07 -932.358739 210.407614 BFGS: 306 22:20:07 -937.305046 247.387967 BFGS: 307 22:20:07 -941.670410 264.270163 BFGS: 308 22:20:07 -946.630108 269.533605 BFGS: 309 22:20:07 -953.313092 273.789359 BFGS: 310 22:20:07 -959.274497 278.745961 BFGS: 311 22:20:07 -964.929463 277.814140 BFGS: 312 22:20:07 -970.559017 274.922497 BFGS: 313 22:20:07 -976.414020 272.702947 BFGS: 314 22:20:07 -982.597099 282.254041 BFGS: 315 22:20:07 -989.143111 286.167696 BFGS: 316 22:20:07 -995.018913 285.598518 BFGS: 317 22:20:07 -1001.028572 288.959887 BFGS: 318 22:20:07 -1006.369410 293.427919 BFGS: 319 22:20:07 -1011.334653 306.206753 BFGS: 320 22:20:07 -1015.987027 324.413022 BFGS: 321 22:20:07 -1020.348696 344.034669 BFGS: 322 22:20:08 -1024.575084 358.204408 BFGS: 323 22:20:08 -1028.792218 353.289728 BFGS: 324 22:20:08 -1033.199936 316.442589 BFGS: 325 22:20:08 -1037.877914 260.835049 BFGS: 326 22:20:08 -1042.811974 220.483141 BFGS: 327 22:20:08 -1048.032212 206.981627 BFGS: 328 22:20:08 -1053.670647 223.781942 BFGS: 329 22:20:08 -1059.396678 289.271123 BFGS: 330 22:20:08 -1064.918426 400.978893 BFGS: 331 22:20:08 -1070.406701 450.532951 BFGS: 332 22:20:08 -1076.168600 567.484979 BFGS: 333 22:20:08 -1079.798718 1681.710465 BFGS: 334 22:20:08 -1083.546987 2734.042639 BFGS: 335 22:20:08 -1088.894025 3043.959279 BFGS: 336 22:20:08 -1093.011245 1259.229568 BFGS: 337 22:20:08 -1098.131456 2163.092772 BFGS: 338 22:20:08 -1104.573471 976.573267 BFGS: 339 22:20:08 -1111.403165 743.185515 BFGS: 340 22:20:08 -1117.291560 590.641241 BFGS: 341 22:20:08 -1122.130198 535.359364 BFGS: 342 22:20:08 -1126.255628 516.036253 BFGS: 343 22:20:08 -1130.586194 507.364848 BFGS: 344 22:20:08 -1135.271271 493.632076 BFGS: 345 22:20:08 -1139.726539 386.876191 BFGS: 346 22:20:08 -1144.875696 1079.373318 BFGS: 347 22:20:08 -1150.270413 2076.499234 BFGS: 348 22:20:08 -1155.127035 400.558469 BFGS: 349 22:20:08 -1160.487966 4110.018294 BFGS: 350 22:20:08 -1163.650805 2346.870796 BFGS: 351 22:20:08 -1168.286811 2197.669238 BFGS: 352 22:20:08 -1172.974091 2005.145629 BFGS: 353 22:20:08 -1177.355642 1892.455466 BFGS: 354 22:20:08 -1184.999988 1923.490179 BFGS: 355 22:20:08 -1192.454917 2059.889955 BFGS: 356 22:20:08 -1199.548354 2158.025471 BFGS: 357 22:20:08 -1206.161752 2343.915220 BFGS: 358 22:20:08 -1213.459721 2759.211732 BFGS: 359 22:20:08 -1219.976039 3175.135955 BFGS: 360 22:20:08 -1226.697452 3862.791630 BFGS: 361 22:20:09 -1232.503264 4346.344831 BFGS: 362 22:20:09 -1237.806217 5059.591594 BFGS: 363 22:20:09 -1243.006676 5488.996304 BFGS: 364 22:20:09 -1247.412106 1886.622197 BFGS: 365 22:20:09 -1250.722358 5938.845613 BFGS: 366 22:20:09 -1255.269767 7598.794933 BFGS: 367 22:20:09 -1261.195196 2855.835518 BFGS: 368 22:20:09 -1266.536524 1355.837627 BFGS: 369 22:20:09 -1272.193160 1236.367453 BFGS: 370 22:20:09 -1278.072165 2194.155046 BFGS: 371 22:20:09 -1282.420428 2218.251038 BFGS: 372 22:20:09 -1285.289362 2730.546990 BFGS: 373 22:20:09 -1289.020012 2544.609321 BFGS: 374 22:20:09 -1293.845853 2282.287806 BFGS: 375 22:20:09 -1296.224183 2061.160151 BFGS: 376 22:20:09 -1301.156946 2364.994990 BFGS: 377 22:20:09 -1309.918853 1943.105537 BFGS: 378 22:20:09 -1314.338240 1700.727801 BFGS: 379 22:20:09 -1316.159209 410.494638 BFGS: 380 22:20:09 -1326.219484 594.518501 BFGS: 381 22:20:09 -1328.245440 872.263943 BFGS: 382 22:20:09 -1333.753415 1300.152533 BFGS: 383 22:20:09 -1339.412678 769.019327 BFGS: 384 22:20:09 -1342.836897 645.942374 BFGS: 385 22:20:09 -1347.273837 2457.760539 BFGS: 386 22:20:09 -1342.157602 2632.451310 BFGS: 387 22:20:09 -1346.652773 2171.385899 BFGS: 388 22:20:09 -1348.020713 567.504971 BFGS: 389 22:20:09 -1353.598626 610.286272 BFGS: 390 22:20:09 -1349.007098 1017.511071 BFGS: 391 22:20:09 -1352.247160 976.383271 BFGS: 392 22:20:09 -1353.854306 994.779004 BFGS: 393 22:20:09 -1356.127769 1068.445024 BFGS: 394 22:20:09 -1358.791960 1464.850387 BFGS: 395 22:20:09 -1360.391856 1224.864414 BFGS: 396 22:20:09 -1363.132156 1524.927058 BFGS: 397 22:20:09 -1365.891597 1720.582552 BFGS: 398 22:20:10 -1368.369115 1649.144710 BFGS: 399 22:20:10 -1370.433443 1566.745933 BFGS: 400 22:20:10 -1372.254854 1678.549125 BFGS: 401 22:20:10 -1373.762658 1740.613317 BFGS: 402 22:20:10 -1375.276618 1866.298723 BFGS: 403 22:20:10 -1376.464082 1816.314166 BFGS: 404 22:20:10 -1377.567740 1798.030354 BFGS: 405 22:20:10 -1378.631636 1796.777496 BFGS: 406 22:20:10 -1379.640581 1793.917544 BFGS: 407 22:20:10 -1380.648473 1778.813269 BFGS: 408 22:20:10 -1381.631905 1759.823996 BFGS: 409 22:20:10 -1382.586011 1746.037912 BFGS: 410 22:20:10 -1383.540847 1723.468529 BFGS: 411 22:20:10 -1384.468766 1700.679890 BFGS: 412 22:20:10 -1385.396784 1676.783805 BFGS: 413 22:20:10 -1386.311001 1643.580210 BFGS: 414 22:20:10 -1387.215374 1618.088662 BFGS: 415 22:20:10 -1388.122388 1580.983472 BFGS: 416 22:20:10 -1389.010050 1547.729917 BFGS: 417 22:20:10 -1389.905052 1518.010381 BFGS: 418 22:20:10 -1390.794192 1480.482326 BFGS: 419 22:20:10 -1391.678091 1454.329779 BFGS: 420 22:20:10 -1392.566235 1418.196928 BFGS: 421 22:20:10 -1393.449693 1386.219495 BFGS: 422 22:20:10 -1394.326038 1358.863735 BFGS: 423 22:20:10 -1395.208598 1322.678980 BFGS: 424 22:20:10 -1396.081820 1301.459223 BFGS: 425 22:20:10 -1396.968837 1269.657674 BFGS: 426 22:20:10 -1397.850452 1259.801467 BFGS: 427 22:20:10 -1398.752054 1234.345658 BFGS: 428 22:20:10 -1399.660236 1231.278863 BFGS: 429 22:20:10 -1400.596413 1198.725175 BFGS: 430 22:20:10 -1401.587540 1159.099829 BFGS: 431 22:20:10 -1402.601444 1061.520090 BFGS: 432 22:20:11 -1403.696673 995.680462 BFGS: 433 22:20:11 -1404.793476 834.056786 BFGS: 434 22:20:11 -1405.810645 818.282551 BFGS: 435 22:20:11 -1406.856988 1056.349838 BFGS: 436 22:20:11 -1407.368644 10619.957526 BFGS: 437 22:20:11 -1407.163252 3573.730175 BFGS: 438 22:20:11 -1398.022372 19911.734848 BFGS: 439 22:20:11 -1403.777038 10779.867676 BFGS: 440 22:20:11 -1383.986769 2465.254493 BFGS: 441 22:20:11 -1388.115551 2404.160695 BFGS: 442 22:20:11 -1397.618667 2332.130778 BFGS: 443 22:20:11 -1394.174550 5920.662772 BFGS: 444 22:20:11 -1399.966408 11672.205193 BFGS: 445 22:20:11 -1400.288719 1829.273932 BFGS: 446 22:20:11 -1403.903427 8299.614538 BFGS: 447 22:20:11 -1406.217166 10416.546621 BFGS: 448 22:20:11 -1409.373321 8290.914618 BFGS: 449 22:20:11 -1400.698857 13967.451565 BFGS: 450 22:20:11 -1403.268826 8071.523055 BFGS: 451 22:20:11 -1399.424951 3286.323609 BFGS: 452 22:20:11 -1407.038089 5473.159222 BFGS: 453 22:20:11 -1406.689466 5740.475940 BFGS: 454 22:20:11 -1413.866752 4878.918805 BFGS: 455 22:20:11 -1415.065922 3608.210546 BFGS: 456 22:20:11 -1406.139896 9842.144388 BFGS: 457 22:20:11 -1410.212937 5917.592544 BFGS: 458 22:20:11 -1412.617970 5606.982279 BFGS: 459 22:20:11 -1407.382269 13839.036100 BFGS: 460 22:20:11 -1402.064213 3218.247716 BFGS: 461 22:20:11 -1409.908755 3261.030616 BFGS: 462 22:20:11 -1416.231791 6052.578055 BFGS: 463 22:20:11 -1420.391462 9928.376693 BFGS: 464 22:20:12 -1424.600521 10137.044770 BFGS: 465 22:20:12 -1429.186723 10259.483744 BFGS: 466 22:20:12 -1433.539873 10370.997793 BFGS: 467 22:20:12 -1438.086317 9881.165344 BFGS: 468 22:20:12 -1440.125752 7260.527611 BFGS: 469 22:20:12 -1444.106866 5662.995801 BFGS: 470 22:20:12 -1448.322451 5366.114616 BFGS: 471 22:20:12 -1456.452018 8973.022643 BFGS: 472 22:20:12 -1463.517286 10999.657301 BFGS: 473 22:20:12 -1471.205472 8881.818548 BFGS: 474 22:20:12 -1478.090330 8397.196558 BFGS: 475 22:20:12 -1483.882019 7745.401804 BFGS: 476 22:20:12 -1489.713959 7497.073366 BFGS: 477 22:20:12 -1495.241219 6329.860339 BFGS: 478 22:20:12 -1500.500752 6940.593853 BFGS: 479 22:20:12 -1505.935215 6992.547164 BFGS: 480 22:20:12 -1511.180935 6814.902313 BFGS: 481 22:20:12 -1516.455489 6643.472590 BFGS: 482 22:20:12 -1521.740966 6504.283184 BFGS: 483 22:20:12 -1526.869181 6311.675463 BFGS: 484 22:20:12 -1531.720446 6240.369509 BFGS: 485 22:20:12 -1536.712059 6082.915167 BFGS: 486 22:20:12 -1541.796947 5953.654595 BFGS: 487 22:20:12 -1546.950051 5754.308754 BFGS: 488 22:20:12 -1552.150121 5582.768095 BFGS: 489 22:20:12 -1556.855791 9276.242325 BFGS: 490 22:20:12 -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.