element(s): ['O', 'V'] AFLOW prototype label: A5B2_oP14_59_a2e_e Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6213', '3.1951233', '1.2765858', '0.9879524', '0.10290539', '0.5349343', '0.93167754', '0.013273987', '0.10001259', '0.88278527'] Parameter values for parameter set 1: ['2.8855', '3.9392826', '2.0286605', '0.92348121', '0.57288173', '0.9000734', '0.90527376', '0.33040183', '0.40582437', '0.85945374'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0. 0.9879524 ] [0. 0.85290539 0.5349343 ] [0. 0.68167754 0.01327399] [0. 0.85001259 0.88278527]] spacegroup = 59 cell = [[3.6213, 0, 0], [0, 11.5705, 0], [0, 0, 4.6229]] ========================================= Step Time Energy fmax BFGS: 0 15:53:51 429.433769 960.829325 BFGS: 1 15:53:51 185.552135 410.880353 BFGS: 2 15:53:51 149.987412 402.231041 BFGS: 3 15:53:51 127.862406 389.001035 BFGS: 4 15:53:51 102.176757 364.069875 BFGS: 5 15:53:51 75.500381 335.888681 BFGS: 6 15:53:51 42.870919 294.550443 BFGS: 7 15:53:51 11.389759 249.610720 BFGS: 8 15:53:51 -12.287631 218.042820 BFGS: 9 15:53:51 -32.612993 189.497592 BFGS: 10 15:53:51 -46.638778 170.424782 BFGS: 11 15:53:51 -59.663742 151.834281 BFGS: 12 15:53:51 -70.964212 135.729756 BFGS: 13 15:53:51 -81.607652 120.462452 BFGS: 14 15:53:51 -89.446791 109.376526 BFGS: 15 15:53:51 -95.716993 100.769466 BFGS: 16 15:53:51 -100.999069 93.831803 BFGS: 17 15:53:51 -105.646516 88.052378 BFGS: 18 15:53:51 -109.864255 83.120830 BFGS: 19 15:53:51 -113.791614 78.824337 BFGS: 20 15:53:51 -117.524955 75.014083 BFGS: 21 15:53:51 -121.134371 71.579360 BFGS: 22 15:53:52 -124.668829 68.449063 BFGS: 23 15:53:52 -128.165117 65.547677 BFGS: 24 15:53:52 -131.656434 62.833430 BFGS: 25 15:53:52 -135.276773 59.206931 BFGS: 26 15:53:52 -138.635992 54.874353 BFGS: 27 15:53:52 -141.619691 50.831704 BFGS: 28 15:53:52 -144.356905 47.270547 BFGS: 29 15:53:52 -146.849686 44.119087 BFGS: 30 15:53:52 -149.136021 41.349125 BFGS: 31 15:53:52 -151.244485 38.899428 BFGS: 32 15:53:52 -153.200238 36.730909 BFGS: 33 15:53:52 -155.023587 34.797876 BFGS: 34 15:53:52 -156.729474 33.061807 BFGS: 35 15:53:53 -158.339887 31.487921 BFGS: 36 15:53:53 -159.863865 30.057018 BFGS: 37 15:53:53 -161.318612 28.749325 BFGS: 38 15:53:53 -162.715366 27.537735 BFGS: 39 15:53:53 -164.066466 26.407110 BFGS: 40 15:53:53 -165.376877 25.345361 BFGS: 41 15:53:53 -166.651569 24.343470 BFGS: 42 15:53:53 -167.895867 23.391034 BFGS: 43 15:53:53 -169.159286 22.486427 BFGS: 44 15:53:53 -170.434953 21.623422 BFGS: 45 15:53:53 -171.713448 20.799504 BFGS: 46 15:53:53 -172.963429 20.013424 BFGS: 47 15:53:54 -174.200398 19.261247 BFGS: 48 15:53:54 -175.425826 18.540530 BFGS: 49 15:53:54 -176.647661 17.856823 BFGS: 50 15:53:54 -177.866654 17.193258 BFGS: 51 15:53:54 -179.118950 17.065073 BFGS: 52 15:53:54 -180.388802 17.295784 BFGS: 53 15:53:54 -181.674625 17.530818 BFGS: 54 15:53:54 -182.975296 17.747680 BFGS: 55 15:53:54 -184.267267 17.956758 BFGS: 56 15:53:54 -185.574913 18.152394 BFGS: 57 15:53:55 -186.832334 18.351353 BFGS: 58 15:53:55 -188.233482 18.533463 BFGS: 59 15:53:55 -189.530500 18.687189 BFGS: 60 15:53:55 -190.775375 18.833528 BFGS: 61 15:53:55 -191.986551 18.941989 BFGS: 62 15:53:55 -193.167777 19.021767 BFGS: 63 15:53:55 -194.324623 19.122607 BFGS: 64 15:53:55 -195.469033 19.488951 BFGS: 65 15:53:55 -196.613282 19.836595 BFGS: 66 15:53:55 -197.766490 20.164522 BFGS: 67 15:53:55 -198.972645 20.478033 BFGS: 68 15:53:55 -200.259499 20.792858 BFGS: 69 15:53:55 -201.636287 21.085649 BFGS: 70 15:53:55 -203.132497 21.370153 BFGS: 71 15:53:55 -204.760433 21.661101 BFGS: 72 15:53:55 -206.533686 21.924934 BFGS: 73 15:53:55 -208.454182 22.176360 BFGS: 74 15:53:55 -210.080906 22.351949 BFGS: 75 15:53:55 -211.589506 22.492994 BFGS: 76 15:53:55 -213.026919 22.603629 BFGS: 77 15:53:55 -214.453748 22.681748 BFGS: 78 15:53:55 -215.886059 22.736778 BFGS: 79 15:53:56 -217.374906 22.759739 BFGS: 80 15:53:56 -218.902629 22.746693 BFGS: 81 15:53:56 -220.600418 22.680048 BFGS: 82 15:53:56 -222.442100 22.530563 BFGS: 83 15:53:56 -224.420835 22.254621 BFGS: 84 15:53:56 -226.406892 21.821926 BFGS: 85 15:53:56 -228.350554 21.188650 BFGS: 86 15:53:57 -230.102417 20.363470 BFGS: 87 15:53:57 -231.590749 19.386552 BFGS: 88 15:53:57 -232.802481 18.301525 BFGS: 89 15:53:57 -233.784748 17.106074 BFGS: 90 15:53:57 -234.497320 16.796578 BFGS: 91 15:53:57 -235.235406 17.909102 BFGS: 92 15:53:57 -235.439145 17.180963 BFGS: 93 15:53:58 -236.054241 17.053690 BFGS: 94 15:53:58 -236.665719 16.401028 BFGS: 95 15:53:58 -237.245279 15.659045 BFGS: 96 15:53:58 -237.796685 14.802272 BFGS: 97 15:53:58 -238.324589 13.928204 BFGS: 98 15:53:58 -238.843077 13.834680 BFGS: 99 15:53:58 -239.373498 14.198556 BFGS: 100 15:53:59 -239.931713 15.165665 BFGS: 101 15:53:59 -240.517777 16.363557 BFGS: 102 15:53:59 -241.122577 17.531779 BFGS: 103 15:53:59 -241.701523 18.627800 BFGS: 104 15:53:59 -242.251180 19.624230 BFGS: 105 15:53:59 -242.839408 20.407705 BFGS: 106 15:53:59 -243.631372 20.776706 BFGS: 107 15:53:59 -244.733780 20.579958 BFGS: 108 15:54:00 -246.119588 19.840654 BFGS: 109 15:54:00 -247.389563 18.893976 BFGS: 110 15:54:00 -248.532868 17.817146 BFGS: 111 15:54:00 -249.603535 16.603848 BFGS: 112 15:54:00 -250.615116 15.260696 BFGS: 113 15:54:01 -251.576961 13.755798 BFGS: 114 15:54:01 -252.492135 12.104032 BFGS: 115 15:54:01 -253.371743 11.253887 BFGS: 116 15:54:01 -254.211870 10.508478 BFGS: 117 15:54:01 -255.034533 9.689989 BFGS: 118 15:54:01 -255.834480 8.898384 BFGS: 119 15:54:02 -256.652751 8.095477 BFGS: 120 15:54:02 -257.446742 8.746107 BFGS: 121 15:54:02 -258.285664 9.897434 BFGS: 122 15:54:02 -259.038237 10.900893 BFGS: 123 15:54:03 -259.661394 11.053711 BFGS: 124 15:54:03 -260.281586 10.944586 BFGS: 125 15:54:03 -260.912780 8.568348 BFGS: 126 15:54:03 -261.427149 5.643285 BFGS: 127 15:54:03 -261.801701 5.949374 BFGS: 128 15:54:04 -262.053249 6.346526 BFGS: 129 15:54:04 -262.195707 7.050169 BFGS: 130 15:54:04 -262.300851 7.672138 BFGS: 131 15:54:04 -262.407283 8.186659 BFGS: 132 15:54:04 -262.495457 8.452954 BFGS: 133 15:54:04 -262.547931 8.501560 BFGS: 134 15:54:04 -262.568894 8.462668 BFGS: 135 15:54:05 -262.579856 8.409393 BFGS: 136 15:54:05 -262.582281 8.407836 BFGS: 137 15:54:05 -262.603642 9.235055 BFGS: 138 15:54:05 -262.625516 10.021028 BFGS: 139 15:54:05 -262.661549 10.874609 BFGS: 140 15:54:05 -262.714724 11.418537 BFGS: 141 15:54:06 -262.823856 11.732920 BFGS: 142 15:54:06 -263.066937 11.737812 BFGS: 143 15:54:06 -263.535050 11.434804 BFGS: 144 15:54:06 -264.078083 11.099388 BFGS: 145 15:54:06 -264.699663 10.897853 BFGS: 146 15:54:07 -265.406190 10.547732 BFGS: 147 15:54:07 -266.212668 9.904572 BFGS: 148 15:54:07 -267.154318 10.358705 BFGS: 149 15:54:07 -268.069466 10.989566 BFGS: 150 15:54:07 -268.969064 11.260338 BFGS: 151 15:54:07 -269.918784 11.162463 BFGS: 152 15:54:07 -270.846264 11.028623 BFGS: 153 15:54:08 -271.818720 10.613920 BFGS: 154 15:54:08 -272.729830 10.473884 BFGS: 155 15:54:08 -273.678612 10.810110 BFGS: 156 15:54:08 -274.559680 10.958346 BFGS: 157 15:54:08 -275.483414 11.187968 BFGS: 158 15:54:09 -276.307184 11.171978 BFGS: 159 15:54:09 -277.170384 11.317107 BFGS: 160 15:54:09 -277.897686 11.187924 BFGS: 161 15:54:09 -278.660511 11.198304 BFGS: 162 15:54:09 -279.343039 11.038444 BFGS: 163 15:54:09 -280.035341 10.933414 BFGS: 164 15:54:10 -280.686841 10.757830 BFGS: 165 15:54:10 -281.341710 10.592278 BFGS: 166 15:54:10 -281.967055 10.389380 BFGS: 167 15:54:10 -282.593025 10.262358 BFGS: 168 15:54:10 -283.196004 10.879344 BFGS: 169 15:54:10 -283.797760 11.527384 BFGS: 170 15:54:10 -284.383606 12.145714 BFGS: 171 15:54:11 -284.964151 12.786705 BFGS: 172 15:54:11 -285.529438 13.405727 BFGS: 173 15:54:11 -286.085870 14.043323 BFGS: 174 15:54:11 -286.625046 14.665949 BFGS: 175 15:54:11 -287.146874 15.312229 BFGS: 176 15:54:11 -287.640043 15.934436 BFGS: 177 15:54:11 -288.125720 16.597861 BFGS: 178 15:54:11 -288.590557 17.235592 BFGS: 179 15:54:12 -289.036632 17.898084 BFGS: 180 15:54:12 -289.471073 18.544995 BFGS: 181 15:54:12 -289.892184 19.193622 BFGS: 182 15:54:12 -291.039063 19.428768 BFGS: 183 15:54:12 -291.972606 19.750016 BFGS: 184 15:54:12 -292.936272 20.044047 BFGS: 185 15:54:13 -293.966965 20.288555 BFGS: 186 15:54:13 -295.107061 20.427803 BFGS: 187 15:54:13 -296.446678 20.356508 BFGS: 188 15:54:13 -298.192832 19.823274 BFGS: 189 15:54:13 -300.632531 18.439764 BFGS: 190 15:54:14 -303.366743 16.354480 BFGS: 191 15:54:14 -306.019760 13.849331 BFGS: 192 15:54:14 -308.814122 10.690118 BFGS: 193 15:54:14 -310.791060 8.101037 BFGS: 194 15:54:15 -312.169734 7.603562 BFGS: 195 15:54:15 -313.178572 7.248870 BFGS: 196 15:54:15 -313.958517 6.787052 BFGS: 197 15:54:15 -314.589131 6.209994 BFGS: 198 15:54:15 -315.116466 5.588061 BFGS: 199 15:54:15 -315.564855 4.868091 BFGS: 200 15:54:16 -315.952832 4.103157 BFGS: 201 15:54:16 -316.289174 3.426974 BFGS: 202 15:54:16 -316.581873 3.281580 BFGS: 203 15:54:16 -316.834053 3.142796 BFGS: 204 15:54:17 -317.049496 3.063409 BFGS: 205 15:54:17 -317.230098 2.964781 BFGS: 206 15:54:17 -317.379741 3.179322 BFGS: 207 15:54:17 -317.497949 3.026526 BFGS: 208 15:54:17 -317.585688 3.601190 BFGS: 209 15:54:17 -317.653173 3.625442 BFGS: 210 15:54:18 -317.703672 4.116728 BFGS: 211 15:54:18 -317.742062 4.544923 BFGS: 212 15:54:18 -317.766397 4.763309 BFGS: 213 15:54:18 -317.779593 4.797276 BFGS: 214 15:54:19 -317.785547 4.910464 BFGS: 215 15:54:19 -317.788022 5.070071 BFGS: 216 15:54:19 -317.788481 5.071577 BFGS: 217 15:54:19 -317.788661 5.060250 BFGS: 218 15:54:20 -317.788738 5.053854 BFGS: 219 15:54:20 -317.788780 5.048759 BFGS: 220 15:54:20 -317.788794 5.047410 BFGS: 221 15:54:20 -317.788810 5.045609 BFGS: 222 15:54:20 -317.788819 5.045200 BFGS: 223 15:54:20 -317.788874 5.043759 BFGS: 224 15:54:20 -317.788985 5.042612 BFGS: 225 15:54:21 -317.789307 5.040726 BFGS: 226 15:54:21 -317.790116 5.039007 BFGS: 227 15:54:21 -317.792263 5.037478 BFGS: 228 15:54:21 -317.797830 5.038349 BFGS: 229 15:54:21 -317.812350 5.045400 BFGS: 230 15:54:22 -317.849832 5.068338 BFGS: 231 15:54:22 -317.945155 5.126663 BFGS: 232 15:54:22 -318.117624 5.229343 BFGS: 233 15:54:22 -318.287232 5.319150 BFGS: 234 15:54:22 -318.465962 5.406784 BFGS: 235 15:54:22 -318.643837 5.511151 BFGS: 236 15:54:22 -318.814519 5.621199 BFGS: 237 15:54:22 -318.977992 5.743180 BFGS: 238 15:54:22 -319.138163 5.875412 BFGS: 239 15:54:23 -319.292465 6.016869 BFGS: 240 15:54:23 -319.436939 6.166261 BFGS: 241 15:54:23 -319.577625 6.327382 BFGS: 242 15:54:23 -319.713317 6.491751 BFGS: 243 15:54:23 -319.845106 6.662199 BFGS: 244 15:54:23 -319.974287 6.833155 BFGS: 245 15:54:23 -320.101682 7.007601 BFGS: 246 15:54:23 -320.228078 7.182100 BFGS: 247 15:54:23 -320.351298 7.361033 BFGS: 248 15:54:23 -320.471901 7.544498 BFGS: 249 15:54:23 -320.605111 7.710459 BFGS: 250 15:54:23 -320.731190 7.889987 BFGS: 251 15:54:23 -320.853860 8.067617 BFGS: 252 15:54:23 -320.975470 8.244956 BFGS: 253 15:54:23 -321.093558 8.422806 BFGS: 254 15:54:23 -321.213414 8.596827 BFGS: 255 15:54:23 -321.335626 8.763353 BFGS: 256 15:54:23 -321.456656 8.932445 BFGS: 257 15:54:23 -321.577141 9.105713 BFGS: 258 15:54:23 -321.698173 9.268719 BFGS: 259 15:54:24 -321.818653 9.432967 BFGS: 260 15:54:24 -321.948598 9.591445 BFGS: 261 15:54:24 -322.081908 9.742645 BFGS: 262 15:54:24 -322.224799 9.888538 BFGS: 263 15:54:24 -322.371442 10.033527 BFGS: 264 15:54:24 -322.521171 10.166953 BFGS: 265 15:54:25 -322.673806 10.293038 BFGS: 266 15:54:25 -322.824873 10.422547 BFGS: 267 15:54:25 -322.975471 10.531930 BFGS: 268 15:54:25 -323.121910 10.631994 BFGS: 269 15:54:26 -323.256462 11.351780 BFGS: 270 15:54:26 -323.362038 12.740751 BFGS: 271 15:54:26 -323.421876 13.816231 BFGS: 272 15:54:26 -323.452084 14.352840 BFGS: 273 15:54:27 -323.478595 14.829837 BFGS: 274 15:54:27 -323.495048 15.012669 BFGS: 275 15:54:27 -323.512627 14.945783 BFGS: 276 15:54:27 -323.522112 14.795905 BFGS: 277 15:54:27 -323.527938 14.597484 BFGS: 278 15:54:28 -323.532011 14.496919 BFGS: 279 15:54:28 -323.535540 14.456745 BFGS: 280 15:54:28 -323.539397 14.479253 BFGS: 281 15:54:28 -323.542382 14.534038 BFGS: 282 15:54:28 -323.544119 14.607444 BFGS: 283 15:54:28 -323.544900 14.612784 BFGS: 284 15:54:28 -323.545453 14.599266 BFGS: 285 15:54:28 -323.545731 14.585075 BFGS: 286 15:54:29 -323.546090 14.558184 BFGS: 287 15:54:29 -323.546266 14.551487 BFGS: 288 15:54:29 -323.546374 14.553428 BFGS: 289 15:54:29 -323.546417 14.560861 BFGS: 290 15:54:29 -323.546436 14.568811 BFGS: 291 15:54:29 -323.546440 14.571705 BFGS: 292 15:54:30 -323.546457 14.581547 BFGS: 293 15:54:30 -323.546478 14.589523 BFGS: 294 15:54:30 -323.546556 14.608182 BFGS: 295 15:54:30 -323.546738 14.635573 BFGS: 296 15:54:30 -323.547238 14.681586 BFGS: 297 15:54:30 -323.548522 14.754822 BFGS: 298 15:54:30 -323.551905 14.872184 BFGS: 299 15:54:31 -323.560722 15.057939 BFGS: 300 15:54:31 -323.583981 15.395948 BFGS: 301 15:54:31 -323.637344 15.788950 BFGS: 302 15:54:31 -323.781099 16.325715 BFGS: 303 15:54:31 -323.997590 16.711660 BFGS: 304 15:54:31 -324.280385 16.932586 BFGS: 305 15:54:32 -324.691063 16.991594 BFGS: 306 15:54:32 -325.245194 16.851958 BFGS: 307 15:54:32 -325.910656 16.528239 BFGS: 308 15:54:32 -326.763946 15.883892 BFGS: 309 15:54:32 -327.835217 14.815864 BFGS: 310 15:54:33 -328.962362 13.385061 BFGS: 311 15:54:33 -330.066336 11.763171 BFGS: 312 15:54:33 -331.140648 9.869982 BFGS: 313 15:54:33 -332.257580 7.894761 BFGS: 314 15:54:33 -332.820157 6.377500 BFGS: 315 15:54:33 -333.543144 5.052019 BFGS: 316 15:54:34 -334.149513 3.753251 BFGS: 317 15:54:34 -334.530675 1.990001 BFGS: 318 15:54:34 -334.690401 1.274815 BFGS: 319 15:54:34 -334.709716 1.786244 BFGS: 320 15:54:34 -334.742697 1.100724 BFGS: 321 15:54:34 -334.763404 0.666731 BFGS: 322 15:54:35 -334.775663 0.784455 BFGS: 323 15:54:35 -334.785501 0.525609 BFGS: 324 15:54:35 -334.796736 0.341840 BFGS: 325 15:54:35 -334.802538 0.281911 BFGS: 326 15:54:35 -334.804528 0.191946 BFGS: 327 15:54:35 -334.804895 0.024675 BFGS: 328 15:54:35 -334.804946 0.014462 BFGS: 329 15:54:35 -334.804954 0.004297 BFGS: 330 15:54:36 -334.804954 0.001758 BFGS: 331 15:54:36 -334.804955 0.000396 BFGS: 332 15:54:36 -334.804955 0.000205 BFGS: 333 15:54:36 -334.804955 0.000035 BFGS: 334 15:54:36 -334.804955 0.000003 BFGS: 335 15:54:36 -334.804955 0.000000 BFGS: 336 15:54:36 -334.804955 0.000000 Minimization converged after 336 steps. Maximum force component: 5.8836927250948594e-09 eV/Angstrom Maximum stress component: 1.081782894520796e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 7.50375762e-01 2.50000000e-01] [0.00000000e+00 2.49624238e-01 2.50000000e-01] [5.00000000e-01 2.50375762e-01 7.50000000e-01] [5.00000000e-01 7.49624238e-01 7.50000000e-01] [1.06220799e-32 7.16964881e-01 7.50000000e-01] [0.00000000e+00 2.83035119e-01 7.50000000e-01] [5.00000000e-01 2.16964881e-01 2.50000000e-01] [5.00000000e-01 7.83035119e-01 2.50000000e-01] [3.42546490e-32 8.76856360e-01 7.50000000e-01] [0.00000000e+00 1.23143640e-01 7.50000000e-01] [5.00000000e-01 3.76856360e-01 2.50000000e-01] [5.00000000e-01 6.23143640e-01 2.50000000e-01]] cellpar = Cell([2.6849468046307337, 13.035602623766929, 2.7159725169997384]) forces = [[ 0.00000000e+00 0.00000000e+00 4.41184949e-09] [ 0.00000000e+00 0.00000000e+00 -4.41184949e-09] [-2.64756196e-31 1.92394303e-09 1.14788154e-09] [-2.64756196e-31 -1.92394303e-09 1.14788154e-09] [-2.64756196e-31 1.92394303e-09 -1.14788154e-09] [ 6.61890490e-32 -1.92394303e-09 -1.14788154e-09] [ 0.00000000e+00 -4.54860031e-09 -5.81967966e-09] [-3.30945245e-32 4.54860031e-09 -5.81967966e-09] [ 0.00000000e+00 -4.54860031e-09 5.81967966e-09] [ 9.10099423e-32 4.54860031e-09 5.81967966e-09] [ 1.65472622e-31 2.39650553e-09 -5.88369273e-09] [-1.32378098e-31 -2.39650553e-09 -5.88369273e-09] [-1.32378098e-31 2.39650553e-09 5.88369273e-09] [ 0.00000000e+00 -2.39650553e-09 5.88369273e-09]] stress = [-7.64288394e-10 -1.08178289e-09 3.25864090e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -23.914639612919853 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'V'] representative atom coordinates = [[0. 0. 0.92348121] [0. 0.32288173 0.9000734 ] [0. 0.65527376 0.33040183] [0. 0.15582437 0.85945374]] spacegroup = 59 cell = [[2.8855, 0, 0], [0, 11.3668, 0], [0, 0, 5.8537]] ========================================= Step Time Energy fmax BFGS: 0 15:54:38 76.568349 183.596421 BFGS: 1 15:54:38 15.759616 118.209949 BFGS: 2 15:54:38 -10.114263 114.563770 BFGS: 3 15:54:38 -25.058424 117.989325 BFGS: 4 15:54:38 -49.971311 96.144457 BFGS: 5 15:54:38 -68.241022 84.531264 BFGS: 6 15:54:38 -78.615904 75.325898 BFGS: 7 15:54:38 -86.845882 67.840022 BFGS: 8 15:54:38 -94.092985 60.768837 BFGS: 9 15:54:38 -100.798362 53.973666 BFGS: 10 15:54:38 -107.105129 47.482790 BFGS: 11 15:54:38 -113.068125 41.347962 BFGS: 12 15:54:38 -118.695363 35.608543 BFGS: 13 15:54:38 -123.970500 30.288301 BFGS: 14 15:54:38 -128.867495 25.402183 BFGS: 15 15:54:38 -133.363255 20.965461 BFGS: 16 15:54:38 -137.449766 17.001371 BFGS: 17 15:54:39 -140.965860 13.717102 BFGS: 18 15:54:39 -143.553318 11.670603 BFGS: 19 15:54:39 -145.592415 10.295657 BFGS: 20 15:54:39 -147.298278 9.232464 BFGS: 21 15:54:39 -148.798618 8.396606 BFGS: 22 15:54:39 -150.173429 7.722912 BFGS: 23 15:54:39 -151.476240 7.171623 BFGS: 24 15:54:39 -152.747089 6.835643 BFGS: 25 15:54:39 -154.005640 6.824212 BFGS: 26 15:54:39 -155.287927 7.089459 BFGS: 27 15:54:39 -156.622336 7.904230 BFGS: 28 15:54:39 -158.048219 8.712963 BFGS: 29 15:54:39 -159.612274 9.531184 BFGS: 30 15:54:39 -161.364546 10.325584 BFGS: 31 15:54:39 -163.315322 11.026218 BFGS: 32 15:54:39 -165.321815 11.412460 BFGS: 33 15:54:39 -166.996941 11.258305 BFGS: 34 15:54:39 -168.168835 10.915861 BFGS: 35 15:54:40 -169.132960 10.828727 BFGS: 36 15:54:40 -170.064706 10.928624 BFGS: 37 15:54:40 -170.995607 11.081078 BFGS: 38 15:54:40 -171.931599 11.245208 BFGS: 39 15:54:40 -172.872629 11.396189 BFGS: 40 15:54:40 -173.805566 11.488200 BFGS: 41 15:54:40 -174.936884 12.134969 BFGS: 42 15:54:40 -176.070258 12.745863 BFGS: 43 15:54:40 -177.207505 13.331676 BFGS: 44 15:54:40 -178.350761 13.895539 BFGS: 45 15:54:40 -179.502366 14.442623 BFGS: 46 15:54:40 -180.665306 14.975977 BFGS: 47 15:54:40 -181.842523 15.487363 BFGS: 48 15:54:40 -183.036852 15.995648 BFGS: 49 15:54:41 -184.247872 16.477364 BFGS: 50 15:54:41 -185.479155 16.948838 BFGS: 51 15:54:41 -186.733567 17.411902 BFGS: 52 15:54:41 -188.014806 17.878049 BFGS: 53 15:54:41 -189.325974 18.330528 BFGS: 54 15:54:41 -190.670288 18.781324 BFGS: 55 15:54:41 -192.052763 19.231590 BFGS: 56 15:54:41 -193.477154 19.693686 BFGS: 57 15:54:41 -194.948579 20.150273 BFGS: 58 15:54:41 -196.473132 20.613793 BFGS: 59 15:54:42 -198.057047 21.086663 BFGS: 60 15:54:42 -199.708727 21.581063 BFGS: 61 15:54:42 -201.437751 22.078668 BFGS: 62 15:54:42 -203.253893 22.597753 BFGS: 63 15:54:42 -205.168702 23.137494 BFGS: 64 15:54:42 -207.191974 23.668762 BFGS: 65 15:54:42 -209.333249 24.196892 BFGS: 66 15:54:43 -211.590872 24.680541 BFGS: 67 15:54:43 -213.944481 25.055294 BFGS: 68 15:54:43 -216.338650 25.241045 BFGS: 69 15:54:43 -218.680102 25.088394 BFGS: 70 15:54:43 -220.859185 24.510582 BFGS: 71 15:54:43 -222.833050 23.573249 BFGS: 72 15:54:43 -224.692188 22.494872 BFGS: 73 15:54:43 -226.350343 21.641978 BFGS: 74 15:54:44 -227.861971 21.040110 BFGS: 75 15:54:44 -229.314591 20.621884 BFGS: 76 15:54:44 -230.739570 20.214474 BFGS: 77 15:54:44 -232.148610 19.848125 BFGS: 78 15:54:44 -233.548150 19.516940 BFGS: 79 15:54:44 -234.942767 19.190208 BFGS: 80 15:54:44 -236.335443 18.873734 BFGS: 81 15:54:44 -237.728373 18.547731 BFGS: 82 15:54:45 -239.124727 18.971386 BFGS: 83 15:54:45 -240.521746 19.919557 BFGS: 84 15:54:45 -241.920929 20.828361 BFGS: 85 15:54:45 -243.321745 21.695142 BFGS: 86 15:54:45 -244.722599 22.516083 BFGS: 87 15:54:45 -246.123081 23.291687 BFGS: 88 15:54:45 -247.524467 24.013602 BFGS: 89 15:54:45 -248.925616 24.675158 BFGS: 90 15:54:45 -250.324780 25.269634 BFGS: 91 15:54:46 -251.720923 25.796472 BFGS: 92 15:54:46 -253.104005 26.242506 BFGS: 93 15:54:46 -254.473810 26.591798 BFGS: 94 15:54:46 -255.821755 26.840220 BFGS: 95 15:54:46 -257.141109 27.298130 BFGS: 96 15:54:46 -258.417842 28.243468 BFGS: 97 15:54:46 -259.644621 29.213151 BFGS: 98 15:54:46 -260.809116 30.200217 BFGS: 99 15:54:46 -261.901534 31.193564 BFGS: 100 15:54:46 -262.918072 32.190196 BFGS: 101 15:54:47 -263.855664 33.184000 BFGS: 102 15:54:47 -264.722334 34.166047 BFGS: 103 15:54:47 -265.520831 35.151630 BFGS: 104 15:54:47 -266.269443 36.148054 BFGS: 105 15:54:47 -266.976756 37.153134 BFGS: 106 15:54:47 -267.655242 38.174856 BFGS: 107 15:54:47 -268.315290 39.211185 BFGS: 108 15:54:47 -268.964189 40.283931 BFGS: 109 15:54:47 -269.605155 41.390631 BFGS: 110 15:54:47 -270.245104 42.528503 BFGS: 111 15:54:48 -270.884813 43.705018 BFGS: 112 15:54:48 -271.524930 44.910786 BFGS: 113 15:54:48 -272.167797 46.146277 BFGS: 114 15:54:48 -272.809869 47.399061 BFGS: 115 15:54:48 -273.453543 48.659853 BFGS: 116 15:54:48 -274.099213 49.908537 BFGS: 117 15:54:48 -274.745025 51.129309 BFGS: 118 15:54:48 -275.392132 52.277437 BFGS: 119 15:54:49 -276.041521 53.317413 BFGS: 120 15:54:49 -276.702322 54.209164 BFGS: 121 15:54:49 -277.381555 54.886703 BFGS: 122 15:54:49 -278.097088 55.287227 BFGS: 123 15:54:49 -278.883334 55.345500 BFGS: 124 15:54:49 -279.789383 54.997890 BFGS: 125 15:54:49 -280.882905 54.178211 BFGS: 126 15:54:50 -282.265844 52.780148 BFGS: 127 15:54:50 -283.910931 50.792273 BFGS: 128 15:54:50 -285.271975 48.919960 BFGS: 129 15:54:50 -286.464283 47.019945 BFGS: 130 15:54:50 -287.528734 45.014050 BFGS: 131 15:54:50 -288.493843 42.775396 BFGS: 132 15:54:50 -289.387806 40.174855 BFGS: 133 15:54:51 -290.305072 36.730290 BFGS: 134 15:54:51 -291.126963 33.944823 BFGS: 135 15:54:51 -292.353666 33.527218 BFGS: 136 15:54:51 -293.529851 32.353537 BFGS: 137 15:54:51 -294.742940 30.966211 BFGS: 138 15:54:51 -296.055023 29.480486 BFGS: 139 15:54:51 -297.526866 28.014259 BFGS: 140 15:54:51 -299.217356 26.587801 BFGS: 141 15:54:51 -301.180624 25.232431 BFGS: 142 15:54:51 -303.438142 23.895051 BFGS: 143 15:54:51 -305.833742 22.470190 BFGS: 144 15:54:52 -307.906695 20.915817 BFGS: 145 15:54:52 -309.724894 19.751084 BFGS: 146 15:54:52 -311.275423 19.405316 BFGS: 147 15:54:52 -312.458726 18.573730 BFGS: 148 15:54:52 -313.306859 17.373645 BFGS: 149 15:54:52 -313.994433 15.949824 BFGS: 150 15:54:52 -314.600049 14.410882 BFGS: 151 15:54:52 -315.159651 13.370738 BFGS: 152 15:54:53 -315.691845 12.710631 BFGS: 153 15:54:53 -316.209079 11.865291 BFGS: 154 15:54:53 -316.713159 10.846195 BFGS: 155 15:54:53 -317.183285 9.703191 BFGS: 156 15:54:53 -317.615465 8.449156 BFGS: 157 15:54:53 -318.015137 7.096759 BFGS: 158 15:54:53 -318.391747 5.551514 BFGS: 159 15:54:53 -318.738275 3.923365 BFGS: 160 15:54:53 -319.026734 3.694703 BFGS: 161 15:54:54 -319.256796 4.279219 BFGS: 162 15:54:54 -319.437134 4.797504 BFGS: 163 15:54:54 -319.593892 5.109345 BFGS: 164 15:54:54 -319.723788 5.220038 BFGS: 165 15:54:54 -319.832153 5.152919 BFGS: 166 15:54:54 -319.916469 4.913791 BFGS: 167 15:54:54 -319.974299 4.458726 BFGS: 168 15:54:54 -319.999647 3.723492 BFGS: 169 15:54:54 -320.006212 3.416603 BFGS: 170 15:54:55 -320.011203 2.926850 BFGS: 171 15:54:55 -320.012482 2.998644 BFGS: 172 15:54:55 -320.014000 3.073850 BFGS: 173 15:54:55 -320.016717 3.216282 BFGS: 174 15:54:55 -320.018212 3.231893 BFGS: 175 15:54:55 -320.021247 3.166047 BFGS: 176 15:54:55 -320.023947 3.006254 BFGS: 177 15:54:55 -320.025974 2.759286 BFGS: 178 15:54:55 -320.026572 2.678664 BFGS: 179 15:54:56 -320.026802 2.647823 BFGS: 180 15:54:56 -320.026899 2.636115 BFGS: 181 15:54:56 -320.026942 2.627419 BFGS: 182 15:54:56 -320.026956 2.622221 BFGS: 183 15:54:56 -320.026975 2.609339 BFGS: 184 15:54:56 -320.026982 2.603345 BFGS: 185 15:54:56 -320.027005 2.587562 BFGS: 186 15:54:57 -320.027041 2.571756 BFGS: 187 15:54:57 -320.027141 2.542641 BFGS: 188 15:54:57 -320.027384 2.496918 BFGS: 189 15:54:57 -320.028029 2.416087 BFGS: 190 15:54:57 -320.029673 2.273362 BFGS: 191 15:54:57 -320.033831 2.250671 BFGS: 192 15:54:57 -320.043727 2.210568 BFGS: 193 15:54:58 -320.064813 1.961395 BFGS: 194 15:54:58 -320.100822 1.545459 BFGS: 195 15:54:58 -320.132593 1.123608 BFGS: 196 15:54:58 -320.150221 0.347117 BFGS: 197 15:54:58 -320.151963 0.079759 BFGS: 198 15:54:58 -320.152070 0.038263 BFGS: 199 15:54:58 -320.152122 0.030356 BFGS: 200 15:54:59 -320.152148 0.020830 BFGS: 201 15:54:59 -320.152155 0.005987 BFGS: 202 15:54:59 -320.152156 0.000965 BFGS: 203 15:54:59 -320.152156 0.000102 BFGS: 204 15:54:59 -320.152156 0.000044 BFGS: 205 15:54:59 -320.152156 0.000005 BFGS: 206 15:54:59 -320.152156 0.000001 BFGS: 207 15:54:59 -320.152156 0.000000 BFGS: 208 15:54:59 -320.152156 0.000000 BFGS: 209 15:54:59 -320.152156 0.000000 Minimization converged after 209 steps. Maximum force component: 3.129616439265237e-09 eV/Angstrom Maximum stress component: 2.913500381940975e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [2.08500302e-32 4.22439311e-01 9.04717453e-01] [0.00000000e+00 5.77560689e-01 9.04717453e-01] [5.00000000e-01 9.22439311e-01 9.52825472e-02] [5.00000000e-01 7.75606893e-02 9.52825472e-02] [0.00000000e+00 5.77560689e-01 5.95282547e-01] [8.90172533e-33 4.22439311e-01 5.95282547e-01] [5.00000000e-01 7.75606893e-02 4.04717453e-01] [5.00000000e-01 9.22439311e-01 4.04717453e-01] [8.27244210e-33 1.66432545e-01 7.50000000e-01] [0.00000000e+00 8.33567455e-01 7.50000000e-01] [5.00000000e-01 6.66432545e-01 2.50000000e-01] [5.00000000e-01 3.33567455e-01 2.50000000e-01]] cellpar = Cell([2.783152748484734, 8.168259704659953, 4.091312460565538]) forces = [[ 0.00000000e+00 0.00000000e+00 9.16277282e-11] [ 0.00000000e+00 0.00000000e+00 -9.16277282e-11] [ 0.00000000e+00 9.37481552e-10 -1.02461110e-09] [ 0.00000000e+00 -9.37481552e-10 -1.02461110e-09] [ 0.00000000e+00 9.37481552e-10 1.02461110e-09] [ 0.00000000e+00 -9.37481552e-10 1.02461110e-09] [ 1.09776020e-30 -3.00866437e-09 3.12961644e-09] [-5.48880099e-31 3.00866437e-09 3.12961644e-09] [ 0.00000000e+00 -3.00866437e-09 -3.12961644e-09] [ 0.00000000e+00 3.00866437e-09 -3.12961644e-09] [ 0.00000000e+00 2.28279048e-09 1.31234738e-09] [ 0.00000000e+00 -2.28279048e-09 1.31234738e-09] [ 0.00000000e+00 2.28279048e-09 -1.31234738e-09] [ 0.00000000e+00 -2.28279048e-09 -1.31234738e-09]] stress = [-2.91350038e-10 1.60279133e-10 3.37190872e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -22.868011119522453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B2_oP14_59_a2e_e, while relaxed is A5B2_oI14_71_aef_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B2_oP14_59_a2e_e, while relaxed is A5B2_oI14_71_am_f. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.