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 18:13:28 429.433769 960.8293 BFGS: 1 18:13:28 185.552135 410.8804 BFGS: 2 18:13:28 149.987412 402.2310 BFGS: 3 18:13:28 127.862406 389.0010 BFGS: 4 18:13:28 102.176757 364.0699 BFGS: 5 18:13:28 75.500381 335.8887 BFGS: 6 18:13:28 42.870919 294.5504 BFGS: 7 18:13:28 11.389759 249.6107 BFGS: 8 18:13:28 -12.287631 218.0428 BFGS: 9 18:13:28 -32.612993 189.4976 BFGS: 10 18:13:29 -46.638778 170.4248 BFGS: 11 18:13:29 -59.663742 151.8343 BFGS: 12 18:13:29 -70.964212 135.7298 BFGS: 13 18:13:29 -81.607652 120.4625 BFGS: 14 18:13:29 -89.446791 109.3765 BFGS: 15 18:13:29 -95.716993 100.7695 BFGS: 16 18:13:29 -100.999069 93.8318 BFGS: 17 18:13:29 -105.646516 88.0524 BFGS: 18 18:13:29 -109.864255 83.1208 BFGS: 19 18:13:29 -113.791614 78.8243 BFGS: 20 18:13:29 -117.524955 75.0141 BFGS: 21 18:13:29 -121.134371 71.5794 BFGS: 22 18:13:29 -124.668829 68.4491 BFGS: 23 18:13:29 -128.165117 65.5477 BFGS: 24 18:13:29 -131.656434 62.8334 BFGS: 25 18:13:29 -135.276773 59.2069 BFGS: 26 18:13:30 -138.635992 54.8744 BFGS: 27 18:13:30 -141.619691 50.8317 BFGS: 28 18:13:30 -144.356905 47.2705 BFGS: 29 18:13:30 -146.849686 44.1191 BFGS: 30 18:13:30 -149.136021 41.3491 BFGS: 31 18:13:30 -151.244485 38.8994 BFGS: 32 18:13:31 -153.200238 36.7309 BFGS: 33 18:13:31 -155.023587 34.7979 BFGS: 34 18:13:31 -156.729474 33.0618 BFGS: 35 18:13:31 -158.339887 31.4879 BFGS: 36 18:13:31 -159.863865 30.0570 BFGS: 37 18:13:32 -161.318612 28.7493 BFGS: 38 18:13:32 -162.715366 27.5377 BFGS: 39 18:13:32 -164.066466 26.4071 BFGS: 40 18:13:32 -165.376877 25.3454 BFGS: 41 18:13:33 -166.651569 24.3435 BFGS: 42 18:13:33 -167.895867 23.3910 BFGS: 43 18:13:33 -169.159286 22.4864 BFGS: 44 18:13:33 -170.434953 21.6234 BFGS: 45 18:13:33 -171.713448 20.7995 BFGS: 46 18:13:34 -172.963429 20.0134 BFGS: 47 18:13:34 -174.200398 19.2612 BFGS: 48 18:13:34 -175.425826 18.5405 BFGS: 49 18:13:34 -176.647661 17.8568 BFGS: 50 18:13:35 -177.866654 17.1933 BFGS: 51 18:13:35 -179.118950 17.0651 BFGS: 52 18:13:35 -180.388802 17.2958 BFGS: 53 18:13:35 -181.674625 17.5308 BFGS: 54 18:13:35 -182.975296 17.7477 BFGS: 55 18:13:36 -184.267267 17.9568 BFGS: 56 18:13:36 -185.574913 18.1524 BFGS: 57 18:13:36 -186.832334 18.3514 BFGS: 58 18:13:36 -188.233482 18.5335 BFGS: 59 18:13:36 -189.530500 18.6872 BFGS: 60 18:13:37 -190.775375 18.8335 BFGS: 61 18:13:37 -191.986551 18.9420 BFGS: 62 18:13:37 -193.167777 19.0218 BFGS: 63 18:13:38 -194.324623 19.1226 BFGS: 64 18:13:38 -195.469033 19.4890 BFGS: 65 18:13:38 -196.613282 19.8366 BFGS: 66 18:13:38 -197.766490 20.1645 BFGS: 67 18:13:38 -198.972645 20.4780 BFGS: 68 18:13:39 -200.259499 20.7929 BFGS: 69 18:13:39 -201.636287 21.0856 BFGS: 70 18:13:40 -203.132497 21.3702 BFGS: 71 18:13:40 -204.760433 21.6611 BFGS: 72 18:13:40 -206.533686 21.9249 BFGS: 73 18:13:41 -208.454182 22.1764 BFGS: 74 18:13:41 -210.080906 22.3519 BFGS: 75 18:13:42 -211.589506 22.4930 BFGS: 76 18:13:42 -213.026919 22.6036 BFGS: 77 18:13:42 -214.453748 22.6817 BFGS: 78 18:13:43 -215.886059 22.7368 BFGS: 79 18:13:43 -217.374906 22.7597 BFGS: 80 18:13:43 -218.902629 22.7467 BFGS: 81 18:13:43 -220.600418 22.6800 BFGS: 82 18:13:43 -222.442100 22.5306 BFGS: 83 18:13:43 -224.420835 22.2546 BFGS: 84 18:13:43 -226.406892 21.8219 BFGS: 85 18:13:44 -228.350554 21.1887 BFGS: 86 18:13:44 -230.102417 20.3635 BFGS: 87 18:13:44 -231.590749 19.3866 BFGS: 88 18:13:44 -232.802481 18.3015 BFGS: 89 18:13:44 -233.784748 17.1061 BFGS: 90 18:13:44 -234.497320 16.7966 BFGS: 91 18:13:44 -235.235406 17.9091 BFGS: 92 18:13:45 -235.439145 17.1810 BFGS: 93 18:13:45 -236.054241 17.0537 BFGS: 94 18:13:45 -236.665719 16.4010 BFGS: 95 18:13:45 -237.245279 15.6590 BFGS: 96 18:13:45 -237.796685 14.8023 BFGS: 97 18:13:45 -238.324589 13.9282 BFGS: 98 18:13:46 -238.843077 13.8347 BFGS: 99 18:13:46 -239.373498 14.1986 BFGS: 100 18:13:46 -239.931713 15.1657 BFGS: 101 18:13:46 -240.517777 16.3636 BFGS: 102 18:13:47 -241.122577 17.5318 BFGS: 103 18:13:47 -241.701523 18.6278 BFGS: 104 18:13:47 -242.251180 19.6242 BFGS: 105 18:13:47 -242.839408 20.4077 BFGS: 106 18:13:48 -243.631372 20.7767 BFGS: 107 18:13:48 -244.733780 20.5800 BFGS: 108 18:13:48 -246.119588 19.8407 BFGS: 109 18:13:49 -247.389563 18.8940 BFGS: 110 18:13:49 -248.532868 17.8171 BFGS: 111 18:13:49 -249.603535 16.6038 BFGS: 112 18:13:49 -250.615116 15.2607 BFGS: 113 18:13:50 -251.576961 13.7558 BFGS: 114 18:13:50 -252.492135 12.1040 BFGS: 115 18:13:50 -253.371743 11.2539 BFGS: 116 18:13:51 -254.211870 10.5085 BFGS: 117 18:13:51 -255.034533 9.6900 BFGS: 118 18:13:52 -255.834480 8.8984 BFGS: 119 18:13:52 -256.652751 8.0955 BFGS: 120 18:13:52 -257.446742 8.7461 BFGS: 121 18:13:52 -258.285664 9.8974 BFGS: 122 18:13:53 -259.038237 10.9009 BFGS: 123 18:13:53 -259.661394 11.0537 BFGS: 124 18:13:54 -260.281586 10.9446 BFGS: 125 18:13:55 -260.912780 8.5683 BFGS: 126 18:13:55 -261.427149 5.6433 BFGS: 127 18:13:55 -261.801701 5.9494 BFGS: 128 18:13:56 -262.053249 6.3465 BFGS: 129 18:13:57 -262.195707 7.0502 BFGS: 130 18:13:58 -262.300851 7.6721 BFGS: 131 18:13:58 -262.407283 8.1867 BFGS: 132 18:13:58 -262.495457 8.4530 BFGS: 133 18:13:59 -262.547931 8.5016 BFGS: 134 18:13:59 -262.568894 8.4627 BFGS: 135 18:14:00 -262.579856 8.4094 BFGS: 136 18:14:00 -262.582281 8.4078 BFGS: 137 18:14:00 -262.603642 9.2351 BFGS: 138 18:14:01 -262.625516 10.0210 BFGS: 139 18:14:01 -262.661549 10.8746 BFGS: 140 18:14:02 -262.714724 11.4185 BFGS: 141 18:14:02 -262.823856 11.7329 BFGS: 142 18:14:03 -263.066937 11.7378 BFGS: 143 18:14:04 -263.535050 11.4348 BFGS: 144 18:14:04 -264.078083 11.0994 BFGS: 145 18:14:04 -264.699663 10.8979 BFGS: 146 18:14:05 -265.406190 10.5477 BFGS: 147 18:14:05 -266.212668 9.9046 BFGS: 148 18:14:06 -267.154318 10.3587 BFGS: 149 18:14:07 -268.069466 10.9896 BFGS: 150 18:14:08 -268.969064 11.2603 BFGS: 151 18:14:08 -269.918784 11.1625 BFGS: 152 18:14:08 -270.846264 11.0286 BFGS: 153 18:14:09 -271.818720 10.6139 BFGS: 154 18:14:10 -272.729830 10.4739 BFGS: 155 18:14:10 -273.678612 10.8101 BFGS: 156 18:14:11 -274.559680 10.9583 BFGS: 157 18:14:11 -275.483414 11.1880 BFGS: 158 18:14:12 -276.307184 11.1720 BFGS: 159 18:14:12 -277.170384 11.3171 BFGS: 160 18:14:13 -277.897686 11.1879 BFGS: 161 18:14:13 -278.660511 11.1983 BFGS: 162 18:14:13 -279.343039 11.0384 BFGS: 163 18:14:14 -280.035341 10.9334 BFGS: 164 18:14:14 -280.686841 10.7578 BFGS: 165 18:14:15 -281.341710 10.5923 BFGS: 166 18:14:15 -281.967055 10.3894 BFGS: 167 18:14:16 -282.593025 10.2624 BFGS: 168 18:14:16 -283.196004 10.8793 BFGS: 169 18:14:17 -283.797760 11.5274 BFGS: 170 18:14:17 -284.383606 12.1457 BFGS: 171 18:14:18 -284.964151 12.7867 BFGS: 172 18:14:18 -285.529438 13.4057 BFGS: 173 18:14:18 -286.085870 14.0433 BFGS: 174 18:14:20 -286.625046 14.6659 BFGS: 175 18:14:20 -287.146874 15.3122 BFGS: 176 18:14:21 -287.640043 15.9344 BFGS: 177 18:14:21 -288.125720 16.5979 BFGS: 178 18:14:21 -288.590557 17.2356 BFGS: 179 18:14:22 -289.036632 17.8981 BFGS: 180 18:14:22 -289.471073 18.5450 BFGS: 181 18:14:23 -289.892184 19.1936 BFGS: 182 18:14:23 -291.039063 19.4288 BFGS: 183 18:14:23 -291.972606 19.7500 BFGS: 184 18:14:24 -292.936272 20.0440 BFGS: 185 18:14:24 -293.966965 20.2886 BFGS: 186 18:14:25 -295.107061 20.4278 BFGS: 187 18:14:25 -296.446678 20.3565 BFGS: 188 18:14:26 -298.192832 19.8233 BFGS: 189 18:14:26 -300.632531 18.4398 BFGS: 190 18:14:26 -303.366743 16.3545 BFGS: 191 18:14:27 -306.019760 13.8493 BFGS: 192 18:14:27 -308.814122 10.6901 BFGS: 193 18:14:28 -310.791060 8.1010 BFGS: 194 18:14:28 -312.169734 7.6036 BFGS: 195 18:14:29 -313.178572 7.2489 BFGS: 196 18:14:29 -313.958517 6.7871 BFGS: 197 18:14:30 -314.589131 6.2100 BFGS: 198 18:14:30 -315.116466 5.5881 BFGS: 199 18:14:30 -315.564855 4.8681 BFGS: 200 18:14:31 -315.952832 4.1032 BFGS: 201 18:14:32 -316.289174 3.4270 BFGS: 202 18:14:32 -316.581873 3.2816 BFGS: 203 18:14:33 -316.834053 3.1428 BFGS: 204 18:14:33 -317.049496 3.0634 BFGS: 205 18:14:34 -317.230098 2.9648 BFGS: 206 18:14:34 -317.379741 3.1793 BFGS: 207 18:14:34 -317.497949 3.0265 BFGS: 208 18:14:35 -317.585688 3.6012 BFGS: 209 18:14:35 -317.653173 3.6254 BFGS: 210 18:14:36 -317.703672 4.1167 BFGS: 211 18:14:36 -317.742062 4.5449 BFGS: 212 18:14:37 -317.766397 4.7633 BFGS: 213 18:14:37 -317.779593 4.7973 BFGS: 214 18:14:37 -317.785547 4.9105 BFGS: 215 18:14:38 -317.788022 5.0701 BFGS: 216 18:14:38 -317.788481 5.0716 BFGS: 217 18:14:38 -317.788661 5.0603 BFGS: 218 18:14:39 -317.788738 5.0539 BFGS: 219 18:14:39 -317.788780 5.0488 BFGS: 220 18:14:40 -317.788794 5.0474 BFGS: 221 18:14:40 -317.788810 5.0456 BFGS: 222 18:14:41 -317.788819 5.0452 BFGS: 223 18:14:41 -317.788874 5.0438 BFGS: 224 18:14:42 -317.788985 5.0426 BFGS: 225 18:14:43 -317.789307 5.0407 BFGS: 226 18:14:44 -317.790116 5.0390 BFGS: 227 18:14:44 -317.792263 5.0375 BFGS: 228 18:14:45 -317.797830 5.0383 BFGS: 229 18:14:46 -317.812350 5.0454 BFGS: 230 18:14:46 -317.849832 5.0683 BFGS: 231 18:14:47 -317.945155 5.1267 BFGS: 232 18:14:47 -318.117624 5.2293 BFGS: 233 18:14:47 -318.287232 5.3191 BFGS: 234 18:14:48 -318.465962 5.4068 BFGS: 235 18:14:49 -318.643837 5.5112 BFGS: 236 18:14:50 -318.814519 5.6212 BFGS: 237 18:14:50 -318.977992 5.7432 BFGS: 238 18:14:51 -319.138163 5.8754 BFGS: 239 18:14:51 -319.292465 6.0169 BFGS: 240 18:14:52 -319.436939 6.1663 BFGS: 241 18:14:52 -319.577625 6.3274 BFGS: 242 18:14:52 -319.713317 6.4918 BFGS: 243 18:14:53 -319.845106 6.6622 BFGS: 244 18:14:54 -319.974287 6.8332 BFGS: 245 18:14:54 -320.101682 7.0076 BFGS: 246 18:14:55 -320.228078 7.1821 BFGS: 247 18:14:55 -320.351298 7.3610 BFGS: 248 18:14:55 -320.471901 7.5445 BFGS: 249 18:14:56 -320.605111 7.7105 BFGS: 250 18:14:56 -320.731190 7.8900 BFGS: 251 18:14:57 -320.853860 8.0676 BFGS: 252 18:14:57 -320.975470 8.2450 BFGS: 253 18:14:57 -321.093558 8.4228 BFGS: 254 18:14:58 -321.213414 8.5968 BFGS: 255 18:14:58 -321.335626 8.7634 BFGS: 256 18:14:59 -321.456656 8.9324 BFGS: 257 18:15:00 -321.577141 9.1057 BFGS: 258 18:15:00 -321.698173 9.2687 BFGS: 259 18:15:01 -321.818653 9.4330 BFGS: 260 18:15:01 -321.948598 9.5914 BFGS: 261 18:15:02 -322.081908 9.7426 BFGS: 262 18:15:02 -322.224799 9.8885 BFGS: 263 18:15:02 -322.371442 10.0335 BFGS: 264 18:15:03 -322.521171 10.1670 BFGS: 265 18:15:03 -322.673806 10.2930 BFGS: 266 18:15:03 -322.824873 10.4225 BFGS: 267 18:15:03 -322.975471 10.5319 BFGS: 268 18:15:03 -323.121910 10.6320 BFGS: 269 18:15:04 -323.256462 11.3518 BFGS: 270 18:15:05 -323.362038 12.7408 BFGS: 271 18:15:05 -323.421876 13.8162 BFGS: 272 18:15:06 -323.452084 14.3528 BFGS: 273 18:15:06 -323.478595 14.8298 BFGS: 274 18:15:07 -323.495048 15.0127 BFGS: 275 18:15:07 -323.512627 14.9458 BFGS: 276 18:15:08 -323.522112 14.7959 BFGS: 277 18:15:08 -323.527938 14.5975 BFGS: 278 18:15:08 -323.532011 14.4969 BFGS: 279 18:15:09 -323.535540 14.4567 BFGS: 280 18:15:09 -323.539397 14.4793 BFGS: 281 18:15:09 -323.542382 14.5340 BFGS: 282 18:15:10 -323.544119 14.6074 BFGS: 283 18:15:10 -323.544900 14.6128 BFGS: 284 18:15:10 -323.545453 14.5993 BFGS: 285 18:15:11 -323.545731 14.5851 BFGS: 286 18:15:11 -323.546090 14.5582 BFGS: 287 18:15:12 -323.546266 14.5515 BFGS: 288 18:15:12 -323.546374 14.5534 BFGS: 289 18:15:12 -323.546417 14.5609 BFGS: 290 18:15:13 -323.546436 14.5688 BFGS: 291 18:15:13 -323.546440 14.5717 BFGS: 292 18:15:13 -323.546457 14.5815 BFGS: 293 18:15:14 -323.546478 14.5895 BFGS: 294 18:15:14 -323.546556 14.6082 BFGS: 295 18:15:14 -323.546738 14.6356 BFGS: 296 18:15:15 -323.547238 14.6816 BFGS: 297 18:15:15 -323.548522 14.7548 BFGS: 298 18:15:15 -323.551905 14.8722 BFGS: 299 18:15:16 -323.560722 15.0579 BFGS: 300 18:15:16 -323.583981 15.3959 BFGS: 301 18:15:16 -323.637344 15.7889 BFGS: 302 18:15:17 -323.781099 16.3257 BFGS: 303 18:15:17 -323.997590 16.7117 BFGS: 304 18:15:18 -324.280385 16.9326 BFGS: 305 18:15:18 -324.691063 16.9916 BFGS: 306 18:15:18 -325.245194 16.8520 BFGS: 307 18:15:19 -325.910656 16.5282 BFGS: 308 18:15:19 -326.763946 15.8839 BFGS: 309 18:15:19 -327.835217 14.8159 BFGS: 310 18:15:20 -328.962362 13.3851 BFGS: 311 18:15:20 -330.066336 11.7632 BFGS: 312 18:15:20 -331.140648 9.8700 BFGS: 313 18:15:20 -332.257580 7.8948 BFGS: 314 18:15:21 -332.820157 6.3775 BFGS: 315 18:15:21 -333.543144 5.0520 BFGS: 316 18:15:21 -334.149513 3.7533 BFGS: 317 18:15:22 -334.530675 1.9900 BFGS: 318 18:15:22 -334.690401 1.2748 BFGS: 319 18:15:22 -334.709716 1.7862 BFGS: 320 18:15:23 -334.742697 1.1007 BFGS: 321 18:15:23 -334.763404 0.6667 BFGS: 322 18:15:24 -334.775663 0.7845 BFGS: 323 18:15:24 -334.785501 0.5256 BFGS: 324 18:15:25 -334.796736 0.3418 BFGS: 325 18:15:25 -334.802538 0.2819 BFGS: 326 18:15:26 -334.804528 0.1919 BFGS: 327 18:15:26 -334.804895 0.0247 BFGS: 328 18:15:27 -334.804946 0.0145 BFGS: 329 18:15:27 -334.804954 0.0043 BFGS: 330 18:15:28 -334.804954 0.0018 BFGS: 331 18:15:28 -334.804955 0.0004 BFGS: 332 18:15:28 -334.804955 0.0002 BFGS: 333 18:15:29 -334.804955 0.0000 BFGS: 334 18:15:29 -334.804955 0.0000 BFGS: 335 18:15:29 -334.804955 0.0000 BFGS: 336 18:15:29 -334.804955 0.0000 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 18:15:33 76.568349 183.5964 BFGS: 1 18:15:33 15.759616 118.2099 BFGS: 2 18:15:33 -10.114263 114.5638 BFGS: 3 18:15:33 -25.058424 117.9893 BFGS: 4 18:15:33 -49.971311 96.1445 BFGS: 5 18:15:33 -68.241022 84.5313 BFGS: 6 18:15:33 -78.615904 75.3259 BFGS: 7 18:15:34 -86.845882 67.8400 BFGS: 8 18:15:34 -94.092985 60.7688 BFGS: 9 18:15:34 -100.798362 53.9737 BFGS: 10 18:15:34 -107.105129 47.4828 BFGS: 11 18:15:34 -113.068125 41.3480 BFGS: 12 18:15:34 -118.695363 35.6085 BFGS: 13 18:15:34 -123.970500 30.2883 BFGS: 14 18:15:34 -128.867495 25.4022 BFGS: 15 18:15:34 -133.363255 20.9655 BFGS: 16 18:15:34 -137.449766 17.0014 BFGS: 17 18:15:34 -140.965860 13.7171 BFGS: 18 18:15:34 -143.553318 11.6706 BFGS: 19 18:15:34 -145.592415 10.2957 BFGS: 20 18:15:35 -147.298278 9.2325 BFGS: 21 18:15:35 -148.798618 8.3966 BFGS: 22 18:15:35 -150.173429 7.7229 BFGS: 23 18:15:35 -151.476240 7.1716 BFGS: 24 18:15:35 -152.747089 6.8356 BFGS: 25 18:15:36 -154.005640 6.8242 BFGS: 26 18:15:36 -155.287927 7.0895 BFGS: 27 18:15:36 -156.622336 7.9042 BFGS: 28 18:15:37 -158.048219 8.7130 BFGS: 29 18:15:37 -159.612274 9.5312 BFGS: 30 18:15:37 -161.364546 10.3256 BFGS: 31 18:15:37 -163.315322 11.0262 BFGS: 32 18:15:37 -165.321815 11.4125 BFGS: 33 18:15:37 -166.996941 11.2583 BFGS: 34 18:15:38 -168.168835 10.9159 BFGS: 35 18:15:38 -169.132960 10.8287 BFGS: 36 18:15:38 -170.064706 10.9286 BFGS: 37 18:15:38 -170.995607 11.0811 BFGS: 38 18:15:39 -171.931599 11.2452 BFGS: 39 18:15:39 -172.872629 11.3962 BFGS: 40 18:15:39 -173.805566 11.4882 BFGS: 41 18:15:39 -174.936884 12.1350 BFGS: 42 18:15:39 -176.070258 12.7459 BFGS: 43 18:15:39 -177.207505 13.3317 BFGS: 44 18:15:39 -178.350761 13.8955 BFGS: 45 18:15:40 -179.502366 14.4426 BFGS: 46 18:15:40 -180.665306 14.9760 BFGS: 47 18:15:40 -181.842523 15.4874 BFGS: 48 18:15:41 -183.036852 15.9956 BFGS: 49 18:15:41 -184.247872 16.4774 BFGS: 50 18:15:41 -185.479155 16.9488 BFGS: 51 18:15:41 -186.733567 17.4119 BFGS: 52 18:15:41 -188.014806 17.8780 BFGS: 53 18:15:41 -189.325974 18.3305 BFGS: 54 18:15:42 -190.670288 18.7813 BFGS: 55 18:15:42 -192.052763 19.2316 BFGS: 56 18:15:42 -193.477154 19.6937 BFGS: 57 18:15:43 -194.948579 20.1503 BFGS: 58 18:15:43 -196.473132 20.6138 BFGS: 59 18:15:43 -198.057047 21.0867 BFGS: 60 18:15:44 -199.708727 21.5811 BFGS: 61 18:15:44 -201.437751 22.0787 BFGS: 62 18:15:45 -203.253893 22.5978 BFGS: 63 18:15:45 -205.168702 23.1375 BFGS: 64 18:15:45 -207.191974 23.6688 BFGS: 65 18:15:45 -209.333249 24.1969 BFGS: 66 18:15:46 -211.590872 24.6805 BFGS: 67 18:15:47 -213.944481 25.0553 BFGS: 68 18:15:47 -216.338650 25.2410 BFGS: 69 18:15:47 -218.680102 25.0884 BFGS: 70 18:15:47 -220.859185 24.5106 BFGS: 71 18:15:47 -222.833050 23.5732 BFGS: 72 18:15:48 -224.692188 22.4949 BFGS: 73 18:15:48 -226.350343 21.6420 BFGS: 74 18:15:49 -227.861971 21.0401 BFGS: 75 18:15:49 -229.314591 20.6219 BFGS: 76 18:15:49 -230.739570 20.2145 BFGS: 77 18:15:49 -232.148610 19.8481 BFGS: 78 18:15:49 -233.548150 19.5169 BFGS: 79 18:15:49 -234.942767 19.1902 BFGS: 80 18:15:49 -236.335443 18.8737 BFGS: 81 18:15:50 -237.728373 18.5477 BFGS: 82 18:15:50 -239.124727 18.9714 BFGS: 83 18:15:50 -240.521746 19.9196 BFGS: 84 18:15:50 -241.920929 20.8284 BFGS: 85 18:15:50 -243.321745 21.6951 BFGS: 86 18:15:50 -244.722599 22.5161 BFGS: 87 18:15:50 -246.123081 23.2917 BFGS: 88 18:15:50 -247.524467 24.0136 BFGS: 89 18:15:50 -248.925616 24.6752 BFGS: 90 18:15:50 -250.324780 25.2696 BFGS: 91 18:15:50 -251.720923 25.7965 BFGS: 92 18:15:50 -253.104005 26.2425 BFGS: 93 18:15:51 -254.473810 26.5918 BFGS: 94 18:15:51 -255.821755 26.8402 BFGS: 95 18:15:51 -257.141109 27.2981 BFGS: 96 18:15:51 -258.417842 28.2435 BFGS: 97 18:15:52 -259.644621 29.2132 BFGS: 98 18:15:52 -260.809116 30.2002 BFGS: 99 18:15:53 -261.901534 31.1936 BFGS: 100 18:15:53 -262.918072 32.1902 BFGS: 101 18:15:54 -263.855664 33.1840 BFGS: 102 18:15:54 -264.722334 34.1660 BFGS: 103 18:15:55 -265.520831 35.1516 BFGS: 104 18:15:55 -266.269443 36.1481 BFGS: 105 18:15:55 -266.976756 37.1531 BFGS: 106 18:15:56 -267.655242 38.1749 BFGS: 107 18:15:56 -268.315290 39.2112 BFGS: 108 18:15:57 -268.964189 40.2839 BFGS: 109 18:15:57 -269.605155 41.3906 BFGS: 110 18:15:57 -270.245104 42.5285 BFGS: 111 18:15:58 -270.884813 43.7050 BFGS: 112 18:15:58 -271.524930 44.9108 BFGS: 113 18:15:58 -272.167797 46.1463 BFGS: 114 18:15:59 -272.809869 47.3991 BFGS: 115 18:15:59 -273.453543 48.6599 BFGS: 116 18:16:00 -274.099213 49.9085 BFGS: 117 18:16:00 -274.745025 51.1293 BFGS: 118 18:16:00 -275.392132 52.2774 BFGS: 119 18:16:00 -276.041521 53.3174 BFGS: 120 18:16:01 -276.702322 54.2092 BFGS: 121 18:16:01 -277.381555 54.8867 BFGS: 122 18:16:01 -278.097088 55.2872 BFGS: 123 18:16:02 -278.883334 55.3455 BFGS: 124 18:16:02 -279.789383 54.9979 BFGS: 125 18:16:02 -280.882905 54.1782 BFGS: 126 18:16:02 -282.265844 52.7801 BFGS: 127 18:16:03 -283.910931 50.7923 BFGS: 128 18:16:03 -285.271975 48.9200 BFGS: 129 18:16:03 -286.464283 47.0199 BFGS: 130 18:16:03 -287.528734 45.0141 BFGS: 131 18:16:03 -288.493843 42.7754 BFGS: 132 18:16:04 -289.387806 40.1749 BFGS: 133 18:16:04 -290.305072 36.7303 BFGS: 134 18:16:05 -291.126963 33.9448 BFGS: 135 18:16:05 -292.353666 33.5272 BFGS: 136 18:16:05 -293.529851 32.3535 BFGS: 137 18:16:06 -294.742940 30.9662 BFGS: 138 18:16:06 -296.055023 29.4805 BFGS: 139 18:16:07 -297.526866 28.0143 BFGS: 140 18:16:07 -299.217356 26.5878 BFGS: 141 18:16:07 -301.180624 25.2324 BFGS: 142 18:16:08 -303.438142 23.8951 BFGS: 143 18:16:08 -305.833742 22.4702 BFGS: 144 18:16:09 -307.906695 20.9158 BFGS: 145 18:16:09 -309.724894 19.7511 BFGS: 146 18:16:10 -311.275423 19.4053 BFGS: 147 18:16:10 -312.458726 18.5737 BFGS: 148 18:16:10 -313.306859 17.3736 BFGS: 149 18:16:11 -313.994433 15.9498 BFGS: 150 18:16:11 -314.600049 14.4109 BFGS: 151 18:16:11 -315.159651 13.3707 BFGS: 152 18:16:11 -315.691845 12.7106 BFGS: 153 18:16:12 -316.209079 11.8653 BFGS: 154 18:16:12 -316.713159 10.8462 BFGS: 155 18:16:12 -317.183285 9.7032 BFGS: 156 18:16:13 -317.615465 8.4492 BFGS: 157 18:16:13 -318.015137 7.0968 BFGS: 158 18:16:13 -318.391747 5.5515 BFGS: 159 18:16:13 -318.738275 3.9234 BFGS: 160 18:16:13 -319.026734 3.6947 BFGS: 161 18:16:13 -319.256796 4.2792 BFGS: 162 18:16:14 -319.437134 4.7975 BFGS: 163 18:16:14 -319.593892 5.1093 BFGS: 164 18:16:14 -319.723788 5.2200 BFGS: 165 18:16:14 -319.832153 5.1529 BFGS: 166 18:16:15 -319.916469 4.9138 BFGS: 167 18:16:15 -319.974299 4.4587 BFGS: 168 18:16:15 -319.999647 3.7235 BFGS: 169 18:16:16 -320.006212 3.4166 BFGS: 170 18:16:16 -320.011203 2.9269 BFGS: 171 18:16:16 -320.012482 2.9986 BFGS: 172 18:16:16 -320.014000 3.0739 BFGS: 173 18:16:17 -320.016717 3.2163 BFGS: 174 18:16:17 -320.018212 3.2319 BFGS: 175 18:16:17 -320.021247 3.1660 BFGS: 176 18:16:17 -320.023947 3.0063 BFGS: 177 18:16:18 -320.025974 2.7593 BFGS: 178 18:16:18 -320.026572 2.6787 BFGS: 179 18:16:18 -320.026802 2.6478 BFGS: 180 18:16:18 -320.026899 2.6361 BFGS: 181 18:16:19 -320.026942 2.6274 BFGS: 182 18:16:19 -320.026956 2.6222 BFGS: 183 18:16:19 -320.026975 2.6093 BFGS: 184 18:16:20 -320.026982 2.6033 BFGS: 185 18:16:20 -320.027005 2.5876 BFGS: 186 18:16:20 -320.027041 2.5718 BFGS: 187 18:16:20 -320.027141 2.5426 BFGS: 188 18:16:21 -320.027384 2.4969 BFGS: 189 18:16:21 -320.028029 2.4161 BFGS: 190 18:16:21 -320.029673 2.2734 BFGS: 191 18:16:22 -320.033831 2.2507 BFGS: 192 18:16:22 -320.043727 2.2106 BFGS: 193 18:16:22 -320.064813 1.9614 BFGS: 194 18:16:22 -320.100822 1.5455 BFGS: 195 18:16:22 -320.132593 1.1236 BFGS: 196 18:16:23 -320.150221 0.3471 BFGS: 197 18:16:23 -320.151963 0.0798 BFGS: 198 18:16:24 -320.152070 0.0383 BFGS: 199 18:16:24 -320.152122 0.0304 BFGS: 200 18:16:24 -320.152148 0.0208 BFGS: 201 18:16:25 -320.152155 0.0060 BFGS: 202 18:16:25 -320.152156 0.0010 BFGS: 203 18:16:25 -320.152156 0.0001 BFGS: 204 18:16:26 -320.152156 0.0000 BFGS: 205 18:16:26 -320.152156 0.0000 BFGS: 206 18:16:26 -320.152156 0.0000 BFGS: 207 18:16:27 -320.152156 0.0000 BFGS: 208 18:16:27 -320.152156 0.0000 BFGS: 209 18:16:28 -320.152156 0.0000 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.