element(s): ['O', 'V'] AFLOW prototype label: A5B2_mC28_15_e2f_f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0581', '0.39223427', '0.99392939', '154.1429', '0.86609426', '0.62190205', '0.81124207', '0.48236169', '0.17734918', '0.17912232', '0.13081138', '0.14563057', '0.98994086', '0.25356005'] 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. 0.86609426 0.25 ] [0.12190205 0.31124207 0.48236169] [0.67734918 0.67912232 0.13081138] [0.14563057 0.98994086 0.25356005]] spacegroup = 15 cell = [[12.0581, 0, 0], [0, 4.7296, 0], [-10.785026708473, 0, 5.2269519710374]] ========================================= Step Time Energy fmax BFGS: 0 19:01:40 427.716918 546.566651 BFGS: 1 19:01:41 124.818115 236.830369 BFGS: 2 19:01:42 51.781991 223.519647 BFGS: 3 19:01:43 10.255976 213.611383 BFGS: 4 19:01:44 -32.658614 197.111032 BFGS: 5 19:01:46 -68.859234 178.410344 BFGS: 6 19:01:47 -103.979474 158.810151 BFGS: 7 19:01:48 -137.950456 139.339618 BFGS: 8 19:01:49 -169.977405 121.176892 BFGS: 9 19:01:51 -196.005607 106.724370 BFGS: 10 19:01:52 -216.686245 95.176247 BFGS: 11 19:01:53 -235.603035 84.585877 BFGS: 12 19:01:54 -253.152110 74.512096 BFGS: 13 19:01:55 -269.870972 65.155922 BFGS: 14 19:01:57 -285.639882 56.571373 BFGS: 15 19:01:58 -300.386802 49.015221 BFGS: 16 19:01:59 -313.986761 42.627997 BFGS: 17 19:02:01 -326.469650 37.479158 BFGS: 18 19:02:02 -338.123690 33.451225 BFGS: 19 19:02:03 -349.636494 30.025941 BFGS: 20 19:02:04 -360.812734 26.305477 BFGS: 21 19:02:05 -371.214700 20.757104 BFGS: 22 19:02:07 -377.010928 19.301004 BFGS: 23 19:02:08 -381.422186 19.374801 BFGS: 24 19:02:10 -385.440552 19.548761 BFGS: 25 19:02:11 -389.465243 19.758827 BFGS: 26 19:02:12 -393.479645 19.977996 BFGS: 27 19:02:14 -397.487776 20.187406 BFGS: 28 19:02:15 -401.464485 20.357169 BFGS: 29 19:02:16 -405.364546 20.484351 BFGS: 30 19:02:18 -409.199218 20.511469 BFGS: 31 19:02:19 -412.940635 20.442476 BFGS: 32 19:02:20 -416.559420 20.268875 BFGS: 33 19:02:22 -420.044531 19.999993 BFGS: 34 19:02:23 -423.402137 19.655432 BFGS: 35 19:02:24 -426.653732 19.261003 BFGS: 36 19:02:26 -429.832008 18.842448 BFGS: 37 19:02:27 -432.968139 18.425361 BFGS: 38 19:02:29 -436.096226 18.029719 BFGS: 39 19:02:31 -439.243953 17.662989 BFGS: 40 19:02:32 -442.335186 17.346349 BFGS: 41 19:02:34 -445.329708 17.087410 BFGS: 42 19:02:35 -448.247026 16.890376 BFGS: 43 19:02:37 -451.099644 16.746767 BFGS: 44 19:02:38 -453.896778 16.658294 BFGS: 45 19:02:40 -456.640059 16.775735 BFGS: 46 19:02:41 -459.326900 17.710822 BFGS: 47 19:02:43 -461.956720 18.645235 BFGS: 48 19:02:44 -464.525725 19.581157 BFGS: 49 19:02:46 -467.032693 20.519477 BFGS: 50 19:02:47 -469.472868 21.469461 BFGS: 51 19:02:49 -471.841066 22.431278 BFGS: 52 19:02:50 -474.137000 23.401510 BFGS: 53 19:02:52 -476.362331 24.386350 BFGS: 54 19:02:53 -478.516914 25.391285 BFGS: 55 19:02:55 -480.606544 26.414822 BFGS: 56 19:02:57 -482.637220 27.459688 BFGS: 57 19:02:58 -484.616398 28.529529 BFGS: 58 19:03:00 -486.551072 29.624423 BFGS: 59 19:03:01 -488.448532 30.748394 BFGS: 60 19:03:03 -490.316642 31.906421 BFGS: 61 19:03:05 -492.161270 33.102043 BFGS: 62 19:03:07 -493.989285 34.336640 BFGS: 63 19:03:08 -495.805547 35.613938 BFGS: 64 19:03:10 -497.611554 36.937122 BFGS: 65 19:03:11 -499.406681 38.307393 BFGS: 66 19:03:13 -501.190950 39.724606 BFGS: 67 19:03:15 -502.964653 41.188726 BFGS: 68 19:03:16 -504.727005 42.700431 BFGS: 69 19:03:18 -506.476480 44.256958 BFGS: 70 19:03:20 -508.211639 45.854778 BFGS: 71 19:03:22 -509.931257 47.491671 BFGS: 72 19:03:23 -511.632648 49.162987 BFGS: 73 19:03:25 -513.312088 50.853526 BFGS: 74 19:03:26 -514.969067 52.558879 BFGS: 75 19:03:28 -516.600958 54.269374 BFGS: 76 19:03:29 -518.207256 55.975609 BFGS: 77 19:03:31 -519.787647 57.668502 BFGS: 78 19:03:32 -521.343485 59.337575 BFGS: 79 19:03:34 -522.872769 60.984968 BFGS: 80 19:03:36 -524.381246 62.606967 BFGS: 81 19:03:37 -525.871218 64.204080 BFGS: 82 19:03:39 -527.346612 65.787562 BFGS: 83 19:03:41 -528.811173 67.356250 BFGS: 84 19:03:42 -530.268946 68.926752 BFGS: 85 19:03:44 -531.722643 70.500808 BFGS: 86 19:03:45 -533.174046 72.085122 BFGS: 87 19:03:47 -534.624131 73.682261 BFGS: 88 19:03:49 -536.073670 75.299167 BFGS: 89 19:03:50 -537.522829 76.930162 BFGS: 90 19:03:52 -538.970591 78.574653 BFGS: 91 19:03:54 -540.417738 80.229691 BFGS: 92 19:03:55 -541.863791 81.893989 BFGS: 93 19:03:57 -543.307893 83.562703 BFGS: 94 19:03:58 -544.749789 85.231569 BFGS: 95 19:04:00 -546.188474 86.896899 BFGS: 96 19:04:01 -547.622693 88.553462 BFGS: 97 19:04:03 -549.050996 90.196724 BFGS: 98 19:04:05 -550.471711 91.817077 BFGS: 99 19:04:06 -551.882416 93.411900 BFGS: 100 19:04:08 -553.281153 94.972394 BFGS: 101 19:04:10 -554.664481 96.488643 BFGS: 102 19:04:12 -556.031781 97.951956 BFGS: 103 19:04:13 -557.378979 99.357317 BFGS: 104 19:04:15 -558.704496 100.696389 BFGS: 105 19:04:17 -560.006294 101.960369 BFGS: 106 19:04:18 -561.282315 103.138227 BFGS: 107 19:04:20 -562.531378 104.228386 BFGS: 108 19:04:21 -563.753102 105.217408 BFGS: 109 19:04:23 -564.947271 106.103224 BFGS: 110 19:04:25 -566.115187 106.881785 BFGS: 111 19:04:27 -567.258366 107.547980 BFGS: 112 19:04:29 -568.379394 108.099959 BFGS: 113 19:04:30 -569.482809 108.544986 BFGS: 114 19:04:32 -570.572661 108.878472 BFGS: 115 19:04:34 -571.653632 109.101070 BFGS: 116 19:04:36 -572.730804 109.220485 BFGS: 117 19:04:38 -573.811105 109.236798 BFGS: 118 19:04:39 -574.899697 109.151938 BFGS: 119 19:04:41 -576.002798 108.958911 BFGS: 120 19:04:43 -577.125570 108.652365 BFGS: 121 19:04:44 -578.277647 108.245973 BFGS: 122 19:04:46 -579.466452 107.704999 BFGS: 123 19:04:48 -580.703064 107.050071 BFGS: 124 19:04:49 -581.994997 106.216939 BFGS: 125 19:04:51 -583.355631 105.244656 BFGS: 126 19:04:53 -584.800486 104.002198 BFGS: 127 19:04:55 -586.349704 102.578214 BFGS: 128 19:04:57 -588.028909 100.698956 BFGS: 129 19:04:58 -589.641920 98.824408 BFGS: 130 19:05:00 -591.130805 96.710536 BFGS: 131 19:05:02 -592.605895 94.673056 BFGS: 132 19:05:04 -593.982202 92.348554 BFGS: 133 19:05:05 -595.395229 90.153540 BFGS: 134 19:05:07 -596.739336 87.678230 BFGS: 135 19:05:09 -598.156199 85.347752 BFGS: 136 19:05:11 -599.544343 82.816855 BFGS: 137 19:05:13 -601.018053 80.421462 BFGS: 138 19:05:15 -602.498922 77.947045 BFGS: 139 19:05:17 -604.057098 75.615074 BFGS: 140 19:05:19 -605.628370 73.319368 BFGS: 141 19:05:21 -607.066697 71.418685 BFGS: 142 19:05:23 -608.415712 69.726800 BFGS: 143 19:05:25 -609.707461 68.238099 BFGS: 144 19:05:27 -610.956836 66.874502 BFGS: 145 19:05:29 -612.176317 65.628357 BFGS: 146 19:05:31 -613.372622 64.465576 BFGS: 147 19:05:33 -614.549980 63.378499 BFGS: 148 19:05:34 -615.711786 62.345969 BFGS: 149 19:05:36 -616.860424 61.365336 BFGS: 150 19:05:38 -617.996246 60.430638 BFGS: 151 19:05:39 -619.120914 59.529185 BFGS: 152 19:05:41 -620.235215 58.664173 BFGS: 153 19:05:43 -621.339394 57.824040 BFGS: 154 19:05:45 -622.433791 57.011180 BFGS: 155 19:05:47 -623.517425 56.216699 BFGS: 156 19:05:48 -624.591126 55.445865 BFGS: 157 19:05:50 -625.654619 54.689953 BFGS: 158 19:05:52 -626.707855 53.950163 BFGS: 159 19:05:54 -627.750307 53.224720 BFGS: 160 19:05:56 -628.781972 52.514264 BFGS: 161 19:05:57 -629.802929 51.812423 BFGS: 162 19:05:59 -630.812732 51.121522 BFGS: 163 19:06:01 -631.811399 50.436322 BFGS: 164 19:06:02 -632.799324 49.763050 BFGS: 165 19:06:04 -633.775165 49.097188 BFGS: 166 19:06:06 -634.738938 48.439370 BFGS: 167 19:06:08 -635.690604 47.785819 BFGS: 168 19:06:09 -636.629992 47.141972 BFGS: 169 19:06:11 -637.557579 46.492852 BFGS: 170 19:06:13 -638.472878 45.857563 BFGS: 171 19:06:14 -639.374722 45.225202 BFGS: 172 19:06:16 -640.263822 44.600303 BFGS: 173 19:06:19 -641.139652 43.977570 BFGS: 174 19:06:20 -642.002063 43.356902 BFGS: 175 19:06:22 -642.851241 42.740070 BFGS: 176 19:06:24 -643.687128 42.125361 BFGS: 177 19:06:26 -644.509675 41.514190 BFGS: 178 19:06:28 -645.319195 40.903098 BFGS: 179 19:06:30 -646.115359 40.296584 BFGS: 180 19:06:32 -646.898086 39.687758 BFGS: 181 19:06:34 -647.667429 39.081272 BFGS: 182 19:06:36 -648.423392 38.475034 BFGS: 183 19:06:37 -649.165751 37.868963 BFGS: 184 19:06:39 -649.894637 37.263138 BFGS: 185 19:06:41 -650.610054 36.657949 BFGS: 186 19:06:44 -651.311899 36.050952 BFGS: 187 19:06:45 -652.000345 35.443688 BFGS: 188 19:06:47 -652.675088 34.834206 BFGS: 189 19:06:49 -653.335995 34.224166 BFGS: 190 19:06:51 -653.983319 33.610797 BFGS: 191 19:06:53 -654.616722 32.995717 BFGS: 192 19:06:54 -655.236234 32.380271 BFGS: 193 19:06:56 -655.842141 31.763820 BFGS: 194 19:06:58 -656.434045 31.143283 BFGS: 195 19:07:01 -657.011211 30.517445 BFGS: 196 19:07:02 -657.574313 29.887177 BFGS: 197 19:07:05 -658.122695 29.253318 BFGS: 198 19:07:06 -658.655810 28.614236 BFGS: 199 19:07:08 -659.173312 27.970005 BFGS: 200 19:07:10 -659.674940 27.321855 BFGS: 201 19:07:12 -660.160325 26.665384 BFGS: 202 19:07:14 -660.628960 26.002685 BFGS: 203 19:07:17 -661.080399 25.332860 BFGS: 204 19:07:18 -661.514418 24.657515 BFGS: 205 19:07:20 -661.930360 23.972819 BFGS: 206 19:07:21 -662.327490 23.278272 BFGS: 207 19:07:23 -662.705517 22.574312 BFGS: 208 19:07:25 -663.063472 21.858343 BFGS: 209 19:07:27 -663.401191 21.132059 BFGS: 210 19:07:28 -663.718260 20.396409 BFGS: 211 19:07:30 -664.013684 19.647352 BFGS: 212 19:07:32 -664.286659 18.887347 BFGS: 213 19:07:35 -664.534677 18.123168 BFGS: 214 19:07:37 -664.758051 17.352048 BFGS: 215 19:07:39 -664.957486 16.576716 BFGS: 216 19:07:42 -665.134114 16.008990 BFGS: 217 19:07:44 -665.288479 15.740069 BFGS: 218 19:07:45 -665.422453 15.472797 BFGS: 219 19:07:48 -665.538041 15.208166 BFGS: 220 19:07:49 -665.637805 14.951012 BFGS: 221 19:07:51 -665.725241 14.703979 BFGS: 222 19:07:53 -665.807304 14.474251 BFGS: 223 19:07:55 -665.896452 14.278767 BFGS: 224 19:07:57 -666.002311 14.153220 BFGS: 225 19:07:59 -666.130796 14.089566 BFGS: 226 19:08:01 -666.283526 14.064299 BFGS: 227 19:08:04 -666.457128 14.061161 BFGS: 228 19:08:05 -666.647665 14.070131 BFGS: 229 19:08:08 -666.851844 14.085315 BFGS: 230 19:08:10 -667.067040 14.102981 BFGS: 231 19:08:11 -667.291245 14.120921 BFGS: 232 19:08:13 -667.522893 14.137676 BFGS: 233 19:08:15 -667.760777 14.152373 BFGS: 234 19:08:17 -668.003943 14.164412 BFGS: 235 19:08:19 -668.251641 14.173422 BFGS: 236 19:08:21 -668.503272 14.179138 BFGS: 237 19:08:23 -668.758354 14.181384 BFGS: 238 19:08:25 -669.016669 14.180025 BFGS: 239 19:08:28 -669.277190 14.173623 BFGS: 240 19:08:30 -669.540184 14.162056 BFGS: 241 19:08:32 -669.805530 14.149385 BFGS: 242 19:08:34 -670.072955 14.132735 BFGS: 243 19:08:36 -670.342306 14.112310 BFGS: 244 19:08:38 -670.613416 14.088010 BFGS: 245 19:08:40 -670.886160 14.059812 BFGS: 246 19:08:43 -671.160413 14.027706 BFGS: 247 19:08:45 -671.436072 13.991695 BFGS: 248 19:08:47 -671.713124 13.951801 BFGS: 249 19:08:49 -671.992030 13.909848 BFGS: 250 19:08:51 -672.271876 13.862566 BFGS: 251 19:08:53 -672.552683 13.811312 BFGS: 252 19:08:55 -672.834431 13.758658 BFGS: 253 19:08:58 -673.116526 13.698482 BFGS: 254 19:09:00 -673.399238 13.643113 BFGS: 255 19:09:02 -673.683338 13.577272 BFGS: 256 19:09:03 -673.968167 13.508624 BFGS: 257 19:09:05 -674.253505 13.436162 BFGS: 258 19:09:08 -674.539402 13.360218 BFGS: 259 19:09:09 -674.825808 13.286481 BFGS: 260 19:09:11 -675.112380 13.205676 BFGS: 261 19:09:13 -675.399284 13.120949 BFGS: 262 19:09:15 -675.686537 13.033201 BFGS: 263 19:09:16 -675.974061 12.942706 BFGS: 264 19:09:17 -676.261799 12.849512 BFGS: 265 19:09:19 -676.549684 12.753769 BFGS: 266 19:09:21 -676.837737 12.656543 BFGS: 267 19:09:23 -677.125100 12.553826 BFGS: 268 19:09:25 -677.412702 12.451156 BFGS: 269 19:09:27 -677.700280 12.346806 BFGS: 270 19:09:29 -677.987853 12.240341 BFGS: 271 19:09:31 -678.275206 12.131878 BFGS: 272 19:09:32 -678.562455 12.019701 BFGS: 273 19:09:34 -678.849312 11.908703 BFGS: 274 19:09:36 -679.135896 11.794864 BFGS: 275 19:09:38 -679.422180 11.682185 BFGS: 276 19:09:40 -679.708612 11.567610 BFGS: 277 19:09:43 -679.994587 11.558119 BFGS: 278 19:09:45 -680.280617 11.567528 BFGS: 279 19:09:47 -680.566350 11.580475 BFGS: 280 19:09:49 -680.851335 11.592010 BFGS: 281 19:09:51 -681.135621 11.603267 BFGS: 282 19:09:53 -681.419220 11.614054 BFGS: 283 19:09:55 -681.702148 11.624790 BFGS: 284 19:09:58 -681.984417 11.635536 BFGS: 285 19:10:00 -682.266130 11.648801 BFGS: 286 19:10:02 -682.547452 11.658133 BFGS: 287 19:10:04 -682.827975 11.673183 BFGS: 288 19:10:06 -683.108047 11.685411 BFGS: 289 19:10:07 -683.387704 11.701558 BFGS: 290 19:10:09 -683.666608 11.715483 BFGS: 291 19:10:12 -683.945100 11.734369 BFGS: 292 19:10:14 -684.222118 11.750271 BFGS: 293 19:10:16 -684.494126 11.769515 BFGS: 294 19:10:18 -684.761110 11.789147 BFGS: 295 19:10:21 -685.023455 11.812911 BFGS: 296 19:10:24 -685.281222 11.834963 BFGS: 297 19:10:27 -685.534715 11.862945 BFGS: 298 19:10:29 -685.784343 11.888070 BFGS: 299 19:10:31 -686.029994 11.916082 BFGS: 300 19:10:33 -686.271938 11.948022 BFGS: 301 19:10:36 -686.510536 11.981545 BFGS: 302 19:10:39 -686.746103 12.017518 BFGS: 303 19:10:41 -686.979058 12.057328 BFGS: 304 19:10:44 -687.209429 12.097954 BFGS: 305 19:10:46 -687.437827 12.142852 BFGS: 306 19:10:48 -687.664473 12.189062 BFGS: 307 19:10:49 -687.889832 12.239544 BFGS: 308 19:10:50 -688.114240 12.292225 BFGS: 309 19:10:52 -688.338175 12.348837 BFGS: 310 19:10:55 -688.561856 12.408607 BFGS: 311 19:10:57 -688.785846 12.471327 BFGS: 312 19:11:00 -689.010580 12.537648 BFGS: 313 19:11:02 -689.236570 12.608123 BFGS: 314 19:11:04 -689.464184 12.716861 BFGS: 315 19:11:06 -689.693370 12.896247 BFGS: 316 19:11:09 -689.925470 13.076847 BFGS: 317 19:11:11 -690.160338 13.255368 BFGS: 318 19:11:13 -690.399103 13.433338 BFGS: 319 19:11:15 -690.641470 13.612495 BFGS: 320 19:11:18 -690.888651 13.790854 BFGS: 321 19:11:20 -691.140947 13.972483 BFGS: 322 19:11:22 -691.398968 14.146685 BFGS: 323 19:11:24 -691.663079 14.324270 BFGS: 324 19:11:26 -691.934090 14.500949 BFGS: 325 19:11:29 -692.212434 14.676613 BFGS: 326 19:11:31 -692.498728 14.852556 BFGS: 327 19:11:34 -692.792994 15.026903 BFGS: 328 19:11:36 -693.096297 15.206565 BFGS: 329 19:11:39 -693.409122 15.379470 BFGS: 330 19:11:41 -693.732392 15.552318 BFGS: 331 19:11:42 -694.065671 15.724745 BFGS: 332 19:11:45 -694.410258 15.897853 BFGS: 333 19:11:47 -694.766086 16.066196 BFGS: 334 19:11:49 -695.133284 16.236483 BFGS: 335 19:11:50 -695.513252 16.405430 BFGS: 336 19:11:52 -695.896965 16.568921 BFGS: 337 19:11:54 -696.262551 16.719433 BFGS: 338 19:11:57 -696.612573 16.849717 BFGS: 339 19:11:59 -696.950145 16.976141 BFGS: 340 19:12:01 -697.277059 17.092981 BFGS: 341 19:12:04 -697.595066 17.205166 BFGS: 342 19:12:06 -697.905088 17.306102 BFGS: 343 19:12:08 -698.208354 17.401700 BFGS: 344 19:12:10 -698.505914 17.490719 BFGS: 345 19:12:13 -698.798493 17.574317 BFGS: 346 19:12:15 -699.086444 17.654500 BFGS: 347 19:12:17 -699.370666 17.730179 BFGS: 348 19:12:19 -699.651672 17.803020 BFGS: 349 19:12:21 -699.929682 17.870802 BFGS: 350 19:12:23 -700.205363 17.939185 BFGS: 351 19:12:25 -700.478064 18.001943 BFGS: 352 19:12:27 -700.748825 18.061282 BFGS: 353 19:12:29 -701.017804 18.117670 BFGS: 354 19:12:31 -701.285217 18.172828 BFGS: 355 19:12:33 -701.551168 18.224022 BFGS: 356 19:12:36 -701.815869 18.272768 BFGS: 357 19:12:37 -702.079399 18.319233 BFGS: 358 19:12:40 -702.341995 18.367554 BFGS: 359 19:12:42 -702.603405 18.410471 BFGS: 360 19:12:44 -702.863897 18.452991 BFGS: 361 19:12:46 -703.123465 18.491603 BFGS: 362 19:12:48 -703.382592 18.530421 BFGS: 363 19:12:50 -703.640882 18.570350 BFGS: 364 19:12:51 -703.898164 18.604065 BFGS: 365 19:12:53 -704.154937 18.635577 BFGS: 366 19:12:55 -704.411388 18.669023 BFGS: 367 19:12:57 -704.666710 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26.495441 BFGS: 733 19:24:35 -759.709675 26.574597 BFGS: 734 19:24:37 -759.710231 26.643143 BFGS: 735 19:24:39 -759.710503 26.682656 BFGS: 736 19:24:41 -759.710646 26.699963 BFGS: 737 19:24:42 -759.710733 26.708711 BFGS: 738 19:24:44 -759.710791 26.711194 BFGS: 739 19:24:46 -759.710836 26.709727 BFGS: 740 19:24:48 -759.710864 26.705359 BFGS: 741 19:24:50 -759.710881 26.700094 BFGS: 742 19:24:52 -759.710893 26.695139 BFGS: 743 19:24:54 -759.710901 26.691037 BFGS: 744 19:24:56 -759.710906 26.688768 BFGS: 745 19:24:57 -759.710908 26.688186 BFGS: 746 19:24:59 -759.710910 26.688381 BFGS: 747 19:25:00 -759.710910 26.688914 BFGS: 748 19:25:02 -759.710910 26.689316 BFGS: 749 19:25:03 -759.710910 26.689853 BFGS: 750 19:25:05 -759.710910 26.689948 BFGS: 751 19:25:07 -759.710910 26.690513 BFGS: 752 19:25:09 -759.710910 26.690746 BFGS: 753 19:25:11 -759.710911 26.691339 BFGS: 754 19:25:13 -759.710911 26.692059 BFGS: 755 19:25:15 -759.710912 26.693312 BFGS: 756 19:25:17 -759.710915 26.695215 BFGS: 757 19:25:19 -759.710922 26.698353 BFGS: 758 19:25:21 -759.710942 26.703334 BFGS: 759 19:25:23 -759.710992 26.711430 BFGS: 760 19:25:25 -759.711124 26.724409 BFGS: 761 19:25:27 -759.711470 26.745340 BFGS: 762 19:25:28 -759.712374 26.778818 BFGS: 763 19:25:30 -759.714759 26.832180 BFGS: 764 19:25:32 -759.721020 26.916776 BFGS: 765 19:25:33 -759.735978 27.030735 BFGS: 766 19:25:36 -759.780051 27.233102 BFGS: 767 19:25:38 -759.863500 27.421876 BFGS: 768 19:25:39 -759.999888 27.572852 BFGS: 769 19:25:40 -760.201859 27.688907 BFGS: 770 19:25:42 -760.481146 27.750789 BFGS: 771 19:25:44 -760.842866 27.766072 BFGS: 772 19:25:45 -761.291048 27.728020 BFGS: 773 19:25:47 -761.826514 27.639340 BFGS: 774 19:25:49 -762.439257 27.503951 BFGS: 775 19:25:50 -763.117757 27.325142 BFGS: 776 19:25:52 -763.866606 27.096943 BFGS: 777 19:25:54 -764.675167 26.823266 BFGS: 778 19:25:56 -765.532389 26.503243 BFGS: 779 19:25:58 -766.420622 26.148003 BFGS: 780 19:25:59 -767.332686 25.748102 BFGS: 781 19:26:01 -768.243951 25.322417 BFGS: 782 19:26:03 -769.147200 24.865628 BFGS: 783 19:26:05 -770.035620 24.377801 BFGS: 784 19:26:07 -770.892684 23.878702 BFGS: 785 19:26:09 -771.726177 23.347073 BFGS: 786 19:26:11 -772.522004 22.802731 BFGS: 787 19:26:12 -773.284549 22.252301 BFGS: 788 19:26:14 -774.032269 21.671148 BFGS: 789 19:26:16 -774.731211 21.091337 BFGS: 790 19:26:18 -775.384597 20.525924 BFGS: 791 19:26:20 -776.008973 19.945429 BFGS: 792 19:26:22 -776.594390 19.373562 BFGS: 793 19:26:24 -777.146761 18.814985 BFGS: 794 19:26:26 -777.665266 18.245081 BFGS: 795 19:26:27 -778.152160 17.692200 BFGS: 796 19:26:29 -778.607992 17.142891 BFGS: 797 19:26:31 -779.034005 16.611452 BFGS: 798 19:26:33 -779.431364 16.089149 BFGS: 799 19:26:35 -779.799689 15.592432 BFGS: 800 19:26:36 -780.144071 15.100194 BFGS: 801 19:26:38 -780.465508 14.626746 BFGS: 802 19:26:39 -780.764990 14.164314 BFGS: 803 19:26:42 -781.044277 13.720444 BFGS: 804 19:26:44 -781.304471 13.288245 BFGS: 805 19:26:45 -781.547386 12.873846 BFGS: 806 19:26:47 -781.774828 12.473932 BFGS: 807 19:26:48 -781.985795 12.085457 BFGS: 808 19:26:50 -782.183746 11.713126 BFGS: 809 19:26:52 -782.368742 11.351141 BFGS: 810 19:26:53 -782.542283 11.004349 BFGS: 811 19:26:55 -782.704765 10.667219 BFGS: 812 19:26:56 -782.857453 10.343529 BFGS: 813 19:26:58 -782.999470 10.033013 BFGS: 814 19:27:00 -783.134468 9.734308 BFGS: 815 19:27:01 -783.261002 9.440992 BFGS: 816 19:27:03 -783.378818 9.172167 BFGS: 817 19:27:05 -783.490443 8.900699 BFGS: 818 19:27:06 -783.596872 8.644328 BFGS: 819 19:27:08 -783.696970 8.388523 BFGS: 820 19:27:10 -783.792426 8.149077 BFGS: 821 19:27:12 -783.882081 7.908868 BFGS: 822 19:27:13 -783.967827 7.686163 BFGS: 823 19:27:15 -784.048294 7.461427 BFGS: 824 19:27:16 -784.125581 7.260277 BFGS: 825 19:27:18 -784.197834 7.046858 BFGS: 826 19:27:19 -784.264535 6.872955 BFGS: 827 19:27:20 -784.330441 6.679036 BFGS: 828 19:27:22 -784.393223 6.496563 BFGS: 829 19:27:24 -784.452838 6.316035 BFGS: 830 19:27:25 -784.510241 6.146834 BFGS: 831 19:27:27 -784.564388 5.977989 BFGS: 832 19:27:29 -784.616555 5.818897 BFGS: 833 19:27:31 -784.665880 5.660763 BFGS: 834 19:27:33 -784.713610 5.512325 BFGS: 835 19:27:35 -784.758616 5.364204 BFGS: 836 19:27:36 -784.802319 5.225930 BFGS: 837 19:27:38 -784.843462 5.087468 BFGS: 838 19:27:40 -784.883539 4.961970 BFGS: 839 19:27:41 -784.921219 4.942283 BFGS: 840 19:27:43 -784.958040 4.921900 BFGS: 841 19:27:45 -784.992603 4.903051 BFGS: 842 19:27:47 -785.026501 4.883105 BFGS: 843 19:27:48 -785.058251 4.866098 BFGS: 844 19:27:50 -785.090024 4.845322 BFGS: 845 19:27:51 -785.118815 4.829032 BFGS: 846 19:27:53 -785.148148 4.808881 BFGS: 847 19:27:54 -785.174779 4.793457 BFGS: 848 19:27:56 -785.201751 4.773899 BFGS: 849 19:27:57 -785.226437 4.759033 BFGS: 850 19:27:59 -785.251262 4.740177 BFGS: 851 19:28:01 -785.274155 4.725789 BFGS: 852 19:28:02 -785.297056 4.707618 BFGS: 853 19:28:04 -785.318281 4.693730 BFGS: 854 19:28:06 -785.339456 4.676166 BFGS: 855 19:28:08 -785.359130 4.661737 BFGS: 856 19:28:09 -785.378447 4.646512 BFGS: 857 19:28:11 -785.396950 4.632085 BFGS: 858 19:28:13 -785.414914 4.617431 BFGS: 859 19:28:14 -785.432071 4.603697 BFGS: 860 19:28:15 -785.448743 4.589305 BFGS: 861 19:28:17 -785.464635 4.576231 BFGS: 862 19:28:18 -785.480123 4.562066 BFGS: 863 19:28:19 -785.494823 4.549793 BFGS: 864 19:28:21 -785.509236 4.535670 BFGS: 865 19:28:23 -785.522798 4.524475 BFGS: 866 19:28:24 -785.536257 4.509978 BFGS: 867 19:28:26 -785.548705 4.500394 BFGS: 868 19:28:28 -785.561341 4.484775 BFGS: 869 19:28:30 -785.572690 4.477476 BFGS: 870 19:28:31 -785.584577 4.460356 BFGS: 871 19:28:33 -785.594967 4.454744 BFGS: 872 19:28:35 -785.605947 4.438246 BFGS: 873 19:28:36 -785.615649 4.431902 BFGS: 874 19:28:38 -785.625623 4.418239 BFGS: 875 19:28:40 -785.634844 4.409786 BFGS: 876 19:28:42 -785.643808 4.398868 BFGS: 877 19:28:43 -785.652360 4.389880 BFGS: 878 19:28:45 -785.660612 4.379605 BFGS: 879 19:28:46 -785.668503 4.370644 BFGS: 880 19:28:48 -785.676087 4.360968 BFGS: 881 19:28:49 -785.683344 4.352166 BFGS: 882 19:28:50 -785.690305 4.345141 BFGS: 883 19:28:53 -785.697113 4.333529 BFGS: 884 19:28:56 -785.703385 4.326331 BFGS: 885 19:28:58 -785.709586 4.316090 BFGS: 886 19:28:59 -785.715294 4.309647 BFGS: 887 19:29:01 -785.720941 4.299569 BFGS: 888 19:29:02 -785.726114 4.293832 BFGS: 889 19:29:04 -785.731241 4.283729 BFGS: 890 19:29:06 -785.735911 4.278637 BFGS: 891 19:29:08 -785.740542 4.268543 BFGS: 892 19:29:10 -785.744740 4.263943 BFGS: 893 19:29:11 -785.748897 4.254007 BFGS: 894 19:29:13 -785.752654 4.249684 BFGS: 895 19:29:14 -785.756356 4.240080 BFGS: 896 19:29:15 -785.759699 4.235837 BFGS: 897 19:29:16 -785.762970 4.226658 BFGS: 898 19:29:17 -785.765921 4.223490 BFGS: 899 19:29:19 -785.768834 4.212546 BFGS: 900 19:29:20 -785.771380 4.209717 BFGS: 901 19:29:22 -785.773867 4.200398 BFGS: 902 19:29:24 -785.776074 4.204388 BFGS: 903 19:29:25 -785.778180 4.207575 BFGS: 904 19:29:26 -785.780058 4.210930 BFGS: 905 19:29:28 -785.781814 4.213969 BFGS: 906 19:29:29 -785.783370 4.216972 BFGS: 907 19:29:31 -785.784797 4.219815 BFGS: 908 19:29:32 -785.786039 4.222556 BFGS: 909 19:29:33 -785.787151 4.225195 BFGS: 910 19:29:35 -785.788086 4.227712 BFGS: 911 19:29:36 -785.788896 4.230133 BFGS: 912 19:29:38 -785.789531 4.232413 BFGS: 913 19:29:40 -785.790046 4.234507 BFGS: 914 19:29:41 -785.790381 4.236365 BFGS: 915 19:29:43 -785.790559 4.236821 BFGS: 916 19:29:45 -785.790649 4.236495 BFGS: 917 19:29:47 -785.790726 4.233445 BFGS: 918 19:29:49 -785.790809 4.226267 BFGS: 919 19:29:51 -785.790855 4.218303 BFGS: 920 19:29:53 -785.790880 4.211514 BFGS: 921 19:29:55 -785.790898 4.203922 BFGS: 922 19:29:56 -785.790914 4.194938 BFGS: 923 19:29:58 -785.790929 4.184696 BFGS: 924 19:29:59 -785.790937 4.178905 BFGS: 925 19:30:01 -785.790941 4.176593 BFGS: 926 19:30:03 -785.790943 4.176399 BFGS: 927 19:30:05 -785.790944 4.176291 BFGS: 928 19:30:06 -785.790944 4.176346 BFGS: 929 19:30:08 -785.790944 4.176165 BFGS: 930 19:30:10 -785.790945 4.175906 BFGS: 931 19:30:12 -785.790945 4.175690 BFGS: 932 19:30:13 -785.790945 4.175463 BFGS: 933 19:30:15 -785.790945 4.175398 BFGS: 934 19:30:16 -785.790945 4.175338 BFGS: 935 19:30:18 -785.790945 4.175327 BFGS: 936 19:30:19 -785.790945 4.175314 BFGS: 937 19:30:21 -785.790945 4.175307 BFGS: 938 19:30:23 -785.790945 4.175303 BFGS: 939 19:30:24 -785.790945 4.175301 BFGS: 940 19:30:26 -785.790945 4.175305 BFGS: 941 19:30:28 -785.790945 4.175314 BFGS: 942 19:30:30 -785.790946 4.175334 BFGS: 943 19:30:31 -785.790949 4.175366 BFGS: 944 19:30:33 -785.790957 4.175420 BFGS: 945 19:30:35 -785.790976 4.175498 BFGS: 946 19:30:36 -785.791026 4.175604 BFGS: 947 19:30:38 -785.791159 4.175711 BFGS: 948 19:30:40 -785.791505 4.175720 BFGS: 949 19:30:42 -785.792411 4.175290 BFGS: 950 19:30:43 -785.794778 4.173452 BFGS: 951 19:30:45 -785.799111 4.173243 BFGS: 952 19:30:47 -785.806273 4.188869 BFGS: 953 19:30:49 -785.817016 4.199544 BFGS: 954 19:30:50 -785.831851 4.208352 BFGS: 955 19:30:52 -785.851454 4.210781 BFGS: 956 19:30:53 -785.875660 4.208421 BFGS: 957 19:30:55 -785.905146 4.200198 BFGS: 958 19:30:57 -785.939993 4.186058 BFGS: 959 19:30:59 -785.980522 4.165458 BFGS: 960 19:31:00 -786.026834 4.138113 BFGS: 961 19:31:02 -786.079109 4.101414 BFGS: 962 19:31:04 -786.134895 4.063695 BFGS: 963 19:31:05 -786.202692 4.014168 BFGS: 964 19:31:07 -786.271397 3.981957 BFGS: 965 19:31:09 -786.347399 3.956306 BFGS: 966 19:31:10 -786.435324 3.916368 BFGS: 967 19:31:12 -786.522347 3.866852 BFGS: 968 19:31:14 -786.620151 3.803107 BFGS: 969 19:31:15 -786.712614 3.725325 BFGS: 970 19:31:17 -786.817123 3.636999 BFGS: 971 19:31:19 -786.921078 3.532609 BFGS: 972 19:31:21 -787.028058 3.410609 BFGS: 973 19:31:22 -787.133170 3.275123 BFGS: 974 19:31:24 -787.240844 3.132772 BFGS: 975 19:31:26 -787.341227 2.972252 BFGS: 976 19:31:27 -787.447894 2.795162 BFGS: 977 19:31:29 -787.537345 2.603516 BFGS: 978 19:31:31 -787.628405 2.410566 BFGS: 979 19:31:32 -787.699100 2.223232 BFGS: 980 19:31:34 -787.781154 1.999784 BFGS: 981 19:31:36 -787.829512 1.817355 BFGS: 982 19:31:37 -787.900805 1.586091 BFGS: 983 19:31:39 -787.927138 1.426248 BFGS: 984 19:31:41 -787.980300 1.203299 BFGS: 985 19:31:43 -787.996223 1.054742 BFGS: 986 19:31:44 -788.018580 0.871913 BFGS: 987 19:31:46 -788.030544 0.726997 BFGS: 988 19:31:47 -788.040957 0.586476 BFGS: 989 19:31:49 -788.048481 0.450464 BFGS: 990 19:31:51 -788.054035 0.347922 BFGS: 991 19:31:52 -788.057938 0.272829 BFGS: 992 19:31:54 -788.060714 0.203738 BFGS: 993 19:31:56 -788.062768 0.141507 BFGS: 994 19:31:57 -788.064532 0.095460 BFGS: 995 19:31:59 -788.066100 0.102438 BFGS: 996 19:32:00 -788.067538 0.090945 BFGS: 997 19:32:02 -788.068186 0.071110 BFGS: 998 19:32:04 -788.068384 0.029555 BFGS: 999 19:32:05 -788.068428 0.011472 BFGS: 1000 19:32:07 -788.068434 0.001110 BFGS: 1001 19:32:08 -788.068434 0.000264 BFGS: 1002 19:32:10 -788.068434 0.000067 BFGS: 1003 19:32:12 -788.068434 0.000023 BFGS: 1004 19:32:13 -788.068434 0.000008 BFGS: 1005 19:32:15 -788.068434 0.000002 BFGS: 1006 19:32:17 -788.068434 0.000000 BFGS: 1007 19:32:18 -788.068434 0.000000 BFGS: 1008 19:32:20 -788.068434 0.000000 Minimization converged after 1008 steps. Maximum force component: 8.884000916329148e-09 eV/Angstrom Maximum stress component: 1.8746313445213987e-10 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', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.59822021e-16 5.36405525e-01 2.50000000e-01] [5.00000000e-01 3.64055248e-02 2.50000000e-01] [2.63373945e-15 4.63594475e-01 7.50000000e-01] [5.00000000e-01 9.63594475e-01 7.50000000e-01] [9.94943037e-02 2.70698592e-01 3.88730834e-01] [9.00505696e-01 2.70698592e-01 1.11269166e-01] [5.99494304e-01 7.70698592e-01 3.88730834e-01] [4.00505696e-01 7.70698592e-01 1.11269166e-01] [9.00505696e-01 7.29301408e-01 6.11269166e-01] [9.94943037e-02 7.29301408e-01 8.88730834e-01] [4.00505696e-01 2.29301408e-01 6.11269166e-01] [5.99494304e-01 2.29301408e-01 8.88730834e-01] [7.90316806e-01 3.87698928e-01 1.39474458e-01] [2.09683194e-01 3.87698928e-01 3.60525542e-01] [2.90316806e-01 8.87698928e-01 1.39474458e-01] [7.09683194e-01 8.87698928e-01 3.60525542e-01] [2.09683194e-01 6.12301072e-01 8.60525542e-01] [7.90316806e-01 6.12301072e-01 6.39474458e-01] [7.09683194e-01 1.12301072e-01 8.60525542e-01] [2.90316806e-01 1.12301072e-01 6.39474458e-01] [1.96310111e-01 9.27292226e-01 2.96119687e-01] [8.03689889e-01 9.27292226e-01 2.03880313e-01] [6.96310111e-01 4.27292226e-01 2.96119687e-01] [3.03689889e-01 4.27292226e-01 2.03880313e-01] [8.03689889e-01 7.27077743e-02 7.03880313e-01] [1.96310111e-01 7.27077743e-02 7.96119687e-01] [3.03689889e-01 5.72707774e-01 7.03880313e-01] [6.96310111e-01 5.72707774e-01 7.96119687e-01]] cellpar = Cell([[8.436021976772139, 8.223026084287867e-17, -2.3240838935531998], [-2.9817833510379135e-17, 4.519911446555417, 1.5326648158501523e-18], [-6.329497755197372, -4.877662777639261e-17, 6.242103816511341]]) forces = [[ 3.25100507e-26 -4.89572832e-09 -1.71876936e-27] [ 3.25100507e-26 -4.89572832e-09 -1.71876936e-27] [-3.25100507e-26 4.89572832e-09 1.71876936e-27] [-3.25225335e-26 4.89572832e-09 1.73107973e-27] [-8.88400092e-09 5.06296849e-09 -4.15367726e-09] [ 8.88400092e-09 5.06296849e-09 4.15367726e-09] [-8.88400092e-09 5.06296849e-09 -4.15367726e-09] [ 8.88400092e-09 5.06296849e-09 4.15367726e-09] [ 8.88400092e-09 -5.06296849e-09 4.15367726e-09] [-8.88400092e-09 -5.06296849e-09 -4.15367726e-09] [ 8.88400092e-09 -5.06296849e-09 4.15367726e-09] [-8.88400092e-09 -5.06296849e-09 -4.15367726e-09] [ 2.53365731e-09 -2.75327588e-09 -5.19532829e-10] [-2.53365731e-09 -2.75327588e-09 5.19532829e-10] [ 2.53365731e-09 -2.75327588e-09 -5.19532829e-10] [-2.53365731e-09 -2.75327588e-09 5.19532829e-10] [-2.53365731e-09 2.75327588e-09 5.19532829e-10] [ 2.53365731e-09 2.75327588e-09 -5.19532829e-10] [-2.53365731e-09 2.75327588e-09 5.19532829e-10] [ 2.53365731e-09 2.75327588e-09 -5.19532829e-10] [-2.08645538e-09 -2.24007947e-09 8.17195056e-09] [ 2.08645538e-09 -2.24007947e-09 -8.17195056e-09] [-2.08645538e-09 -2.24007947e-09 8.17195056e-09] [ 2.08645538e-09 -2.24007947e-09 -8.17195056e-09] [ 2.08645538e-09 2.24007947e-09 -8.17195056e-09] [-2.08645538e-09 2.24007947e-09 8.17195056e-09] [ 2.08645538e-09 2.24007947e-09 -8.17195056e-09] [-2.08645538e-09 2.24007947e-09 8.17195056e-09]] stress = [ 5.28424646e-11 1.54069917e-10 -1.87463134e-10 6.74158280e-26 -4.02250639e-11 7.28612491e-27] energy per atom = -28.145301230723828 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0