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 16:54:46 427.716918 546.566651 BFGS: 1 16:54:46 124.818115 236.830369 BFGS: 2 16:54:47 51.781991 223.519647 BFGS: 3 16:54:47 10.255976 213.611383 BFGS: 4 16:54:48 -32.658614 197.111032 BFGS: 5 16:54:48 -68.859234 178.410344 BFGS: 6 16:54:49 -103.979474 158.810151 BFGS: 7 16:54:49 -137.950456 139.339618 BFGS: 8 16:54:50 -169.977405 121.176892 BFGS: 9 16:54:50 -196.005607 106.724370 BFGS: 10 16:54:51 -216.686245 95.176247 BFGS: 11 16:54:51 -235.603035 84.585877 BFGS: 12 16:54:52 -253.152110 74.512096 BFGS: 13 16:54:52 -269.870972 65.155922 BFGS: 14 16:54:53 -285.639882 56.571373 BFGS: 15 16:54:54 -300.386802 49.015221 BFGS: 16 16:54:54 -313.986761 42.627997 BFGS: 17 16:54:55 -326.469650 37.479158 BFGS: 18 16:54:55 -338.123690 33.451225 BFGS: 19 16:54:56 -349.636494 30.025941 BFGS: 20 16:54:56 -360.812734 26.305477 BFGS: 21 16:54:57 -371.214700 20.757104 BFGS: 22 16:54:58 -377.010928 19.301004 BFGS: 23 16:54:59 -381.422186 19.374801 BFGS: 24 16:54:59 -385.440552 19.548761 BFGS: 25 16:55:00 -389.465243 19.758827 BFGS: 26 16:55:01 -393.479645 19.977996 BFGS: 27 16:55:01 -397.487776 20.187406 BFGS: 28 16:55:02 -401.464485 20.357169 BFGS: 29 16:55:03 -405.364546 20.484351 BFGS: 30 16:55:03 -409.199218 20.511469 BFGS: 31 16:55:04 -412.940635 20.442476 BFGS: 32 16:55:05 -416.559420 20.268875 BFGS: 33 16:55:05 -420.044531 19.999993 BFGS: 34 16:55:06 -423.402137 19.655432 BFGS: 35 16:55:06 -426.653732 19.261003 BFGS: 36 16:55:07 -429.832008 18.842448 BFGS: 37 16:55:08 -432.968139 18.425361 BFGS: 38 16:55:08 -436.096226 18.029719 BFGS: 39 16:55:09 -439.243953 17.662989 BFGS: 40 16:55:10 -442.335186 17.346349 BFGS: 41 16:55:10 -445.329708 17.087410 BFGS: 42 16:55:10 -448.247026 16.890376 BFGS: 43 16:55:12 -451.099644 16.746767 BFGS: 44 16:55:13 -453.896778 16.658294 BFGS: 45 16:55:14 -456.640059 16.775735 BFGS: 46 16:55:15 -459.326900 17.710822 BFGS: 47 16:55:15 -461.956720 18.645235 BFGS: 48 16:55:16 -464.525725 19.581157 BFGS: 49 16:55:17 -467.032693 20.519477 BFGS: 50 16:55:17 -469.472868 21.469461 BFGS: 51 16:55:18 -471.841066 22.431278 BFGS: 52 16:55:19 -474.137000 23.401510 BFGS: 53 16:55:20 -476.362331 24.386350 BFGS: 54 16:55:20 -478.516914 25.391285 BFGS: 55 16:55:21 -480.606544 26.414822 BFGS: 56 16:55:22 -482.637220 27.459688 BFGS: 57 16:55:22 -484.616398 28.529529 BFGS: 58 16:55:23 -486.551072 29.624423 BFGS: 59 16:55:23 -488.448532 30.748394 BFGS: 60 16:55:24 -490.316642 31.906421 BFGS: 61 16:55:24 -492.161270 33.102043 BFGS: 62 16:55:25 -493.989285 34.336640 BFGS: 63 16:55:25 -495.805547 35.613938 BFGS: 64 16:55:26 -497.611554 36.937122 BFGS: 65 16:55:26 -499.406681 38.307393 BFGS: 66 16:55:27 -501.190950 39.724607 BFGS: 67 16:55:27 -502.964653 41.188726 BFGS: 68 16:55:28 -504.727005 42.700431 BFGS: 69 16:55:28 -506.476480 44.256958 BFGS: 70 16:55:29 -508.211639 45.854778 BFGS: 71 16:55:29 -509.931257 47.491671 BFGS: 72 16:55:30 -511.632649 49.162987 BFGS: 73 16:55:30 -513.312088 50.853526 BFGS: 74 16:55:31 -514.969067 52.558879 BFGS: 75 16:55:32 -516.600958 54.269374 BFGS: 76 16:55:33 -518.207256 55.975609 BFGS: 77 16:55:34 -519.787647 57.668502 BFGS: 78 16:55:35 -521.343485 59.337575 BFGS: 79 16:55:35 -522.872769 60.984968 BFGS: 80 16:55:36 -524.381246 62.606967 BFGS: 81 16:55:37 -525.871218 64.204080 BFGS: 82 16:55:38 -527.346612 65.787562 BFGS: 83 16:55:39 -528.811173 67.356250 BFGS: 84 16:55:40 -530.268946 68.926752 BFGS: 85 16:55:40 -531.722643 70.500808 BFGS: 86 16:55:40 -533.174046 72.085122 BFGS: 87 16:55:41 -534.624131 73.682261 BFGS: 88 16:55:42 -536.073670 75.299167 BFGS: 89 16:55:43 -537.522829 76.930162 BFGS: 90 16:55:44 -538.970591 78.574653 BFGS: 91 16:55:44 -540.417738 80.229691 BFGS: 92 16:55:45 -541.863791 81.893989 BFGS: 93 16:55:46 -543.307893 83.562703 BFGS: 94 16:55:46 -544.749789 85.231569 BFGS: 95 16:55:47 -546.188474 86.896899 BFGS: 96 16:55:48 -547.622693 88.553462 BFGS: 97 16:55:48 -549.050996 90.196724 BFGS: 98 16:55:49 -550.471711 91.817077 BFGS: 99 16:55:50 -551.882416 93.411900 BFGS: 100 16:55:51 -553.281153 94.972394 BFGS: 101 16:55:51 -554.664481 96.488643 BFGS: 102 16:55:52 -556.031781 97.951956 BFGS: 103 16:55:53 -557.378979 99.357317 BFGS: 104 16:55:53 -558.704496 100.696389 BFGS: 105 16:55:54 -560.006294 101.960369 BFGS: 106 16:55:54 -561.282315 103.138227 BFGS: 107 16:55:55 -562.531378 104.228386 BFGS: 108 16:55:56 -563.753102 105.217408 BFGS: 109 16:55:56 -564.947271 106.103224 BFGS: 110 16:55:57 -566.115187 106.881785 BFGS: 111 16:55:57 -567.258366 107.547980 BFGS: 112 16:55:58 -568.379394 108.099959 BFGS: 113 16:55:59 -569.482809 108.544986 BFGS: 114 16:55:59 -570.572661 108.878472 BFGS: 115 16:56:00 -571.653632 109.101070 BFGS: 116 16:56:01 -572.730804 109.220485 BFGS: 117 16:56:01 -573.811105 109.236798 BFGS: 118 16:56:02 -574.899697 109.151938 BFGS: 119 16:56:03 -576.002798 108.958911 BFGS: 120 16:56:03 -577.125570 108.652365 BFGS: 121 16:56:04 -578.277647 108.245973 BFGS: 122 16:56:05 -579.466452 107.704999 BFGS: 123 16:56:06 -580.703064 107.050071 BFGS: 124 16:56:06 -581.994997 106.216939 BFGS: 125 16:56:07 -583.355631 105.244656 BFGS: 126 16:56:08 -584.800486 104.002198 BFGS: 127 16:56:09 -586.349704 102.578214 BFGS: 128 16:56:09 -588.028909 100.698956 BFGS: 129 16:56:09 -589.641920 98.824408 BFGS: 130 16:56:10 -591.130805 96.710536 BFGS: 131 16:56:10 -592.605895 94.673056 BFGS: 132 16:56:10 -593.982202 92.348554 BFGS: 133 16:56:11 -595.395229 90.153540 BFGS: 134 16:56:11 -596.739336 87.678230 BFGS: 135 16:56:11 -598.156199 85.347752 BFGS: 136 16:56:12 -599.544343 82.816855 BFGS: 137 16:56:12 -601.018053 80.421462 BFGS: 138 16:56:13 -602.498922 77.947045 BFGS: 139 16:56:13 -604.057098 75.615074 BFGS: 140 16:56:14 -605.628370 73.319368 BFGS: 141 16:56:14 -607.066697 71.418685 BFGS: 142 16:56:15 -608.415712 69.726800 BFGS: 143 16:56:15 -609.707461 68.238099 BFGS: 144 16:56:16 -610.956836 66.874502 BFGS: 145 16:56:16 -612.176317 65.628357 BFGS: 146 16:56:17 -613.372622 64.465576 BFGS: 147 16:56:17 -614.549980 63.378499 BFGS: 148 16:56:18 -615.711786 62.345969 BFGS: 149 16:56:18 -616.860424 61.365336 BFGS: 150 16:56:19 -617.996246 60.430638 BFGS: 151 16:56:19 -619.120914 59.529185 BFGS: 152 16:56:19 -620.235215 58.664173 BFGS: 153 16:56:20 -621.339394 57.824040 BFGS: 154 16:56:20 -622.433791 57.011180 BFGS: 155 16:56:20 -623.517425 56.216699 BFGS: 156 16:56:21 -624.591126 55.445865 BFGS: 157 16:56:21 -625.654619 54.689953 BFGS: 158 16:56:21 -626.707855 53.950163 BFGS: 159 16:56:22 -627.750307 53.224720 BFGS: 160 16:56:22 -628.781972 52.514264 BFGS: 161 16:56:23 -629.802929 51.812423 BFGS: 162 16:56:23 -630.812732 51.121522 BFGS: 163 16:56:24 -631.811399 50.436322 BFGS: 164 16:56:25 -632.799324 49.763050 BFGS: 165 16:56:25 -633.775165 49.097188 BFGS: 166 16:56:26 -634.738938 48.439370 BFGS: 167 16:56:26 -635.690604 47.785819 BFGS: 168 16:56:26 -636.629992 47.141972 BFGS: 169 16:56:27 -637.557579 46.492852 BFGS: 170 16:56:27 -638.472878 45.857563 BFGS: 171 16:56:28 -639.374722 45.225202 BFGS: 172 16:56:28 -640.263822 44.600303 BFGS: 173 16:56:28 -641.139652 43.977570 BFGS: 174 16:56:29 -642.002063 43.356902 BFGS: 175 16:56:29 -642.851241 42.740070 BFGS: 176 16:56:30 -643.687128 42.125361 BFGS: 177 16:56:30 -644.509675 41.514190 BFGS: 178 16:56:30 -645.319195 40.903098 BFGS: 179 16:56:31 -646.115359 40.296584 BFGS: 180 16:56:31 -646.898086 39.687758 BFGS: 181 16:56:32 -647.667429 39.081272 BFGS: 182 16:56:32 -648.423392 38.475034 BFGS: 183 16:56:32 -649.165751 37.868963 BFGS: 184 16:56:32 -649.894637 37.263138 BFGS: 185 16:56:33 -650.610054 36.657949 BFGS: 186 16:56:33 -651.311899 36.050952 BFGS: 187 16:56:34 -652.000345 35.443688 BFGS: 188 16:56:34 -652.675088 34.834206 BFGS: 189 16:56:35 -653.335995 34.224166 BFGS: 190 16:56:35 -653.983319 33.610797 BFGS: 191 16:56:35 -654.616722 32.995717 BFGS: 192 16:56:36 -655.236234 32.380271 BFGS: 193 16:56:36 -655.842141 31.763820 BFGS: 194 16:56:36 -656.434045 31.143283 BFGS: 195 16:56:37 -657.011211 30.517445 BFGS: 196 16:56:37 -657.574313 29.887177 BFGS: 197 16:56:38 -658.122695 29.253318 BFGS: 198 16:56:38 -658.655810 28.614236 BFGS: 199 16:56:38 -659.173312 27.970005 BFGS: 200 16:56:39 -659.674940 27.321855 BFGS: 201 16:56:39 -660.160325 26.665384 BFGS: 202 16:56:40 -660.628960 26.002685 BFGS: 203 16:56:40 -661.080399 25.332860 BFGS: 204 16:56:41 -661.514418 24.657515 BFGS: 205 16:56:41 -661.930360 23.972819 BFGS: 206 16:56:41 -662.327490 23.278272 BFGS: 207 16:56:42 -662.705517 22.574312 BFGS: 208 16:56:42 -663.063472 21.858343 BFGS: 209 16:56:43 -663.401191 21.132059 BFGS: 210 16:56:43 -663.718260 20.396409 BFGS: 211 16:56:43 -664.013684 19.647352 BFGS: 212 16:56:44 -664.286659 18.887347 BFGS: 213 16:56:44 -664.534677 18.123168 BFGS: 214 16:56:45 -664.758051 17.352048 BFGS: 215 16:56:45 -664.957486 16.576716 BFGS: 216 16:56:46 -665.134114 16.008990 BFGS: 217 16:56:46 -665.288479 15.740069 BFGS: 218 16:56:47 -665.422453 15.472797 BFGS: 219 16:56:47 -665.538041 15.208166 BFGS: 220 16:56:47 -665.637805 14.951012 BFGS: 221 16:56:48 -665.725241 14.703979 BFGS: 222 16:56:48 -665.807304 14.474251 BFGS: 223 16:56:48 -665.896452 14.278767 BFGS: 224 16:56:49 -666.002311 14.153220 BFGS: 225 16:56:49 -666.130796 14.089566 BFGS: 226 16:56:49 -666.283526 14.064299 BFGS: 227 16:56:50 -666.457128 14.061161 BFGS: 228 16:56:50 -666.647665 14.070131 BFGS: 229 16:56:50 -666.851844 14.085315 BFGS: 230 16:56:51 -667.067040 14.102981 BFGS: 231 16:56:51 -667.291245 14.120921 BFGS: 232 16:56:51 -667.522893 14.137676 BFGS: 233 16:56:51 -667.760777 14.152373 BFGS: 234 16:56:52 -668.003943 14.164412 BFGS: 235 16:56:52 -668.251641 14.173422 BFGS: 236 16:56:53 -668.503272 14.179138 BFGS: 237 16:56:53 -668.758354 14.181384 BFGS: 238 16:56:54 -669.016669 14.180025 BFGS: 239 16:56:54 -669.277190 14.173623 BFGS: 240 16:56:55 -669.540184 14.162056 BFGS: 241 16:56:55 -669.805530 14.149385 BFGS: 242 16:56:56 -670.072955 14.132735 BFGS: 243 16:56:56 -670.342306 14.112310 BFGS: 244 16:56:57 -670.613416 14.088010 BFGS: 245 16:56:57 -670.886160 14.059812 BFGS: 246 16:56:57 -671.160413 14.027706 BFGS: 247 16:56:58 -671.436072 13.991695 BFGS: 248 16:56:58 -671.713124 13.951801 BFGS: 249 16:56:58 -671.992030 13.909848 BFGS: 250 16:56:59 -672.271876 13.862566 BFGS: 251 16:56:59 -672.552683 13.811312 BFGS: 252 16:56:59 -672.834431 13.758658 BFGS: 253 16:57:00 -673.116526 13.698482 BFGS: 254 16:57:00 -673.399238 13.643113 BFGS: 255 16:57:00 -673.683338 13.577272 BFGS: 256 16:57:01 -673.968167 13.508624 BFGS: 257 16:57:01 -674.253505 13.436162 BFGS: 258 16:57:01 -674.539402 13.360218 BFGS: 259 16:57:02 -674.825808 13.286481 BFGS: 260 16:57:02 -675.112380 13.205676 BFGS: 261 16:57:03 -675.399284 13.120949 BFGS: 262 16:57:03 -675.686537 13.033201 BFGS: 263 16:57:03 -675.974061 12.942706 BFGS: 264 16:57:03 -676.261799 12.849512 BFGS: 265 16:57:03 -676.549684 12.753769 BFGS: 266 16:57:04 -676.837737 12.656543 BFGS: 267 16:57:04 -677.125100 12.553826 BFGS: 268 16:57:05 -677.412702 12.451156 BFGS: 269 16:57:05 -677.700280 12.346806 BFGS: 270 16:57:05 -677.987853 12.240341 BFGS: 271 16:57:05 -678.275206 12.131878 BFGS: 272 16:57:06 -678.562455 12.019701 BFGS: 273 16:57:06 -678.849312 11.908703 BFGS: 274 16:57:06 -679.135896 11.794864 BFGS: 275 16:57:07 -679.422180 11.682185 BFGS: 276 16:57:07 -679.708612 11.567610 BFGS: 277 16:57:07 -679.994587 11.558119 BFGS: 278 16:57:07 -680.280617 11.567528 BFGS: 279 16:57:08 -680.566350 11.580475 BFGS: 280 16:57:08 -680.851335 11.592010 BFGS: 281 16:57:09 -681.135621 11.603267 BFGS: 282 16:57:09 -681.419220 11.614054 BFGS: 283 16:57:10 -681.702148 11.624790 BFGS: 284 16:57:10 -681.984417 11.635536 BFGS: 285 16:57:11 -682.266130 11.648801 BFGS: 286 16:57:11 -682.547452 11.658133 BFGS: 287 16:57:11 -682.827975 11.673183 BFGS: 288 16:57:12 -683.108047 11.685411 BFGS: 289 16:57:12 -683.387704 11.701558 BFGS: 290 16:57:13 -683.666608 11.715483 BFGS: 291 16:57:13 -683.945100 11.734369 BFGS: 292 16:57:13 -684.222118 11.750271 BFGS: 293 16:57:14 -684.494126 11.769515 BFGS: 294 16:57:14 -684.761110 11.789147 BFGS: 295 16:57:14 -685.023455 11.812911 BFGS: 296 16:57:15 -685.281222 11.834963 BFGS: 297 16:57:15 -685.534715 11.862945 BFGS: 298 16:57:15 -685.784343 11.888070 BFGS: 299 16:57:16 -686.029994 11.916082 BFGS: 300 16:57:16 -686.271938 11.948022 BFGS: 301 16:57:16 -686.510536 11.981545 BFGS: 302 16:57:17 -686.746103 12.017518 BFGS: 303 16:57:17 -686.979058 12.057328 BFGS: 304 16:57:17 -687.209429 12.097954 BFGS: 305 16:57:18 -687.437827 12.142852 BFGS: 306 16:57:18 -687.664473 12.189062 BFGS: 307 16:57:18 -687.889832 12.239544 BFGS: 308 16:57:19 -688.114240 12.292225 BFGS: 309 16:57:19 -688.338175 12.348837 BFGS: 310 16:57:19 -688.561856 12.408607 BFGS: 311 16:57:20 -688.785846 12.471327 BFGS: 312 16:57:21 -689.010580 12.537648 BFGS: 313 16:57:21 -689.236570 12.608123 BFGS: 314 16:57:21 -689.464184 12.716861 BFGS: 315 16:57:21 -689.693370 12.896247 BFGS: 316 16:57:22 -689.925470 13.076847 BFGS: 317 16:57:22 -690.160338 13.255368 BFGS: 318 16:57:22 -690.399103 13.433338 BFGS: 319 16:57:23 -690.641470 13.612495 BFGS: 320 16:57:23 -690.888651 13.790854 BFGS: 321 16:57:23 -691.140947 13.972483 BFGS: 322 16:57:24 -691.398968 14.146685 BFGS: 323 16:57:24 -691.663079 14.324270 BFGS: 324 16:57:24 -691.934090 14.500949 BFGS: 325 16:57:25 -692.212434 14.676613 BFGS: 326 16:57:25 -692.498728 14.852556 BFGS: 327 16:57:25 -692.792994 15.026903 BFGS: 328 16:57:25 -693.096297 15.206565 BFGS: 329 16:57:25 -693.409122 15.379470 BFGS: 330 16:57:25 -693.732392 15.552318 BFGS: 331 16:57:25 -694.065671 15.724745 BFGS: 332 16:57:25 -694.410258 15.897853 BFGS: 333 16:57:25 -694.766086 16.066196 BFGS: 334 16:57:26 -695.133284 16.236483 BFGS: 335 16:57:26 -695.513252 16.405430 BFGS: 336 16:57:26 -695.896966 16.568921 BFGS: 337 16:57:26 -696.262551 16.719433 BFGS: 338 16:57:27 -696.612573 16.849717 BFGS: 339 16:57:27 -696.950145 16.976141 BFGS: 340 16:57:28 -697.277059 17.092981 BFGS: 341 16:57:28 -697.595066 17.205166 BFGS: 342 16:57:28 -697.905088 17.306102 BFGS: 343 16:57:29 -698.208354 17.401700 BFGS: 344 16:57:29 -698.505914 17.490719 BFGS: 345 16:57:29 -698.798493 17.574317 BFGS: 346 16:57:29 -699.086444 17.654500 BFGS: 347 16:57:29 -699.370666 17.730179 BFGS: 348 16:57:30 -699.651672 17.803020 BFGS: 349 16:57:30 -699.929682 17.870802 BFGS: 350 16:57:30 -700.205363 17.939185 BFGS: 351 16:57:30 -700.478064 18.001943 BFGS: 352 16:57:30 -700.748826 18.061282 BFGS: 353 16:57:31 -701.017804 18.117670 BFGS: 354 16:57:31 -701.285217 18.172828 BFGS: 355 16:57:31 -701.551168 18.224022 BFGS: 356 16:57:31 -701.815869 18.272768 BFGS: 357 16:57:31 -702.079399 18.319233 BFGS: 358 16:57:31 -702.341995 18.367554 BFGS: 359 16:57:31 -702.603405 18.410471 BFGS: 360 16:57:31 -702.863897 18.452991 BFGS: 361 16:57:31 -703.123465 18.491603 BFGS: 362 16:57:31 -703.382592 18.530421 BFGS: 363 16:57:31 -703.640882 18.570350 BFGS: 364 16:57:31 -703.898164 18.604065 BFGS: 365 16:57:31 -704.154937 18.635577 BFGS: 366 16:57:31 -704.411388 18.669023 BFGS: 367 16:57:31 -704.666710 18.696922 BFGS: 368 16:57:32 -704.921499 18.723067 BFGS: 369 16:57:32 -705.176067 18.750218 BFGS: 370 16:57:32 -705.429915 18.768171 BFGS: 371 16:57:32 -705.683453 18.788905 BFGS: 372 16:57:32 -705.936581 18.807807 BFGS: 373 16:57:32 -706.189210 18.824950 BFGS: 374 16:57:32 -706.441349 18.840271 BFGS: 375 16:57:32 -706.692954 18.853796 BFGS: 376 16:57:32 -706.944002 18.865512 BFGS: 377 16:57:32 -707.194517 18.878357 BFGS: 378 16:57:32 -707.444141 18.886527 BFGS: 379 16:57:32 -707.693132 18.892968 BFGS: 380 16:57:32 -707.941499 18.899004 BFGS: 381 16:57:32 -708.189015 18.901644 BFGS: 382 16:57:32 -708.435661 18.903196 BFGS: 383 16:57:32 -708.681485 18.902697 BFGS: 384 16:57:33 -708.926440 18.901041 BFGS: 385 16:57:33 -709.170467 18.896053 BFGS: 386 16:57:33 -709.413443 18.889670 BFGS: 387 16:57:33 -709.655388 18.886165 BFGS: 388 16:57:33 -709.895993 18.876525 BFGS: 389 16:57:33 -710.135373 18.864197 BFGS: 390 16:57:33 -710.373370 18.850833 BFGS: 391 16:57:33 -710.610076 18.841393 BFGS: 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26.495440 BFGS: 733 16:58:03 -759.709675 26.574596 BFGS: 734 16:58:03 -759.710231 26.643142 BFGS: 735 16:58:03 -759.710503 26.682655 BFGS: 736 16:58:03 -759.710646 26.699962 BFGS: 737 16:58:04 -759.710733 26.708710 BFGS: 738 16:58:04 -759.710791 26.711194 BFGS: 739 16:58:04 -759.710836 26.709727 BFGS: 740 16:58:04 -759.710864 26.705359 BFGS: 741 16:58:04 -759.710881 26.700093 BFGS: 742 16:58:04 -759.710893 26.695139 BFGS: 743 16:58:05 -759.710901 26.691037 BFGS: 744 16:58:05 -759.710906 26.688768 BFGS: 745 16:58:05 -759.710908 26.688185 BFGS: 746 16:58:05 -759.710910 26.688381 BFGS: 747 16:58:06 -759.710910 26.688914 BFGS: 748 16:58:06 -759.710910 26.689316 BFGS: 749 16:58:06 -759.710910 26.689853 BFGS: 750 16:58:06 -759.710910 26.689947 BFGS: 751 16:58:06 -759.710910 26.690513 BFGS: 752 16:58:07 -759.710910 26.690745 BFGS: 753 16:58:07 -759.710911 26.691338 BFGS: 754 16:58:07 -759.710911 26.692058 BFGS: 755 16:58:07 -759.710912 26.693312 BFGS: 756 16:58:08 -759.710915 26.695215 BFGS: 757 16:58:08 -759.710922 26.698353 BFGS: 758 16:58:08 -759.710942 26.703334 BFGS: 759 16:58:08 -759.710992 26.711430 BFGS: 760 16:58:08 -759.711124 26.724409 BFGS: 761 16:58:09 -759.711470 26.745340 BFGS: 762 16:58:09 -759.712374 26.778818 BFGS: 763 16:58:09 -759.714759 26.832181 BFGS: 764 16:58:09 -759.721020 26.916778 BFGS: 765 16:58:09 -759.735978 27.030738 BFGS: 766 16:58:09 -759.780053 27.233106 BFGS: 767 16:58:09 -759.863504 27.421880 BFGS: 768 16:58:09 -759.999895 27.572855 BFGS: 769 16:58:10 -760.201871 27.688908 BFGS: 770 16:58:10 -760.481163 27.750787 BFGS: 771 16:58:10 -760.842890 27.766066 BFGS: 772 16:58:11 -761.291080 27.728010 BFGS: 773 16:58:11 -761.826554 27.639325 BFGS: 774 16:58:11 -762.439302 27.503931 BFGS: 775 16:58:12 -763.117809 27.325116 BFGS: 776 16:58:12 -763.866663 27.096913 BFGS: 777 16:58:12 -764.675227 26.823232 BFGS: 778 16:58:12 -765.532450 26.503206 BFGS: 779 16:58:13 -766.420683 26.147964 BFGS: 780 16:58:13 -767.332744 25.748061 BFGS: 781 16:58:13 -768.244004 25.322375 BFGS: 782 16:58:13 -769.147249 24.865587 BFGS: 783 16:58:14 -770.035663 24.377760 BFGS: 784 16:58:14 -770.892723 23.878662 BFGS: 785 16:58:14 -771.726212 23.347034 BFGS: 786 16:58:14 -772.522036 22.802692 BFGS: 787 16:58:15 -773.284579 22.252263 BFGS: 788 16:58:15 -774.032297 21.671111 BFGS: 789 16:58:15 -774.731238 21.091300 BFGS: 790 16:58:16 -775.384623 20.525886 BFGS: 791 16:58:16 -776.008998 19.945391 BFGS: 792 16:58:16 -776.594416 19.373524 BFGS: 793 16:58:16 -777.146787 18.814946 BFGS: 794 16:58:17 -777.665292 18.245042 BFGS: 795 16:58:17 -778.152185 17.692160 BFGS: 796 16:58:17 -778.608018 17.142850 BFGS: 797 16:58:18 -779.034031 16.611410 BFGS: 798 16:58:18 -779.431390 16.089107 BFGS: 799 16:58:18 -779.799715 15.592389 BFGS: 800 16:58:19 -780.144097 15.100151 BFGS: 801 16:58:19 -780.465534 14.626702 BFGS: 802 16:58:19 -780.765016 14.164269 BFGS: 803 16:58:20 -781.044303 13.720399 BFGS: 804 16:58:20 -781.304497 13.288199 BFGS: 805 16:58:20 -781.547411 12.873800 BFGS: 806 16:58:20 -781.774853 12.473885 BFGS: 807 16:58:20 -781.985820 12.085410 BFGS: 808 16:58:20 -782.183770 11.713079 BFGS: 809 16:58:21 -782.368766 11.351094 BFGS: 810 16:58:21 -782.542306 11.004301 BFGS: 811 16:58:21 -782.704787 10.667171 BFGS: 812 16:58:21 -782.857475 10.343481 BFGS: 813 16:58:21 -782.999492 10.032966 BFGS: 814 16:58:21 -783.134489 9.734260 BFGS: 815 16:58:21 -783.261023 9.440944 BFGS: 816 16:58:21 -783.378838 9.172119 BFGS: 817 16:58:21 -783.490462 8.900652 BFGS: 818 16:58:21 -783.596891 8.644281 BFGS: 819 16:58:21 -783.696989 8.388476 BFGS: 820 16:58:21 -783.792444 8.149031 BFGS: 821 16:58:21 -783.882098 7.908822 BFGS: 822 16:58:21 -783.967843 7.686118 BFGS: 823 16:58:22 -784.048310 7.461382 BFGS: 824 16:58:22 -784.125596 7.260233 BFGS: 825 16:58:22 -784.197849 7.046813 BFGS: 826 16:58:22 -784.264549 6.872912 BFGS: 827 16:58:22 -784.330455 6.678992 BFGS: 828 16:58:22 -784.393237 6.496520 BFGS: 829 16:58:22 -784.452851 6.315993 BFGS: 830 16:58:22 -784.510253 6.146793 BFGS: 831 16:58:22 -784.564400 5.977948 BFGS: 832 16:58:22 -784.616566 5.818856 BFGS: 833 16:58:22 -784.665891 5.660724 BFGS: 834 16:58:22 -784.713621 5.512286 BFGS: 835 16:58:22 -784.758626 5.364166 BFGS: 836 16:58:22 -784.802329 5.225893 BFGS: 837 16:58:22 -784.843471 5.087431 BFGS: 838 16:58:22 -784.883548 4.961966 BFGS: 839 16:58:23 -784.921227 4.942280 BFGS: 840 16:58:23 -784.958048 4.921897 BFGS: 841 16:58:23 -784.992611 4.903048 BFGS: 842 16:58:23 -785.026508 4.883102 BFGS: 843 16:58:23 -785.058258 4.866095 BFGS: 844 16:58:23 -785.090031 4.845319 BFGS: 845 16:58:23 -785.118821 4.829029 BFGS: 846 16:58:23 -785.148154 4.808879 BFGS: 847 16:58:23 -785.174784 4.793454 BFGS: 848 16:58:23 -785.201756 4.773896 BFGS: 849 16:58:23 -785.226442 4.759030 BFGS: 850 16:58:23 -785.251266 4.740174 BFGS: 851 16:58:23 -785.274159 4.725787 BFGS: 852 16:58:23 -785.297059 4.707616 BFGS: 853 16:58:23 -785.318285 4.693728 BFGS: 854 16:58:23 -785.339459 4.676164 BFGS: 855 16:58:24 -785.359133 4.661735 BFGS: 856 16:58:24 -785.378450 4.646510 BFGS: 857 16:58:24 -785.396952 4.632084 BFGS: 858 16:58:24 -785.414916 4.617430 BFGS: 859 16:58:24 -785.432072 4.603696 BFGS: 860 16:58:24 -785.448744 4.589304 BFGS: 861 16:58:24 -785.464636 4.576230 BFGS: 862 16:58:24 -785.480123 4.562065 BFGS: 863 16:58:24 -785.494823 4.549792 BFGS: 864 16:58:24 -785.509236 4.535670 BFGS: 865 16:58:24 -785.522798 4.524475 BFGS: 866 16:58:24 -785.536256 4.509977 BFGS: 867 16:58:24 -785.548704 4.500393 BFGS: 868 16:58:24 -785.561340 4.484775 BFGS: 869 16:58:24 -785.572689 4.477476 BFGS: 870 16:58:24 -785.584576 4.460356 BFGS: 871 16:58:25 -785.594965 4.454744 BFGS: 872 16:58:25 -785.605945 4.438246 BFGS: 873 16:58:25 -785.615647 4.431902 BFGS: 874 16:58:25 -785.625620 4.418239 BFGS: 875 16:58:25 -785.634842 4.409787 BFGS: 876 16:58:26 -785.643806 4.398869 BFGS: 877 16:58:26 -785.652358 4.389881 BFGS: 878 16:58:26 -785.660609 4.379607 BFGS: 879 16:58:26 -785.668499 4.370645 BFGS: 880 16:58:26 -785.676084 4.360969 BFGS: 881 16:58:27 -785.683340 4.352168 BFGS: 882 16:58:27 -785.690301 4.345143 BFGS: 883 16:58:27 -785.697109 4.333531 BFGS: 884 16:58:27 -785.703380 4.326333 BFGS: 885 16:58:28 -785.709582 4.316092 BFGS: 886 16:58:28 -785.715289 4.309649 BFGS: 887 16:58:28 -785.720936 4.299571 BFGS: 888 16:58:28 -785.726109 4.293834 BFGS: 889 16:58:29 -785.731236 4.283731 BFGS: 890 16:58:29 -785.735906 4.278640 BFGS: 891 16:58:30 -785.740537 4.268545 BFGS: 892 16:58:30 -785.744735 4.263946 BFGS: 893 16:58:30 -785.748891 4.254010 BFGS: 894 16:58:31 -785.752648 4.249687 BFGS: 895 16:58:31 -785.756350 4.240082 BFGS: 896 16:58:31 -785.759692 4.235840 BFGS: 897 16:58:32 -785.762964 4.226661 BFGS: 898 16:58:32 -785.765915 4.223493 BFGS: 899 16:58:32 -785.768828 4.212549 BFGS: 900 16:58:32 -785.771374 4.209720 BFGS: 901 16:58:33 -785.773860 4.200409 BFGS: 902 16:58:33 -785.776067 4.204399 BFGS: 903 16:58:33 -785.778173 4.207586 BFGS: 904 16:58:34 -785.780051 4.210941 BFGS: 905 16:58:34 -785.781806 4.213980 BFGS: 906 16:58:34 -785.783362 4.216982 BFGS: 907 16:58:34 -785.784789 4.219825 BFGS: 908 16:58:35 -785.786031 4.222566 BFGS: 909 16:58:35 -785.787143 4.225205 BFGS: 910 16:58:35 -785.788078 4.227722 BFGS: 911 16:58:35 -785.788888 4.230143 BFGS: 912 16:58:35 -785.789522 4.232422 BFGS: 913 16:58:35 -785.790037 4.234515 BFGS: 914 16:58:36 -785.790372 4.236372 BFGS: 915 16:58:36 -785.790551 4.236827 BFGS: 916 16:58:36 -785.790641 4.236499 BFGS: 917 16:58:36 -785.790718 4.233446 BFGS: 918 16:58:36 -785.790801 4.226263 BFGS: 919 16:58:36 -785.790846 4.218300 BFGS: 920 16:58:36 -785.790872 4.211510 BFGS: 921 16:58:37 -785.790889 4.203917 BFGS: 922 16:58:37 -785.790906 4.194931 BFGS: 923 16:58:37 -785.790920 4.184690 BFGS: 924 16:58:37 -785.790928 4.178903 BFGS: 925 16:58:37 -785.790932 4.176593 BFGS: 926 16:58:37 -785.790934 4.176400 BFGS: 927 16:58:37 -785.790935 4.176292 BFGS: 928 16:58:38 -785.790936 4.176346 BFGS: 929 16:58:38 -785.790936 4.176166 BFGS: 930 16:58:38 -785.790936 4.175907 BFGS: 931 16:58:38 -785.790936 4.175691 BFGS: 932 16:58:39 -785.790936 4.175464 BFGS: 933 16:58:39 -785.790936 4.175399 BFGS: 934 16:58:39 -785.790936 4.175340 BFGS: 935 16:58:39 -785.790936 4.175330 BFGS: 936 16:58:40 -785.790936 4.175318 BFGS: 937 16:58:40 -785.790936 4.175312 BFGS: 938 16:58:40 -785.790936 4.175310 BFGS: 939 16:58:41 -785.790936 4.175311 BFGS: 940 16:58:41 -785.790936 4.175317 BFGS: 941 16:58:41 -785.790937 4.175331 BFGS: 942 16:58:41 -785.790938 4.175358 BFGS: 943 16:58:42 -785.790940 4.175402 BFGS: 944 16:58:42 -785.790947 4.175475 BFGS: 945 16:58:42 -785.790965 4.175583 BFGS: 946 16:58:42 -785.791012 4.175740 BFGS: 947 16:58:42 -785.791135 4.175932 BFGS: 948 16:58:43 -785.791458 4.176092 BFGS: 949 16:58:43 -785.792301 4.175937 BFGS: 950 16:58:43 -785.794504 4.174622 BFGS: 951 16:58:44 -785.798606 4.171350 BFGS: 952 16:58:44 -785.805394 4.186359 BFGS: 953 16:58:45 -785.815598 4.197084 BFGS: 954 16:58:45 -785.829725 4.206124 BFGS: 955 16:58:45 -785.848414 4.208988 BFGS: 956 16:58:46 -785.871522 4.207267 BFGS: 957 16:58:46 -785.899692 4.199929 BFGS: 958 16:58:47 -785.933008 4.186933 BFGS: 959 16:58:47 -785.971777 4.167769 BFGS: 960 16:58:47 -786.016099 4.142173 BFGS: 961 16:58:47 -786.066145 4.109706 BFGS: 962 16:58:48 -786.121972 4.067889 BFGS: 963 16:58:48 -786.180940 4.030150 BFGS: 964 16:58:48 -786.252380 3.983895 BFGS: 965 16:58:49 -786.323594 3.959026 BFGS: 966 16:58:49 -786.405036 3.923065 BFGS: 967 16:58:49 -786.492286 3.880690 BFGS: 968 16:58:50 -786.583705 3.821736 BFGS: 969 16:58:50 -786.677607 3.750515 BFGS: 970 16:58:50 -786.771933 3.668983 BFGS: 971 16:58:51 -786.882697 3.571924 BFGS: 972 16:58:51 -786.977159 3.460458 BFGS: 973 16:58:52 -787.089223 3.333792 BFGS: 974 16:58:52 -787.190925 3.197083 BFGS: 975 16:58:52 -787.298311 3.045971 BFGS: 976 16:58:52 -787.390467 2.888064 BFGS: 977 16:58:53 -787.497685 2.693295 BFGS: 978 16:58:53 -787.576379 2.518693 BFGS: 979 16:58:54 -787.672996 2.308256 BFGS: 980 16:58:54 -787.729085 2.134776 BFGS: 981 16:58:54 -787.813909 1.924380 BFGS: 982 16:58:55 -787.847592 1.767629 BFGS: 983 16:58:55 -787.916285 1.550763 BFGS: 984 16:58:55 -787.941862 1.391139 BFGS: 985 16:58:55 -787.978397 1.193291 BFGS: 986 16:58:56 -787.998034 1.033825 BFGS: 987 16:58:56 -788.017939 0.866279 BFGS: 988 16:58:56 -788.030750 0.725795 BFGS: 989 16:58:57 -788.042483 0.573557 BFGS: 990 16:58:57 -788.049777 0.436798 BFGS: 991 16:58:57 -788.055691 0.327522 BFGS: 992 16:58:57 -788.059177 0.253514 BFGS: 993 16:58:57 -788.061880 0.182029 BFGS: 994 16:58:58 -788.063523 0.122293 BFGS: 995 16:58:58 -788.065267 0.104310 BFGS: 996 16:58:58 -788.066541 0.100068 BFGS: 997 16:58:58 -788.067881 0.082679 BFGS: 998 16:58:58 -788.068295 0.055119 BFGS: 999 16:58:59 -788.068433 0.005592 BFGS: 1000 16:58:59 -788.068434 0.000939 BFGS: 1001 16:58:59 -788.068434 0.000368 BFGS: 1002 16:59:00 -788.068434 0.000057 BFGS: 1003 16:59:00 -788.068434 0.000022 BFGS: 1004 16:59:00 -788.068434 0.000009 BFGS: 1005 16:59:00 -788.068434 0.000003 BFGS: 1006 16:59:01 -788.068434 0.000000 BFGS: 1007 16:59:01 -788.068434 0.000000 BFGS: 1008 16:59:01 -788.068434 0.000000 BFGS: 1009 16:59:02 -788.068434 0.000000 Minimization converged after 1009 steps. Maximum force component: 3.923053541960223e-09 eV/Angstrom Maximum stress component: 7.754226325807369e-11 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. 0.53640552 0.25 ] [0.5 0.03640552 0.25 ] [1. 0.46359448 0.75 ] [0.5 0.96359448 0.75 ] [0.0994943 0.27069859 0.38873083] [0.9005057 0.27069859 0.11126917] [0.5994943 0.77069859 0.38873083] [0.4005057 0.77069859 0.11126917] [0.9005057 0.72930141 0.61126917] [0.0994943 0.72930141 0.88873083] [0.4005057 0.22930141 0.61126917] [0.5994943 0.22930141 0.88873083] [0.79031681 0.38769893 0.13947446] [0.20968319 0.38769893 0.36052554] [0.29031681 0.88769893 0.13947446] [0.70968319 0.88769893 0.36052554] [0.20968319 0.61230107 0.86052554] [0.79031681 0.61230107 0.63947446] [0.70968319 0.11230107 0.86052554] [0.29031681 0.11230107 0.63947446] [0.19631011 0.92729223 0.29611969] [0.80368989 0.92729223 0.20388031] [0.69631011 0.42729223 0.29611969] [0.30368989 0.42729223 0.20388031] [0.80368989 0.07270777 0.70388031] [0.19631011 0.07270777 0.79611969] [0.30368989 0.57270777 0.70388031] [0.69631011 0.57270777 0.79611969]] cellpar = Cell([[8.432973356785965, 1.127483200155703e-16, -2.3351216454664896], [-8.323926834642085e-17, 4.5199114465626895, -3.099836012171496e-18], [-6.321323649230846, -9.873822399089272e-17, 6.250381525168968]]) forces = [[ 5.76429433e-26 -3.13002510e-09 2.14662713e-27] [ 5.76429433e-26 -3.13002510e-09 2.14662713e-27] [-5.76429433e-26 3.13002510e-09 -2.14662713e-27] [-5.76828364e-26 3.13002510e-09 -2.10718167e-27] [-3.92305354e-09 2.05111996e-09 -2.43396270e-09] [ 3.92305354e-09 2.05111996e-09 2.43396270e-09] [-3.92305354e-09 2.05111996e-09 -2.43396270e-09] [ 3.92305354e-09 2.05111996e-09 2.43396270e-09] [ 3.92305354e-09 -2.05111996e-09 2.43396270e-09] [-3.92305354e-09 -2.05111996e-09 -2.43396270e-09] [ 3.92305354e-09 -2.05111996e-09 2.43396270e-09] [-3.92305354e-09 -2.05111996e-09 -2.43396270e-09] [ 1.33324351e-09 -9.29164739e-10 -6.16388695e-12] [-1.33324351e-09 -9.29164739e-10 6.16388695e-12] [ 1.33324351e-09 -9.29164739e-10 -6.16388695e-12] [-1.33324351e-09 -9.29164739e-10 6.16388695e-12] [-1.33324351e-09 9.29164739e-10 6.16388695e-12] [ 1.33324351e-09 9.29164739e-10 -6.16388695e-12] [-1.33324351e-09 9.29164739e-10 6.16388695e-12] [ 1.33324351e-09 9.29164739e-10 -6.16388695e-12] [-1.26099289e-09 -5.34081559e-10 3.31187129e-09] [ 1.26099289e-09 -5.34081559e-10 -3.31187129e-09] [-1.26099289e-09 -5.34081559e-10 3.31187129e-09] [ 1.26099289e-09 -5.34081559e-10 -3.31187129e-09] [ 1.26099289e-09 5.34081559e-10 -3.31187129e-09] [-1.26099289e-09 5.34081559e-10 3.31187129e-09] [ 1.26099289e-09 5.34081559e-10 -3.31187129e-09] [-1.26099289e-09 5.34081559e-10 3.31187129e-09]] stress = [ 1.85414551e-11 7.75422633e-11 -5.98244693e-11 1.01272957e-26 -3.58665861e-11 6.56347484e-27] energy per atom = -28.145301230723277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0