element(s): ['O', 'V'] AFLOW prototype label: A9B4_oP52_62_9c_4c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10', 'x11', 'z11', 'x12', 'z12', 'x13', 'z13'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.9892', '0.20545661', '0.53249172', '0.024043899', '0.27777361', '0.94989272', '0.55104001', '0.84356719', '0.15453084', '0.70194322', '0.51004872', '0.087658262', '0.65514721', '0.047542467', '0.90405124', '0.39342334', '0.64444758', '0.16570383', '0.41614445', '0.23803766', '0.6861262', '0.99203204', '0.76768897', '0.079399004', '0.46177635', '0.16552988', '0.79899888', '0.31546431', '0.54659308'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.0240439 0.25 0.27777361] [0.94989272 0.25 0.55104001] [0.84356719 0.25 0.15453084] [0.70194322 0.25 0.51004872] [0.08765826 0.25 0.65514721] [0.04754247 0.25 0.90405124] [0.39342334 0.25 0.64444758] [0.16570383 0.25 0.41614445] [0.23803766 0.25 0.6861262 ] [0.99203204 0.25 0.76768897] [0.079399 0.25 0.46177635] [0.16552988 0.25 0.79899888] [0.31546431 0.25 0.54659308]] spacegroup = 62 cell = [[17.9892, 0, 0], [0, 3.696, 0], [0, 0, 9.5791]] ========================================= Step Time Energy fmax BFGS: 0 11:37:26 834.649233 923.381903 BFGS: 1 11:37:26 324.629629 395.904820 BFGS: 2 11:37:26 291.971572 719.243233 BFGS: 3 11:37:27 241.923573 598.906977 BFGS: 4 11:37:27 193.982372 589.441264 BFGS: 5 11:37:27 148.263401 554.562789 BFGS: 6 11:37:27 101.222765 512.541737 BFGS: 7 11:37:27 54.937557 469.005552 BFGS: 8 11:37:27 13.033907 437.694248 BFGS: 9 11:37:27 -28.794725 402.801371 BFGS: 10 11:37:27 -70.361632 364.389317 BFGS: 11 11:37:27 -112.521530 337.785726 BFGS: 12 11:37:27 -150.328237 316.119383 BFGS: 13 11:37:27 -185.901173 296.581339 BFGS: 14 11:37:27 -225.517687 275.086374 BFGS: 15 11:37:27 -262.697503 254.154602 BFGS: 16 11:37:27 -302.234008 230.557375 BFGS: 17 11:37:28 -335.831766 208.751294 BFGS: 18 11:37:28 -362.420433 191.546737 BFGS: 19 11:37:28 -384.098998 176.764750 BFGS: 20 11:37:28 -403.762750 164.501816 BFGS: 21 11:37:28 -422.751208 151.439096 BFGS: 22 11:37:28 -442.293529 139.588375 BFGS: 23 11:37:28 -463.156492 125.945765 BFGS: 24 11:37:28 -480.107743 115.810097 BFGS: 25 11:37:29 -494.641059 107.136912 BFGS: 26 11:37:29 -507.702288 99.734273 BFGS: 27 11:37:29 -519.989731 92.953143 BFGS: 28 11:37:30 -531.949935 86.562948 BFGS: 29 11:37:30 -543.958713 80.328204 BFGS: 30 11:37:30 -555.410493 74.559258 BFGS: 31 11:37:30 -564.903590 69.915075 BFGS: 32 11:37:30 -573.045386 66.050219 BFGS: 33 11:37:30 -580.231795 62.737588 BFGS: 34 11:37:31 -586.730583 59.836331 BFGS: 35 11:37:31 -592.722963 57.249496 BFGS: 36 11:37:31 -598.335921 54.905244 BFGS: 37 11:37:31 -603.655172 52.753915 BFGS: 38 11:37:31 -608.745621 50.761827 BFGS: 39 11:37:31 -613.644511 48.898521 BFGS: 40 11:37:31 -618.385160 47.609959 BFGS: 41 11:37:32 -622.984808 47.496858 BFGS: 42 11:37:32 -627.458249 47.351755 BFGS: 43 11:37:32 -631.804681 47.162455 BFGS: 44 11:37:32 -636.027915 46.914162 BFGS: 45 11:37:32 -640.131516 46.612182 BFGS: 46 11:37:32 -644.115430 46.246188 BFGS: 47 11:37:32 -647.981405 45.827025 BFGS: 48 11:37:32 -651.735104 45.347842 BFGS: 49 11:37:32 -655.377708 44.810683 BFGS: 50 11:37:32 -658.916245 44.224277 BFGS: 51 11:37:32 -662.357658 43.594593 BFGS: 52 11:37:33 -665.710676 42.930040 BFGS: 53 11:37:33 -668.984838 42.236751 BFGS: 54 11:37:33 -672.189408 41.520126 BFGS: 55 11:37:33 -675.335918 40.787937 BFGS: 56 11:37:33 -678.436839 40.035237 BFGS: 57 11:37:33 -681.501962 39.268043 BFGS: 58 11:37:33 -684.540910 38.484593 BFGS: 59 11:37:33 -687.569207 37.682369 BFGS: 60 11:37:33 -690.598308 36.857827 BFGS: 61 11:37:34 -693.636906 36.003657 BFGS: 62 11:37:34 -696.680940 35.115810 BFGS: 63 11:37:34 -699.769097 34.164986 BFGS: 64 11:37:34 -702.956473 33.120935 BFGS: 65 11:37:34 -706.354567 31.945655 BFGS: 66 11:37:34 -710.105124 30.609986 BFGS: 67 11:37:34 -714.252693 29.157567 BFGS: 68 11:37:34 -718.709617 27.661207 BFGS: 69 11:37:34 -722.969464 26.160382 BFGS: 70 11:37:34 -726.151725 25.039509 BFGS: 71 11:37:35 -728.812802 24.164728 BFGS: 72 11:37:35 -731.274834 23.373223 BFGS: 73 11:37:35 -733.630029 22.600551 BFGS: 74 11:37:35 -735.910660 21.831976 BFGS: 75 11:37:35 -738.134729 21.068519 BFGS: 76 11:37:35 -740.315343 20.318729 BFGS: 77 11:37:35 -742.463035 19.576076 BFGS: 78 11:37:35 -744.584417 18.847115 BFGS: 79 11:37:35 -746.685616 18.131963 BFGS: 80 11:37:35 -748.773768 17.431660 BFGS: 81 11:37:35 -750.851678 16.745960 BFGS: 82 11:37:35 -752.922932 16.075949 BFGS: 83 11:37:36 -754.990703 15.420296 BFGS: 84 11:37:36 -757.057732 14.781440 BFGS: 85 11:37:36 -759.125674 14.154306 BFGS: 86 11:37:36 -761.195061 13.543603 BFGS: 87 11:37:36 -763.277861 12.915598 BFGS: 88 11:37:36 -765.364881 12.699733 BFGS: 89 11:37:36 -767.418889 12.667843 BFGS: 90 11:37:36 -769.576725 12.668020 BFGS: 91 11:37:36 -771.731215 12.656778 BFGS: 92 11:37:36 -774.007391 12.693678 BFGS: 93 11:37:36 -776.235546 12.703047 BFGS: 94 11:37:36 -778.467726 12.690740 BFGS: 95 11:37:37 -780.749274 12.723998 BFGS: 96 11:37:37 -783.030330 12.754284 BFGS: 97 11:37:37 -785.311263 12.786185 BFGS: 98 11:37:37 -787.590938 12.816448 BFGS: 99 11:37:37 -789.868760 12.850599 BFGS: 100 11:37:37 -792.143525 12.883790 BFGS: 101 11:37:37 -794.414572 12.920000 BFGS: 102 11:37:37 -796.681467 12.960860 BFGS: 103 11:37:37 -798.942257 13.006631 BFGS: 104 11:37:37 -801.196098 13.058566 BFGS: 105 11:37:37 -803.442356 13.152967 BFGS: 106 11:37:37 -805.680254 13.624524 BFGS: 107 11:37:38 -807.908892 14.134071 BFGS: 108 11:37:38 -810.126712 14.696142 BFGS: 109 11:37:38 -812.331815 15.307032 BFGS: 110 11:37:38 -814.523351 15.978106 BFGS: 111 11:37:38 -816.702880 16.710975 BFGS: 112 11:37:38 -818.864970 17.503624 BFGS: 113 11:37:38 -821.008919 18.355592 BFGS: 114 11:37:38 -823.131697 19.262527 BFGS: 115 11:37:38 -825.232427 20.215953 BFGS: 116 11:37:38 -827.307674 21.199475 BFGS: 117 11:37:38 -829.356830 22.211938 BFGS: 118 11:37:38 -831.379275 23.237733 BFGS: 119 11:37:38 -833.373249 24.255238 BFGS: 120 11:37:38 -835.337927 25.251146 BFGS: 121 11:37:38 -837.275091 26.206636 BFGS: 122 11:37:39 -839.187124 27.122572 BFGS: 123 11:37:39 -841.078155 27.979430 BFGS: 124 11:37:39 -842.952267 28.789466 BFGS: 125 11:37:39 -844.813135 29.529815 BFGS: 126 11:37:39 -846.664154 30.225802 BFGS: 127 11:37:39 -848.509762 30.861037 BFGS: 128 11:37:39 -850.351242 31.462916 BFGS: 129 11:37:39 -852.191136 32.013346 BFGS: 130 11:37:39 -854.029117 32.527182 BFGS: 131 11:37:39 -855.866322 32.990092 BFGS: 132 11:37:39 -857.701000 33.434525 BFGS: 133 11:37:39 -859.532005 33.837023 BFGS: 134 11:37:39 -861.357975 34.224612 BFGS: 135 11:37:40 -863.176815 34.568626 BFGS: 136 11:37:40 -864.987302 34.913881 BFGS: 137 11:37:40 -866.788127 35.209335 BFGS: 138 11:37:40 -868.576694 35.518876 BFGS: 139 11:37:40 -870.353794 35.767089 BFGS: 140 11:37:40 -872.115337 36.067114 BFGS: 141 11:37:40 -873.863196 36.267279 BFGS: 142 11:37:40 -875.591863 36.565963 BFGS: 143 11:37:40 -877.305905 36.714671 BFGS: 144 11:37:40 -878.999251 37.040583 BFGS: 145 11:37:40 -880.676760 37.139201 BFGS: 146 11:37:41 -882.331367 37.472622 BFGS: 147 11:37:41 -883.968768 37.549525 BFGS: 148 11:37:41 -885.583768 37.853026 BFGS: 149 11:37:41 -887.180484 37.935063 BFGS: 150 11:37:41 -888.755850 38.193467 BFGS: 151 11:37:41 -890.311584 38.280128 BFGS: 152 11:37:41 -891.846215 38.478331 BFGS: 153 11:37:41 -893.360634 38.560012 BFGS: 154 11:37:41 -894.855273 38.709671 BFGS: 155 11:37:42 -896.329771 38.770921 BFGS: 156 11:37:42 -897.785166 38.870171 BFGS: 157 11:37:42 -899.221573 38.900018 BFGS: 158 11:37:42 -900.638670 38.949221 BFGS: 159 11:37:42 -902.036246 38.945431 BFGS: 160 11:37:42 -903.415257 38.950722 BFGS: 161 11:37:42 -904.775135 38.903443 BFGS: 162 11:37:42 -906.116995 38.857071 BFGS: 163 11:37:43 -907.439212 38.762721 BFGS: 164 11:37:43 -908.742905 38.677584 BFGS: 165 11:37:43 -910.026729 38.536702 BFGS: 166 11:37:43 -911.291562 38.397925 BFGS: 167 11:37:43 -912.535656 38.209206 BFGS: 168 11:37:43 -913.759801 38.032383 BFGS: 169 11:37:43 -914.962880 37.788279 BFGS: 170 11:37:43 -916.145941 37.574753 BFGS: 171 11:37:44 -917.307831 37.307342 BFGS: 172 11:37:44 -918.449066 37.056010 BFGS: 173 11:37:44 -919.567527 36.749361 BFGS: 174 11:37:44 -920.666032 36.478766 BFGS: 175 11:37:44 -921.742178 36.151119 BFGS: 176 11:37:44 -922.799907 35.872339 BFGS: 177 11:37:44 -923.836895 35.536027 BFGS: 178 11:37:44 -924.857901 35.259699 BFGS: 179 11:37:45 -925.861095 34.918042 BFGS: 180 11:37:45 -926.851726 34.651626 BFGS: 181 11:37:45 -927.827925 34.322254 BFGS: 182 11:37:45 -928.794851 34.064869 BFGS: 183 11:37:45 -929.751535 33.757368 BFGS: 184 11:37:45 -930.702524 33.509491 BFGS: 185 11:37:46 -931.646775 33.218465 BFGS: 186 11:37:46 -932.587409 32.973449 BFGS: 187 11:37:46 -933.524471 32.699354 BFGS: 188 11:37:46 -934.459817 32.455458 BFGS: 189 11:37:46 -935.393724 32.194582 BFGS: 190 11:37:47 -936.326488 31.948806 BFGS: 191 11:37:47 -937.258098 31.701824 BFGS: 192 11:37:47 -938.189655 31.454172 BFGS: 193 11:37:48 -939.121809 31.200517 BFGS: 194 11:37:48 -940.052583 30.945223 BFGS: 195 11:37:49 -940.982538 30.685199 BFGS: 196 11:37:49 -941.910963 30.430213 BFGS: 197 11:37:49 -942.838212 30.170978 BFGS: 198 11:37:49 -943.763856 29.918908 BFGS: 199 11:37:49 -944.688144 29.663630 BFGS: 200 11:37:50 -945.610470 29.426156 BFGS: 201 11:37:50 -946.531173 29.175961 BFGS: 202 11:37:50 -947.450347 28.947110 BFGS: 203 11:37:50 -948.367299 28.717492 BFGS: 204 11:37:50 -949.282132 28.500254 BFGS: 205 11:37:51 -950.195048 28.273996 BFGS: 206 11:37:51 -951.105547 28.076724 BFGS: 207 11:37:51 -952.014130 27.868290 BFGS: 208 11:37:51 -952.920008 27.700155 BFGS: 209 11:37:52 -953.823116 27.506955 BFGS: 210 11:37:52 -954.723399 27.346173 BFGS: 211 11:37:52 -955.620437 27.166046 BFGS: 212 11:37:52 -956.514181 27.019186 BFGS: 213 11:37:53 -957.404202 26.842049 BFGS: 214 11:37:53 -958.290921 26.714097 BFGS: 215 11:37:53 -959.174022 26.538369 BFGS: 216 11:37:54 -960.052786 26.427456 BFGS: 217 11:37:54 -960.927336 26.248240 BFGS: 218 11:37:54 -961.798122 26.147680 BFGS: 219 11:37:54 -962.664370 25.951337 BFGS: 220 11:37:54 -963.526931 25.862906 BFGS: 221 11:37:55 -964.384782 25.662209 BFGS: 222 11:37:55 -965.239061 25.563356 BFGS: 223 11:37:56 -966.089116 25.375046 BFGS: 224 11:37:57 -966.935712 25.257779 BFGS: 225 11:37:57 -967.778241 25.090158 BFGS: 226 11:37:58 -968.616874 24.942047 BFGS: 227 11:37:58 -969.451100 24.749638 BFGS: 228 11:37:59 -970.279295 24.581600 BFGS: 229 11:37:59 -971.101572 24.386645 BFGS: 230 11:37:59 -971.916632 24.259416 BFGS: 231 11:38:00 -972.725122 24.651191 BFGS: 232 11:38:00 -973.525686 24.986850 BFGS: 233 11:38:00 -974.318966 25.368969 BFGS: 234 11:38:01 -975.102668 25.685687 BFGS: 235 11:38:01 -975.878935 26.058590 BFGS: 236 11:38:02 -976.644411 26.365947 BFGS: 237 11:38:03 -977.402620 26.726438 BFGS: 238 11:38:03 -978.149310 27.029531 BFGS: 239 11:38:03 -978.888948 27.378387 BFGS: 240 11:38:04 -979.617825 27.681917 BFGS: 241 11:38:04 -980.340134 28.017067 BFGS: 242 11:38:04 -981.052500 28.327975 BFGS: 243 11:38:05 -981.759573 28.653750 BFGS: 244 11:38:05 -982.457975 28.970523 BFGS: 245 11:38:06 -983.152841 29.285791 BFGS: 246 11:38:06 -983.841389 29.615183 BFGS: 247 11:38:07 -984.527605 29.917634 BFGS: 248 11:38:07 -985.209296 30.258696 BFGS: 249 11:38:08 -985.890467 30.552657 BFGS: 250 11:38:09 -986.568378 30.912029 BFGS: 251 11:38:09 -987.247282 31.193867 BFGS: 252 11:38:10 -987.924237 31.568646 BFGS: 253 11:38:10 -988.604455 31.851040 BFGS: 254 11:38:10 -989.284362 32.226237 BFGS: 255 11:38:11 -989.969062 32.525488 BFGS: 256 11:38:12 -990.656849 32.895468 BFGS: 257 11:38:12 -991.351694 33.211175 BFGS: 258 11:38:13 -992.052641 33.569525 BFGS: 259 11:38:13 -992.763784 33.906367 BFGS: 260 11:38:13 -993.485355 34.262537 BFGS: 261 11:38:13 -994.221631 34.617418 BFGS: 262 11:38:14 -994.973985 34.976896 BFGS: 263 11:38:14 -995.749372 35.345317 BFGS: 264 11:38:14 -996.550739 35.706411 BFGS: 265 11:38:14 -997.333578 36.060162 BFGS: 266 11:38:15 -998.096680 36.354563 BFGS: 267 11:38:15 -998.869027 36.630028 BFGS: 268 11:38:15 -999.619702 36.890822 BFGS: 269 11:38:16 -1000.388212 37.109080 BFGS: 270 11:38:16 -1001.131814 37.354167 BFGS: 271 11:38:17 -1001.896927 37.523509 BFGS: 272 11:38:17 -1002.640934 37.754831 BFGS: 273 11:38:18 -1003.407212 37.892383 BFGS: 274 11:38:18 -1004.158982 38.111943 BFGS: 275 11:38:18 -1004.927616 38.249617 BFGS: 276 11:38:19 -1005.698251 38.439172 BFGS: 277 11:38:19 -1006.483000 38.599020 BFGS: 278 11:38:20 -1007.256469 38.827602 BFGS: 279 11:38:21 -1008.049703 38.992732 BFGS: 280 11:38:21 -1008.836108 39.221707 BFGS: 281 11:38:21 -1009.638981 39.420334 BFGS: 282 11:38:22 -1010.438940 39.678060 BFGS: 283 11:38:23 -1011.245622 39.933429 BFGS: 284 11:38:23 -1012.042346 40.239011 BFGS: 285 11:38:24 -1012.874442 40.475417 BFGS: 286 11:38:24 -1013.692871 40.817675 BFGS: 287 11:38:25 -1014.515177 41.177044 BFGS: 288 11:38:25 -1015.367872 41.497638 BFGS: 289 11:38:26 -1016.199210 41.950779 BFGS: 290 11:38:26 -1017.112282 42.170465 BFGS: 291 11:38:27 -1017.993696 42.537195 BFGS: 292 11:38:27 -1018.872288 42.904654 BFGS: 293 11:38:27 -1019.773973 43.237641 BFGS: 294 11:38:28 -1020.683434 43.564257 BFGS: 295 11:38:28 -1021.627401 43.810891 BFGS: 296 11:38:28 -1022.614349 43.977414 BFGS: 297 11:38:29 -1023.659606 43.968829 BFGS: 298 11:38:29 -1024.746791 43.877689 BFGS: 299 11:38:30 -1025.877181 43.583392 BFGS: 300 11:38:30 -1026.990857 43.362712 BFGS: 301 11:38:30 -1028.122164 42.924016 BFGS: 302 11:38:30 -1029.212104 42.670709 BFGS: 303 11:38:31 -1030.380250 42.189310 BFGS: 304 11:38:31 -1031.435858 41.917769 BFGS: 305 11:38:31 -1032.672937 41.370260 BFGS: 306 11:38:31 -1033.675359 41.121584 BFGS: 307 11:38:32 -1034.893204 40.632615 BFGS: 308 11:38:32 -1035.962942 40.289447 BFGS: 309 11:38:32 -1037.121245 39.899557 BFGS: 310 11:38:33 -1038.248058 39.526203 BFGS: 311 11:38:33 -1039.409216 39.176076 BFGS: 312 11:38:33 -1040.569015 38.816346 BFGS: 313 11:38:34 -1041.749338 38.486967 BFGS: 314 11:38:34 -1042.928985 38.163600 BFGS: 315 11:38:34 -1044.132682 38.707771 BFGS: 316 11:38:34 -1045.334716 39.560787 BFGS: 317 11:38:35 -1046.558437 40.412277 BFGS: 318 11:38:35 -1047.781707 41.310277 BFGS: 319 11:38:35 -1049.030387 42.185464 BFGS: 320 11:38:36 -1050.289172 43.082287 BFGS: 321 11:38:36 -1051.592326 43.923836 BFGS: 322 11:38:37 -1052.947478 44.756183 BFGS: 323 11:38:37 -1054.426545 45.492894 BFGS: 324 11:38:38 -1056.095119 46.198611 BFGS: 325 11:38:38 -1057.852684 46.608754 BFGS: 326 11:38:39 -1059.581639 46.887570 BFGS: 327 11:38:39 -1061.333535 46.981028 BFGS: 328 11:38:40 -1063.107718 47.014227 BFGS: 329 11:38:40 -1064.910140 46.928947 BFGS: 330 11:38:41 -1066.724234 46.785468 BFGS: 331 11:38:41 -1068.731990 46.076093 BFGS: 332 11:38:41 -1070.891331 43.180255 BFGS: 333 11:38:42 -1073.213572 42.810115 BFGS: 334 11:38:42 -1075.942482 41.842120 BFGS: 335 11:38:43 -1079.160537 41.254118 BFGS: 336 11:38:44 -1082.439567 40.855181 BFGS: 337 11:38:44 -1085.967022 40.146043 BFGS: 338 11:38:44 -1089.543577 39.859358 BFGS: 339 11:38:45 -1093.323022 38.880365 BFGS: 340 11:38:45 -1096.982495 37.971919 BFGS: 341 11:38:45 -1100.331835 37.103657 BFGS: 342 11:38:46 -1103.007109 37.427708 BFGS: 343 11:38:46 -1104.913318 38.114136 BFGS: 344 11:38:46 -1106.597116 38.457463 BFGS: 345 11:38:47 -1108.067558 38.752228 BFGS: 346 11:38:47 -1109.447757 38.826186 BFGS: 347 11:38:47 -1110.730925 38.896729 BFGS: 348 11:38:48 -1111.993129 38.794284 BFGS: 349 11:38:48 -1113.211607 38.715263 BFGS: 350 11:38:49 -1114.439502 38.494760 BFGS: 351 11:38:49 -1115.649217 38.299488 BFGS: 352 11:38:49 -1116.885208 37.987663 BFGS: 353 11:38:49 -1118.117134 37.700307 BFGS: 354 11:38:50 -1119.379568 37.318312 BFGS: 355 11:38:50 -1120.647479 36.959534 BFGS: 356 11:38:50 -1121.951270 36.515503 BFGS: 357 11:38:51 -1123.262697 36.104402 BFGS: 358 11:38:51 -1124.616397 35.606780 BFGS: 359 11:38:51 -1125.978271 35.138947 BFGS: 360 11:38:52 -1127.381729 34.597010 BFGS: 361 11:38:52 -1128.797756 34.084839 BFGS: 362 11:38:52 -1130.255737 33.513002 BFGS: 363 11:38:52 -1131.728181 32.963714 BFGS: 364 11:38:53 -1133.243188 32.360872 BFGS: 365 11:38:53 -1134.776962 31.776684 BFGS: 366 11:38:53 -1136.354001 31.147040 BFGS: 367 11:38:53 -1137.955253 30.524559 BFGS: 368 11:38:54 -1139.598003 29.870175 BFGS: 369 11:38:54 -1141.271171 29.221296 BFGS: 370 11:38:54 -1142.991241 28.535722 BFGS: 371 11:38:54 -1144.752454 27.841577 BFGS: 372 11:38:55 -1146.567771 27.113024 BFGS: 373 11:38:55 -1148.436187 26.364528 BFGS: 374 11:38:55 -1150.368657 25.573550 BFGS: 375 11:38:55 -1152.367729 24.977097 BFGS: 376 11:38:56 -1154.443864 24.451598 BFGS: 377 11:38:56 -1156.606614 23.919066 BFGS: 378 11:38:56 -1158.665208 23.413577 BFGS: 379 11:38:56 -1160.637756 22.929356 BFGS: 380 11:38:56 -1162.534604 22.462033 BFGS: 381 11:38:56 -1164.361091 22.009758 BFGS: 382 11:38:56 -1166.130064 21.564644 BFGS: 383 11:38:57 -1167.845731 21.119546 BFGS: 384 11:38:57 -1169.522453 20.662258 BFGS: 385 11:38:57 -1171.158031 20.192596 BFGS: 386 11:38:57 -1172.760111 19.695840 BFGS: 387 11:38:58 -1174.331750 19.168844 BFGS: 388 11:38:58 -1175.870099 18.606629 BFGS: 389 11:38:58 -1177.381002 17.997299 BFGS: 390 11:38:58 -1178.863864 17.323480 BFGS: 391 11:38:58 -1180.316714 16.580623 BFGS: 392 11:38:59 -1181.736907 15.748189 BFGS: 393 11:38:59 -1183.113517 14.823516 BFGS: 394 11:39:00 -1184.439344 13.779864 BFGS: 395 11:39:00 -1185.706848 12.610157 BFGS: 396 11:39:00 -1186.909864 11.309021 BFGS: 397 11:39:01 -1188.055865 10.342952 BFGS: 398 11:39:01 -1189.152391 9.839244 BFGS: 399 11:39:01 -1190.027321 10.559713 BFGS: 400 11:39:01 -1190.733834 11.098966 BFGS: 401 11:39:01 -1191.377859 11.479504 BFGS: 402 11:39:01 -1191.982237 11.728834 BFGS: 403 11:39:02 -1192.570588 11.891207 BFGS: 404 11:39:02 -1193.130195 11.983490 BFGS: 405 11:39:02 -1193.685027 12.035841 BFGS: 406 11:39:02 -1194.208958 12.020192 BFGS: 407 11:39:02 -1194.744404 11.994156 BFGS: 408 11:39:03 -1195.246050 11.900471 BFGS: 409 11:39:03 -1195.774631 11.822368 BFGS: 410 11:39:03 -1196.282842 11.669951 BFGS: 411 11:39:03 -1196.820591 11.515380 BFGS: 412 11:39:04 -1197.361701 11.299630 BFGS: 413 11:39:04 -1197.933040 11.057733 BFGS: 414 11:39:04 -1198.521738 10.758486 BFGS: 415 11:39:04 -1199.143185 10.416735 BFGS: 416 11:39:05 -1199.793921 10.004445 BFGS: 417 11:39:05 -1200.490884 9.871123 BFGS: 418 11:39:05 -1201.247735 9.973309 BFGS: 419 11:39:05 -1202.128751 9.727131 BFGS: 420 11:39:06 -1202.919467 9.061930 BFGS: 421 11:39:06 -1203.433238 8.484002 BFGS: 422 11:39:06 -1203.885043 7.981058 BFGS: 423 11:39:07 -1204.305484 7.540769 BFGS: 424 11:39:07 -1204.706906 7.664622 BFGS: 425 11:39:08 -1205.095783 7.744921 BFGS: 426 11:39:08 -1205.476730 7.792630 BFGS: 427 11:39:08 -1205.851506 7.811945 BFGS: 428 11:39:09 -1206.222347 7.806647 BFGS: 429 11:39:09 -1206.590751 7.780218 BFGS: 430 11:39:10 -1206.956904 7.733080 BFGS: 431 11:39:10 -1207.321342 7.667640 BFGS: 432 11:39:10 -1207.684560 7.584088 BFGS: 433 11:39:10 -1208.046493 7.485035 BFGS: 434 11:39:11 -1208.407449 7.369532 BFGS: 435 11:39:11 -1208.767469 7.240290 BFGS: 436 11:39:12 -1209.127100 7.097590 BFGS: 437 11:39:12 -1209.487864 6.948100 BFGS: 438 11:39:12 -1209.849668 6.877113 BFGS: 439 11:39:12 -1210.214525 7.012476 BFGS: 440 11:39:13 -1210.583675 7.135968 BFGS: 441 11:39:13 -1210.960260 7.396219 BFGS: 442 11:39:13 -1211.347619 7.681054 BFGS: 443 11:39:14 -1211.748427 7.987151 BFGS: 444 11:39:14 -1212.165903 8.312940 BFGS: 445 11:39:14 -1212.596386 8.649409 BFGS: 446 11:39:15 -1213.033947 8.998228 BFGS: 447 11:39:15 -1213.463863 9.365200 BFGS: 448 11:39:15 -1213.879877 9.754108 BFGS: 449 11:39:15 -1214.271519 10.167377 BFGS: 450 11:39:15 -1214.637599 10.618445 BFGS: 451 11:39:16 -1214.978989 11.110029 BFGS: 452 11:39:16 -1215.300701 11.647953 BFGS: 453 11:39:16 -1215.611357 12.239208 BFGS: 454 11:39:16 -1215.923685 12.896133 BFGS: 455 11:39:16 -1216.244855 13.627167 BFGS: 456 11:39:16 -1216.585757 14.481222 BFGS: 457 11:39:16 -1216.968615 15.516482 BFGS: 458 11:39:16 -1217.437510 16.955574 BFGS: 459 11:39:17 -1217.681770 17.159071 BFGS: 460 11:39:17 -1217.893646 17.138150 BFGS: 461 11:39:17 -1218.087747 17.031674 BFGS: 462 11:39:17 -1218.268787 16.870084 BFGS: 463 11:39:17 -1218.436266 16.670306 BFGS: 464 11:39:17 -1218.591872 16.432541 BFGS: 465 11:39:17 -1218.733685 16.156831 BFGS: 466 11:39:17 -1218.863845 15.838407 BFGS: 467 11:39:17 -1218.981812 15.497049 BFGS: 468 11:39:18 -1219.092653 15.113464 BFGS: 469 11:39:18 -1219.199385 14.731810 BFGS: 470 11:39:18 -1219.317791 14.289036 BFGS: 471 11:39:18 -1219.456869 13.939096 BFGS: 472 11:39:18 -1219.666166 13.432982 BFGS: 473 11:39:18 -1219.911043 13.405780 BFGS: 474 11:39:18 -1220.193289 13.368442 BFGS: 475 11:39:18 -1220.415961 13.624465 BFGS: 476 11:39:18 -1220.585424 13.713684 BFGS: 477 11:39:18 -1220.760401 13.636094 BFGS: 478 11:39:18 -1220.908211 13.394278 BFGS: 479 11:39:18 -1221.044081 13.079190 BFGS: 480 11:39:19 -1221.192410 12.707833 BFGS: 481 11:39:19 -1221.364767 12.264761 BFGS: 482 11:39:19 -1221.574327 11.709632 BFGS: 483 11:39:19 -1221.783583 11.150022 BFGS: 484 11:39:19 -1221.961923 10.796432 BFGS: 485 11:39:19 -1222.153112 10.621706 BFGS: 486 11:39:19 -1222.324043 10.549173 BFGS: 487 11:39:20 -1222.537257 10.433737 BFGS: 488 11:39:20 -1222.823593 10.178711 BFGS: 489 11:39:20 -1223.219669 9.640527 BFGS: 490 11:39:20 -1223.744892 8.380997 BFGS: 491 11:39:20 -1224.010984 7.363713 BFGS: 492 11:39:20 -1224.166724 6.748094 BFGS: 493 11:39:20 -1224.262328 6.793531 BFGS: 494 11:39:20 -1224.307842 7.042991 BFGS: 495 11:39:20 -1224.326460 7.071567 BFGS: 496 11:39:21 -1224.373952 7.141630 BFGS: 497 11:39:21 -1224.408127 7.061064 BFGS: 498 11:39:21 -1224.460685 6.779799 BFGS: 499 11:39:21 -1224.521712 6.686049 BFGS: 500 11:39:21 -1224.615398 6.780811 BFGS: 501 11:39:21 -1224.742881 6.780202 BFGS: 502 11:39:21 -1224.879959 6.698125 BFGS: 503 11:39:21 -1225.061464 6.550020 BFGS: 504 11:39:21 -1225.315353 6.328267 BFGS: 505 11:39:21 -1225.702315 5.939300 BFGS: 506 11:39:22 -1226.367363 5.050309 BFGS: 507 11:39:22 -1226.788263 6.053127 BFGS: 508 11:39:22 -1227.095049 7.325432 BFGS: 509 11:39:22 -1227.301558 8.377997 BFGS: 510 11:39:22 -1227.448595 9.383504 BFGS: 511 11:39:22 -1227.531283 10.549148 BFGS: 512 11:39:22 -1227.551391 10.988503 BFGS: 513 11:39:22 -1227.568169 11.490261 BFGS: 514 11:39:22 -1227.584013 11.703356 BFGS: 515 11:39:22 -1227.601590 11.841455 BFGS: 516 11:39:22 -1227.628549 11.645617 BFGS: 517 11:39:22 -1227.671794 11.117779 BFGS: 518 11:39:22 -1227.735734 10.174229 BFGS: 519 11:39:23 -1227.802071 9.202373 BFGS: 520 11:39:23 -1227.844933 8.813336 BFGS: 521 11:39:23 -1227.865749 8.893988 BFGS: 522 11:39:23 -1227.880623 9.090572 BFGS: 523 11:39:23 -1227.899507 9.320371 BFGS: 524 11:39:23 -1227.922190 9.439394 BFGS: 525 11:39:23 -1227.954007 9.352917 BFGS: 526 11:39:23 -1227.996827 8.957768 BFGS: 527 11:39:23 -1228.043354 8.256883 BFGS: 528 11:39:23 -1228.073484 7.692199 BFGS: 529 11:39:23 -1228.083099 7.557784 BFGS: 530 11:39:23 -1228.085611 7.603639 BFGS: 531 11:39:24 -1228.086918 7.670046 BFGS: 532 11:39:24 -1228.087671 7.730022 BFGS: 533 11:39:24 -1228.088092 7.764177 BFGS: 534 11:39:24 -1228.088360 7.786680 BFGS: 535 11:39:24 -1228.088488 7.789086 BFGS: 536 11:39:24 -1228.088587 7.787858 BFGS: 537 11:39:24 -1228.088600 7.786517 BFGS: 538 11:39:24 -1228.088631 7.785493 BFGS: 539 11:39:24 -1228.088652 7.787241 BFGS: 540 11:39:24 -1228.088723 7.795789 BFGS: 541 11:39:24 -1228.088844 7.806857 BFGS: 542 11:39:24 -1228.089169 7.828386 BFGS: 543 11:39:25 -1228.089904 7.859111 BFGS: 544 11:39:25 -1228.091783 7.907207 BFGS: 545 11:39:25 -1228.096457 7.975935 BFGS: 546 11:39:25 -1228.108493 8.072526 BFGS: 547 11:39:25 -1228.139428 8.194235 BFGS: 548 11:39:25 -1228.219282 8.311988 BFGS: 549 11:39:25 -1228.422421 8.306458 BFGS: 550 11:39:25 -1228.834899 7.924729 BFGS: 551 11:39:25 -1229.487600 6.965268 BFGS: 552 11:39:25 -1230.402645 5.976796 BFGS: 553 11:39:25 -1231.079227 5.398228 BFGS: 554 11:39:26 -1231.554113 4.020841 BFGS: 555 11:39:26 -1231.841432 1.911503 BFGS: 556 11:39:26 -1231.891433 1.509829 BFGS: 557 11:39:26 -1231.905051 1.483477 BFGS: 558 11:39:26 -1231.914658 1.543074 BFGS: 559 11:39:26 -1231.918293 1.621314 BFGS: 560 11:39:26 -1231.921337 1.842557 BFGS: 561 11:39:26 -1231.921751 1.844915 BFGS: 562 11:39:26 -1231.921962 1.840843 BFGS: 563 11:39:26 -1231.922047 1.831532 BFGS: 564 11:39:26 -1231.922089 1.823937 BFGS: 565 11:39:26 -1231.922098 1.823932 BFGS: 566 11:39:27 -1231.922115 1.826892 BFGS: 567 11:39:27 -1231.922123 1.828976 BFGS: 568 11:39:27 -1231.922157 1.837136 BFGS: 569 11:39:27 -1231.922219 1.846301 BFGS: 570 11:39:27 -1231.922395 1.862414 BFGS: 571 11:39:27 -1231.922818 1.884656 BFGS: 572 11:39:27 -1231.923925 1.917680 BFGS: 573 11:39:27 -1231.926745 1.963968 BFGS: 574 11:39:27 -1231.934035 2.027434 BFGS: 575 11:39:27 -1231.952623 2.110763 BFGS: 576 11:39:27 -1231.996797 2.218629 BFGS: 577 11:39:27 -1232.091496 2.601418 BFGS: 578 11:39:27 -1232.194370 2.748995 BFGS: 579 11:39:28 -1232.304159 2.761397 BFGS: 580 11:39:28 -1232.410561 2.680260 BFGS: 581 11:39:28 -1232.501180 2.538968 BFGS: 582 11:39:28 -1232.564173 2.771798 BFGS: 583 11:39:28 -1232.581266 2.963102 BFGS: 584 11:39:28 -1232.584738 2.936051 BFGS: 585 11:39:28 -1232.592754 2.811961 BFGS: 586 11:39:28 -1232.596955 2.767117 BFGS: 587 11:39:28 -1232.619446 2.623708 BFGS: 588 11:39:28 -1232.664399 2.506209 BFGS: 589 11:39:29 -1232.785945 2.469130 BFGS: 590 11:39:29 -1232.920019 2.552032 BFGS: 591 11:39:29 -1233.055028 2.630018 BFGS: 592 11:39:29 -1233.189946 2.684873 BFGS: 593 11:39:29 -1233.327061 2.707448 BFGS: 594 11:39:29 -1233.464363 2.706078 BFGS: 595 11:39:29 -1233.600073 2.690364 BFGS: 596 11:39:29 -1233.735796 2.646883 BFGS: 597 11:39:29 -1233.869292 2.590372 BFGS: 598 11:39:29 -1233.999340 2.526198 BFGS: 599 11:39:30 -1234.128314 2.448822 BFGS: 600 11:39:30 -1234.254978 2.355371 BFGS: 601 11:39:30 -1234.378373 2.255800 BFGS: 602 11:39:30 -1234.498129 2.172602 BFGS: 603 11:39:30 -1234.613282 2.086371 BFGS: 604 11:39:30 -1234.724377 1.992890 BFGS: 605 11:39:30 -1234.830731 1.892107 BFGS: 606 11:39:30 -1234.930859 1.795698 BFGS: 607 11:39:30 -1235.026072 1.695093 BFGS: 608 11:39:30 -1235.115433 1.593445 BFGS: 609 11:39:30 -1235.198049 1.492088 BFGS: 610 11:39:31 -1235.275969 1.472588 BFGS: 611 11:39:31 -1235.346399 1.464170 BFGS: 612 11:39:31 -1235.409853 1.473749 BFGS: 613 11:39:31 -1235.463743 1.440567 BFGS: 614 11:39:31 -1235.509852 1.445094 BFGS: 615 11:39:31 -1235.545670 1.372253 BFGS: 616 11:39:31 -1235.566918 1.375358 BFGS: 617 11:39:32 -1235.574124 1.182708 BFGS: 618 11:39:32 -1235.582430 1.120657 BFGS: 619 11:39:32 -1235.604512 0.952611 BFGS: 620 11:39:32 -1235.615007 0.931276 BFGS: 621 11:39:32 -1235.626018 0.880945 BFGS: 622 11:39:32 -1235.637007 0.866924 BFGS: 623 11:39:32 -1235.647307 0.832068 BFGS: 624 11:39:33 -1235.665096 0.766230 BFGS: 625 11:39:33 -1235.684664 0.642575 BFGS: 626 11:39:33 -1235.692502 0.442111 BFGS: 627 11:39:33 -1235.696549 0.477984 BFGS: 628 11:39:33 -1235.698103 0.468645 BFGS: 629 11:39:33 -1235.698973 0.435308 BFGS: 630 11:39:33 -1235.699348 0.426454 BFGS: 631 11:39:34 -1235.699674 0.432125 BFGS: 632 11:39:34 -1235.699782 0.444970 BFGS: 633 11:39:34 -1235.699870 0.462652 BFGS: 634 11:39:34 -1235.699883 0.461858 BFGS: 635 11:39:34 -1235.699921 0.456203 BFGS: 636 11:39:34 -1235.699961 0.450502 BFGS: 637 11:39:35 -1235.700068 0.436624 BFGS: 638 11:39:35 -1235.700250 0.430954 BFGS: 639 11:39:35 -1235.701189 0.416726 BFGS: 640 11:39:35 -1235.702653 0.392012 BFGS: 641 11:39:35 -1235.706147 0.346295 BFGS: 642 11:39:35 -1235.713767 0.317211 BFGS: 643 11:39:35 -1235.726632 0.326605 BFGS: 644 11:39:36 -1235.742125 0.308373 BFGS: 645 11:39:36 -1235.751903 0.156171 BFGS: 646 11:39:36 -1235.756757 0.079920 BFGS: 647 11:39:36 -1235.764421 0.289580 BFGS: 648 11:39:36 -1235.773125 0.191328 BFGS: 649 11:39:37 -1235.768642 0.619812 BFGS: 650 11:39:37 -1235.771158 0.356985 BFGS: 651 11:39:37 -1235.774842 0.369602 BFGS: 652 11:39:37 -1235.777784 0.180922 BFGS: 653 11:39:37 -1235.778843 0.146569 BFGS: 654 11:39:37 -1235.773021 0.470110 BFGS: 655 11:39:37 -1235.779933 0.174187 BFGS: 656 11:39:38 -1235.780100 0.184021 BFGS: 657 11:39:38 -1235.780324 0.203036 BFGS: 658 11:39:38 -1235.780511 0.214423 BFGS: 659 11:39:38 -1235.781140 0.243303 BFGS: 660 11:39:38 -1235.782116 0.272641 BFGS: 661 11:39:38 -1235.784538 0.330086 BFGS: 662 11:39:38 -1235.789218 0.424080 BFGS: 663 11:39:39 -1235.801228 0.549522 BFGS: 664 11:39:39 -1235.819023 0.571167 BFGS: 665 11:39:39 -1235.836191 0.364197 BFGS: 666 11:39:39 -1235.844137 0.117920 BFGS: 667 11:39:39 -1235.845374 0.049739 BFGS: 668 11:39:39 -1235.845476 0.029031 BFGS: 669 11:39:39 -1235.845486 0.012387 BFGS: 670 11:39:40 -1235.845487 0.002848 BFGS: 671 11:39:40 -1235.845488 0.001293 BFGS: 672 11:39:40 -1235.845488 0.000527 BFGS: 673 11:39:40 -1235.845488 0.000075 BFGS: 674 11:39:40 -1235.845488 0.000019 BFGS: 675 11:39:40 -1235.845488 0.000007 BFGS: 676 11:39:40 -1235.845488 0.000002 BFGS: 677 11:39:41 -1235.845488 0.000000 BFGS: 678 11:39:41 -1235.845488 0.000000 BFGS: 679 11:39:41 -1235.845488 0.000000 BFGS: 680 11:39:41 -1235.845488 0.000000 BFGS: 681 11:39:41 -1235.845488 0.000000 BFGS: 682 11:39:41 -1235.845488 0.000000 Minimization converged after 682 steps. Maximum force component: 6.528247521957307e-09 eV/Angstrom Maximum stress component: 1.2093046017955583e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.0306272 0.25 0.31190631] [0.4693728 0.75 0.81190631] [0.9693728 0.75 0.68809369] [0.5306272 0.25 0.18809369] [0.85771771 0.25 0.23501056] [0.64228229 0.75 0.73501056] [0.14228229 0.75 0.76498944] [0.35771771 0.25 0.26498944] [0.90583296 0.25 0.97771758] [0.59416704 0.75 0.47771758] [0.09416704 0.75 0.02228242] [0.40583296 0.25 0.52228242] [0.7882526 0.25 0.32260037] [0.7117474 0.75 0.82260037] [0.2117474 0.75 0.67739963] [0.2882526 0.25 0.17739963] [0.14266096 0.25 0.74895355] [0.35733904 0.75 0.24895355] [0.85733904 0.75 0.25104645] [0.64266096 0.25 0.75104645] [0.08253367 0.25 0.08585652] [0.41746633 0.75 0.58585652] [0.91746633 0.75 0.91414348] [0.58253367 0.25 0.41414348] [0.46705206 0.25 0.86130735] [0.03294794 0.75 0.36130735] [0.53294794 0.75 0.13869265] [0.96705206 0.25 0.63869265] [0.21587016 0.25 0.57879786] [0.28412984 0.75 0.07879786] [0.78412984 0.75 0.42120214] [0.71587016 0.25 0.92120214] [0.22158074 0.25 0.72427914] [0.27841926 0.75 0.22427914] [0.77841926 0.75 0.27572086] [0.72158074 0.25 0.77572086] [0.02644055 0.25 0.8590034 ] [0.47355945 0.75 0.3590034 ] [0.97355945 0.75 0.1409966 ] [0.52644055 0.25 0.6409966 ] [0.08643013 0.25 0.53511034] [0.41356987 0.75 0.03511034] [0.91356987 0.75 0.46488966] [0.58643013 0.25 0.96488966] [0.20320134 0.25 0.96462138] [0.29679866 0.75 0.46462138] [0.79679866 0.75 0.03537862] [0.70320134 0.25 0.53537862] [0.3506497 0.25 0.74970385] [0.1493503 0.75 0.24970385] [0.6493503 0.75 0.25029615] [0.8506497 0.25 0.75029615]] cellpar = Cell([[15.619536189248562, 2.316350714131486e-35, 0.0], [1.4664289378815375e-35, 2.6947887827155106, 0.0], [0.0, 0.0, 8.571092679492443]]) forces = [[ 9.86634022e-10 4.25162704e-30 1.11363500e-09] [-9.86634022e-10 4.25162704e-30 1.11363500e-09] [-9.86634022e-10 -4.25162704e-30 -1.11363500e-09] [ 9.86634022e-10 2.12581352e-29 -1.11363500e-09] [ 6.55538020e-10 -1.70065081e-29 -3.54712523e-10] [-6.55538020e-10 -9.72151760e-46 -3.54712523e-10] [-6.55538020e-10 -1.70065081e-29 3.54712523e-10] [ 6.55538020e-10 9.72151760e-46 3.54712523e-10] [-1.87121031e-10 4.25162704e-30 1.95446006e-10] [ 1.87121031e-10 2.77497314e-46 1.95446006e-10] [ 1.87121031e-10 4.25162704e-30 -1.95446006e-10] [-1.87121031e-10 4.25162704e-30 -1.95446006e-10] [-5.87060802e-10 1.06290676e-30 -9.27820636e-11] [ 5.87060802e-10 1.59436014e-30 -9.27820636e-11] [ 5.87060802e-10 -1.06290676e-30 9.27820636e-11] [-5.87060802e-10 1.59436014e-30 9.27820636e-11] [-3.44563241e-10 1.70065081e-29 2.63699375e-09] [ 3.44563241e-10 -8.50325407e-30 2.63699375e-09] [ 3.44563241e-10 5.10981440e-46 -2.63699375e-09] [-3.44563241e-10 2.55097622e-29 -2.63699375e-09] [ 1.51528195e-09 -4.25162704e-30 3.84923207e-09] [-1.51528195e-09 -2.24713742e-45 3.84923207e-09] [-1.51528195e-09 4.25162704e-30 -3.84923207e-09] [ 1.51528195e-09 2.24713742e-45 -3.84923207e-09] [-4.59401264e-10 -4.25162704e-30 1.76559717e-09] [ 4.59401264e-10 -1.70065081e-29 1.76559717e-09] [ 4.59401264e-10 4.25162704e-30 -1.76559717e-09] [-4.59401264e-10 8.50325407e-30 -1.76559717e-09] [-1.08314690e-09 -2.12581352e-30 1.99051496e-09] [ 1.08314690e-09 2.12581352e-30 1.99051496e-09] [ 1.08314690e-09 6.37744056e-30 -1.99051496e-09] [-1.08314690e-09 2.12581352e-30 -1.99051496e-09] [ 4.88532961e-09 -2.12581352e-30 -1.78598643e-09] [-4.88532961e-09 -8.50325407e-30 -1.78598643e-09] [-4.88532961e-09 2.12581352e-30 1.78598643e-09] [ 4.88532961e-09 -4.25162704e-30 1.78598643e-09] [-4.42466194e-09 -4.25162704e-30 -6.52824752e-09] [ 4.42466194e-09 6.56169858e-45 -6.52824752e-09] [ 4.42466194e-09 4.25162704e-30 6.52824752e-09] [-4.42466194e-09 -2.55097622e-29 6.52824752e-09] [ 1.10828552e-10 6.37744056e-30 -5.09382061e-09] [-1.10828552e-10 4.25162704e-30 -5.09382061e-09] [-1.10828552e-10 2.12581352e-30 5.09382061e-09] [ 1.10828552e-10 8.50325407e-30 5.09382061e-09] [ 1.29222279e-09 1.91634447e-45 -4.71335982e-09] [-1.29222279e-09 -1.27548811e-29 -4.71335982e-09] [-1.29222279e-09 -1.91634447e-45 4.71335982e-09] [ 1.29222279e-09 -4.25162704e-30 4.71335982e-09] [-7.03464491e-11 -2.12581352e-30 2.20974840e-09] [ 7.03464491e-11 -4.25162704e-30 2.20974840e-09] [ 7.03464491e-11 2.12581352e-30 -2.20974840e-09] [-7.03464491e-11 -4.25162704e-30 -2.20974840e-09]] stress = [ 4.56435990e-11 1.20930460e-10 3.69039871e-11 0.00000000e+00 0.00000000e+00 -2.28791964e-46] energy per atom = -23.766259379171235 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0