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 17:12:23 834.649233 923.3819 BFGS: 1 17:12:23 324.629629 395.9048 BFGS: 2 17:12:24 291.971572 719.2432 BFGS: 3 17:12:24 241.923573 598.9070 BFGS: 4 17:12:24 193.982372 589.4413 BFGS: 5 17:12:24 148.263401 554.5628 BFGS: 6 17:12:25 101.222765 512.5417 BFGS: 7 17:12:25 54.937557 469.0056 BFGS: 8 17:12:26 13.033907 437.6942 BFGS: 9 17:12:26 -28.794725 402.8014 BFGS: 10 17:12:27 -70.361632 364.3893 BFGS: 11 17:12:27 -112.521530 337.7857 BFGS: 12 17:12:28 -150.328237 316.1194 BFGS: 13 17:12:28 -185.901173 296.5813 BFGS: 14 17:12:29 -225.517687 275.0864 BFGS: 15 17:12:30 -262.697503 254.1546 BFGS: 16 17:12:30 -302.234008 230.5574 BFGS: 17 17:12:31 -335.831766 208.7513 BFGS: 18 17:12:31 -362.420433 191.5467 BFGS: 19 17:12:32 -384.098998 176.7647 BFGS: 20 17:12:32 -403.762750 164.5018 BFGS: 21 17:12:32 -422.751208 151.4391 BFGS: 22 17:12:32 -442.293529 139.5884 BFGS: 23 17:12:33 -463.156492 125.9458 BFGS: 24 17:12:33 -480.107743 115.8101 BFGS: 25 17:12:33 -494.641059 107.1369 BFGS: 26 17:12:34 -507.702288 99.7343 BFGS: 27 17:12:34 -519.989731 92.9531 BFGS: 28 17:12:34 -531.949935 86.5629 BFGS: 29 17:12:35 -543.958713 80.3282 BFGS: 30 17:12:35 -555.410493 74.5593 BFGS: 31 17:12:35 -564.903590 69.9151 BFGS: 32 17:12:36 -573.045386 66.0502 BFGS: 33 17:12:36 -580.231795 62.7376 BFGS: 34 17:12:36 -586.730583 59.8363 BFGS: 35 17:12:37 -592.722963 57.2495 BFGS: 36 17:12:37 -598.335921 54.9052 BFGS: 37 17:12:37 -603.655172 52.7539 BFGS: 38 17:12:37 -608.745621 50.7618 BFGS: 39 17:12:38 -613.644511 48.8985 BFGS: 40 17:12:38 -618.385160 47.6100 BFGS: 41 17:12:38 -622.984808 47.4969 BFGS: 42 17:12:38 -627.458249 47.3518 BFGS: 43 17:12:38 -631.804681 47.1625 BFGS: 44 17:12:39 -636.027915 46.9142 BFGS: 45 17:12:39 -640.131516 46.6122 BFGS: 46 17:12:39 -644.115430 46.2462 BFGS: 47 17:12:39 -647.981405 45.8270 BFGS: 48 17:12:39 -651.735104 45.3478 BFGS: 49 17:12:39 -655.377708 44.8107 BFGS: 50 17:12:39 -658.916245 44.2243 BFGS: 51 17:12:39 -662.357658 43.5946 BFGS: 52 17:12:40 -665.710676 42.9300 BFGS: 53 17:12:40 -668.984838 42.2368 BFGS: 54 17:12:40 -672.189408 41.5201 BFGS: 55 17:12:40 -675.335918 40.7879 BFGS: 56 17:12:40 -678.436839 40.0352 BFGS: 57 17:12:41 -681.501962 39.2680 BFGS: 58 17:12:41 -684.540910 38.4846 BFGS: 59 17:12:41 -687.569207 37.6824 BFGS: 60 17:12:41 -690.598308 36.8578 BFGS: 61 17:12:41 -693.636906 36.0037 BFGS: 62 17:12:41 -696.680940 35.1158 BFGS: 63 17:12:41 -699.769097 34.1650 BFGS: 64 17:12:42 -702.956473 33.1209 BFGS: 65 17:12:42 -706.354567 31.9457 BFGS: 66 17:12:42 -710.105124 30.6100 BFGS: 67 17:12:42 -714.252693 29.1576 BFGS: 68 17:12:42 -718.709617 27.6612 BFGS: 69 17:12:42 -722.969464 26.1604 BFGS: 70 17:12:43 -726.151725 25.0395 BFGS: 71 17:12:43 -728.812802 24.1647 BFGS: 72 17:12:43 -731.274834 23.3732 BFGS: 73 17:12:43 -733.630029 22.6006 BFGS: 74 17:12:43 -735.910660 21.8320 BFGS: 75 17:12:44 -738.134729 21.0685 BFGS: 76 17:12:44 -740.315343 20.3187 BFGS: 77 17:12:44 -742.463035 19.5761 BFGS: 78 17:12:44 -744.584417 18.8471 BFGS: 79 17:12:44 -746.685616 18.1320 BFGS: 80 17:12:44 -748.773768 17.4317 BFGS: 81 17:12:44 -750.851678 16.7460 BFGS: 82 17:12:45 -752.922932 16.0759 BFGS: 83 17:12:45 -754.990703 15.4203 BFGS: 84 17:12:45 -757.057732 14.7814 BFGS: 85 17:12:45 -759.125674 14.1543 BFGS: 86 17:12:45 -761.195061 13.5436 BFGS: 87 17:12:46 -763.277861 12.9156 BFGS: 88 17:12:46 -765.364881 12.6997 BFGS: 89 17:12:46 -767.418889 12.6678 BFGS: 90 17:12:46 -769.576725 12.6680 BFGS: 91 17:12:46 -771.731215 12.6568 BFGS: 92 17:12:46 -774.007391 12.6937 BFGS: 93 17:12:47 -776.235546 12.7030 BFGS: 94 17:12:47 -778.467726 12.6907 BFGS: 95 17:12:47 -780.749274 12.7240 BFGS: 96 17:12:48 -783.030330 12.7543 BFGS: 97 17:12:48 -785.311263 12.7862 BFGS: 98 17:12:48 -787.590938 12.8164 BFGS: 99 17:12:48 -789.868760 12.8506 BFGS: 100 17:12:49 -792.143525 12.8838 BFGS: 101 17:12:49 -794.414572 12.9200 BFGS: 102 17:12:49 -796.681467 12.9609 BFGS: 103 17:12:49 -798.942257 13.0066 BFGS: 104 17:12:49 -801.196098 13.0586 BFGS: 105 17:12:50 -803.442356 13.1530 BFGS: 106 17:12:50 -805.680254 13.6245 BFGS: 107 17:12:50 -807.908892 14.1341 BFGS: 108 17:12:51 -810.126712 14.6961 BFGS: 109 17:12:51 -812.331815 15.3070 BFGS: 110 17:12:51 -814.523351 15.9781 BFGS: 111 17:12:52 -816.702880 16.7110 BFGS: 112 17:12:52 -818.864970 17.5036 BFGS: 113 17:12:53 -821.008919 18.3556 BFGS: 114 17:12:53 -823.131697 19.2625 BFGS: 115 17:12:53 -825.232427 20.2160 BFGS: 116 17:12:54 -827.307674 21.1995 BFGS: 117 17:12:54 -829.356830 22.2119 BFGS: 118 17:12:54 -831.379275 23.2377 BFGS: 119 17:12:54 -833.373249 24.2552 BFGS: 120 17:12:55 -835.337927 25.2511 BFGS: 121 17:12:55 -837.275091 26.2066 BFGS: 122 17:12:55 -839.187124 27.1226 BFGS: 123 17:12:56 -841.078155 27.9794 BFGS: 124 17:12:56 -842.952267 28.7895 BFGS: 125 17:12:56 -844.813135 29.5298 BFGS: 126 17:12:57 -846.664154 30.2258 BFGS: 127 17:12:57 -848.509762 30.8610 BFGS: 128 17:12:57 -850.351242 31.4629 BFGS: 129 17:12:58 -852.191136 32.0133 BFGS: 130 17:12:58 -854.029117 32.5272 BFGS: 131 17:12:58 -855.866322 32.9901 BFGS: 132 17:12:59 -857.701000 33.4345 BFGS: 133 17:12:59 -859.532005 33.8370 BFGS: 134 17:12:59 -861.357975 34.2246 BFGS: 135 17:13:00 -863.176815 34.5686 BFGS: 136 17:13:00 -864.987302 34.9139 BFGS: 137 17:13:00 -866.788127 35.2093 BFGS: 138 17:13:01 -868.576694 35.5189 BFGS: 139 17:13:01 -870.353794 35.7671 BFGS: 140 17:13:01 -872.115337 36.0671 BFGS: 141 17:13:02 -873.863196 36.2673 BFGS: 142 17:13:02 -875.591863 36.5660 BFGS: 143 17:13:02 -877.305905 36.7147 BFGS: 144 17:13:03 -878.999251 37.0406 BFGS: 145 17:13:03 -880.676760 37.1392 BFGS: 146 17:13:03 -882.331367 37.4726 BFGS: 147 17:13:03 -883.968768 37.5495 BFGS: 148 17:13:03 -885.583768 37.8530 BFGS: 149 17:13:03 -887.180484 37.9351 BFGS: 150 17:13:04 -888.755850 38.1935 BFGS: 151 17:13:04 -890.311584 38.2801 BFGS: 152 17:13:04 -891.846215 38.4783 BFGS: 153 17:13:04 -893.360634 38.5600 BFGS: 154 17:13:04 -894.855273 38.7097 BFGS: 155 17:13:04 -896.329771 38.7709 BFGS: 156 17:13:04 -897.785166 38.8702 BFGS: 157 17:13:04 -899.221573 38.9000 BFGS: 158 17:13:04 -900.638670 38.9492 BFGS: 159 17:13:04 -902.036246 38.9454 BFGS: 160 17:13:04 -903.415257 38.9507 BFGS: 161 17:13:04 -904.775135 38.9034 BFGS: 162 17:13:04 -906.116995 38.8571 BFGS: 163 17:13:04 -907.439212 38.7627 BFGS: 164 17:13:05 -908.742905 38.6776 BFGS: 165 17:13:05 -910.026729 38.5367 BFGS: 166 17:13:05 -911.291562 38.3979 BFGS: 167 17:13:05 -912.535656 38.2092 BFGS: 168 17:13:05 -913.759801 38.0324 BFGS: 169 17:13:05 -914.962880 37.7883 BFGS: 170 17:13:05 -916.145941 37.5748 BFGS: 171 17:13:05 -917.307831 37.3073 BFGS: 172 17:13:05 -918.449066 37.0560 BFGS: 173 17:13:05 -919.567527 36.7494 BFGS: 174 17:13:05 -920.666032 36.4788 BFGS: 175 17:13:05 -921.742178 36.1511 BFGS: 176 17:13:06 -922.799907 35.8723 BFGS: 177 17:13:06 -923.836895 35.5360 BFGS: 178 17:13:06 -924.857901 35.2597 BFGS: 179 17:13:06 -925.861095 34.9180 BFGS: 180 17:13:06 -926.851726 34.6516 BFGS: 181 17:13:06 -927.827925 34.3223 BFGS: 182 17:13:07 -928.794851 34.0649 BFGS: 183 17:13:07 -929.751535 33.7574 BFGS: 184 17:13:07 -930.702524 33.5095 BFGS: 185 17:13:07 -931.646775 33.2185 BFGS: 186 17:13:07 -932.587409 32.9734 BFGS: 187 17:13:07 -933.524471 32.6994 BFGS: 188 17:13:08 -934.459817 32.4555 BFGS: 189 17:13:08 -935.393724 32.1946 BFGS: 190 17:13:08 -936.326488 31.9488 BFGS: 191 17:13:08 -937.258098 31.7018 BFGS: 192 17:13:09 -938.189655 31.4542 BFGS: 193 17:13:09 -939.121809 31.2005 BFGS: 194 17:13:09 -940.052583 30.9452 BFGS: 195 17:13:09 -940.982538 30.6852 BFGS: 196 17:13:10 -941.910963 30.4302 BFGS: 197 17:13:10 -942.838212 30.1710 BFGS: 198 17:13:10 -943.763856 29.9189 BFGS: 199 17:13:11 -944.688144 29.6636 BFGS: 200 17:13:11 -945.610470 29.4262 BFGS: 201 17:13:11 -946.531173 29.1760 BFGS: 202 17:13:11 -947.450347 28.9471 BFGS: 203 17:13:12 -948.367299 28.7175 BFGS: 204 17:13:12 -949.282132 28.5003 BFGS: 205 17:13:12 -950.195048 28.2740 BFGS: 206 17:13:13 -951.105547 28.0767 BFGS: 207 17:13:13 -952.014130 27.8683 BFGS: 208 17:13:13 -952.920008 27.7002 BFGS: 209 17:13:13 -953.823116 27.5070 BFGS: 210 17:13:13 -954.723399 27.3462 BFGS: 211 17:13:13 -955.620437 27.1660 BFGS: 212 17:13:13 -956.514181 27.0192 BFGS: 213 17:13:13 -957.404202 26.8420 BFGS: 214 17:13:13 -958.290921 26.7141 BFGS: 215 17:13:13 -959.174022 26.5384 BFGS: 216 17:13:13 -960.052786 26.4275 BFGS: 217 17:13:14 -960.927336 26.2482 BFGS: 218 17:13:14 -961.798122 26.1477 BFGS: 219 17:13:14 -962.664370 25.9513 BFGS: 220 17:13:14 -963.526931 25.8629 BFGS: 221 17:13:14 -964.384782 25.6622 BFGS: 222 17:13:14 -965.239061 25.5634 BFGS: 223 17:13:14 -966.089116 25.3750 BFGS: 224 17:13:14 -966.935712 25.2578 BFGS: 225 17:13:14 -967.778241 25.0902 BFGS: 226 17:13:14 -968.616874 24.9420 BFGS: 227 17:13:14 -969.451100 24.7496 BFGS: 228 17:13:14 -970.279295 24.5816 BFGS: 229 17:13:14 -971.101572 24.3866 BFGS: 230 17:13:14 -971.916632 24.2594 BFGS: 231 17:13:14 -972.725122 24.6512 BFGS: 232 17:13:14 -973.525686 24.9868 BFGS: 233 17:13:14 -974.318966 25.3690 BFGS: 234 17:13:15 -975.102668 25.6857 BFGS: 235 17:13:15 -975.878935 26.0586 BFGS: 236 17:13:15 -976.644411 26.3659 BFGS: 237 17:13:15 -977.402620 26.7264 BFGS: 238 17:13:15 -978.149310 27.0295 BFGS: 239 17:13:15 -978.888948 27.3784 BFGS: 240 17:13:15 -979.617825 27.6819 BFGS: 241 17:13:15 -980.340134 28.0171 BFGS: 242 17:13:15 -981.052500 28.3280 BFGS: 243 17:13:15 -981.759573 28.6538 BFGS: 244 17:13:15 -982.457975 28.9705 BFGS: 245 17:13:15 -983.152841 29.2858 BFGS: 246 17:13:15 -983.841389 29.6152 BFGS: 247 17:13:15 -984.527605 29.9176 BFGS: 248 17:13:15 -985.209296 30.2587 BFGS: 249 17:13:16 -985.890467 30.5527 BFGS: 250 17:13:16 -986.568378 30.9120 BFGS: 251 17:13:16 -987.247282 31.1939 BFGS: 252 17:13:16 -987.924237 31.5686 BFGS: 253 17:13:16 -988.604455 31.8510 BFGS: 254 17:13:16 -989.284362 32.2262 BFGS: 255 17:13:16 -989.969062 32.5255 BFGS: 256 17:13:16 -990.656849 32.8955 BFGS: 257 17:13:16 -991.351694 33.2112 BFGS: 258 17:13:16 -992.052641 33.5695 BFGS: 259 17:13:16 -992.763784 33.9064 BFGS: 260 17:13:16 -993.485355 34.2625 BFGS: 261 17:13:16 -994.221631 34.6174 BFGS: 262 17:13:16 -994.973985 34.9769 BFGS: 263 17:13:16 -995.749372 35.3453 BFGS: 264 17:13:17 -996.550739 35.7064 BFGS: 265 17:13:17 -997.333578 36.0602 BFGS: 266 17:13:17 -998.096680 36.3546 BFGS: 267 17:13:17 -998.869027 36.6300 BFGS: 268 17:13:17 -999.619702 36.8908 BFGS: 269 17:13:17 -1000.388212 37.1091 BFGS: 270 17:13:17 -1001.131814 37.3542 BFGS: 271 17:13:17 -1001.896927 37.5235 BFGS: 272 17:13:17 -1002.640934 37.7548 BFGS: 273 17:13:17 -1003.407212 37.8924 BFGS: 274 17:13:17 -1004.158982 38.1119 BFGS: 275 17:13:17 -1004.927616 38.2496 BFGS: 276 17:13:17 -1005.698251 38.4392 BFGS: 277 17:13:18 -1006.483000 38.5990 BFGS: 278 17:13:18 -1007.256469 38.8276 BFGS: 279 17:13:18 -1008.049703 38.9927 BFGS: 280 17:13:18 -1008.836108 39.2217 BFGS: 281 17:13:18 -1009.638981 39.4203 BFGS: 282 17:13:18 -1010.438940 39.6781 BFGS: 283 17:13:18 -1011.245622 39.9334 BFGS: 284 17:13:18 -1012.042346 40.2390 BFGS: 285 17:13:18 -1012.874442 40.4754 BFGS: 286 17:13:18 -1013.692871 40.8177 BFGS: 287 17:13:18 -1014.515177 41.1770 BFGS: 288 17:13:18 -1015.367872 41.4976 BFGS: 289 17:13:19 -1016.199210 41.9508 BFGS: 290 17:13:19 -1017.112282 42.1705 BFGS: 291 17:13:19 -1017.993696 42.5372 BFGS: 292 17:13:19 -1018.872288 42.9047 BFGS: 293 17:13:19 -1019.773973 43.2376 BFGS: 294 17:13:19 -1020.683434 43.5643 BFGS: 295 17:13:19 -1021.627401 43.8109 BFGS: 296 17:13:19 -1022.614349 43.9774 BFGS: 297 17:13:20 -1023.659606 43.9688 BFGS: 298 17:13:20 -1024.746791 43.8777 BFGS: 299 17:13:20 -1025.877181 43.5834 BFGS: 300 17:13:20 -1026.990857 43.3627 BFGS: 301 17:13:20 -1028.122164 42.9240 BFGS: 302 17:13:20 -1029.212104 42.6707 BFGS: 303 17:13:20 -1030.380250 42.1893 BFGS: 304 17:13:20 -1031.435858 41.9178 BFGS: 305 17:13:20 -1032.672937 41.3703 BFGS: 306 17:13:20 -1033.675359 41.1216 BFGS: 307 17:13:20 -1034.893204 40.6326 BFGS: 308 17:13:20 -1035.962942 40.2894 BFGS: 309 17:13:20 -1037.121245 39.8996 BFGS: 310 17:13:20 -1038.248058 39.5262 BFGS: 311 17:13:20 -1039.409216 39.1761 BFGS: 312 17:13:20 -1040.569015 38.8163 BFGS: 313 17:13:20 -1041.749338 38.4870 BFGS: 314 17:13:20 -1042.928985 38.1636 BFGS: 315 17:13:20 -1044.132682 38.7078 BFGS: 316 17:13:21 -1045.334716 39.5608 BFGS: 317 17:13:21 -1046.558437 40.4123 BFGS: 318 17:13:21 -1047.781707 41.3103 BFGS: 319 17:13:21 -1049.030387 42.1855 BFGS: 320 17:13:21 -1050.289172 43.0823 BFGS: 321 17:13:21 -1051.592326 43.9238 BFGS: 322 17:13:21 -1052.947478 44.7562 BFGS: 323 17:13:21 -1054.426545 45.4929 BFGS: 324 17:13:21 -1056.095119 46.1986 BFGS: 325 17:13:21 -1057.852684 46.6088 BFGS: 326 17:13:21 -1059.581639 46.8876 BFGS: 327 17:13:21 -1061.333535 46.9810 BFGS: 328 17:13:21 -1063.107718 47.0142 BFGS: 329 17:13:21 -1064.910140 46.9289 BFGS: 330 17:13:21 -1066.724234 46.7855 BFGS: 331 17:13:21 -1068.731990 46.0761 BFGS: 332 17:13:21 -1070.891331 43.1803 BFGS: 333 17:13:21 -1073.213572 42.8101 BFGS: 334 17:13:22 -1075.942482 41.8421 BFGS: 335 17:13:22 -1079.160537 41.2541 BFGS: 336 17:13:22 -1082.439567 40.8552 BFGS: 337 17:13:22 -1085.967022 40.1460 BFGS: 338 17:13:22 -1089.543577 39.8594 BFGS: 339 17:13:22 -1093.323022 38.8804 BFGS: 340 17:13:22 -1096.982495 37.9719 BFGS: 341 17:13:22 -1100.331835 37.1037 BFGS: 342 17:13:22 -1103.007109 37.4277 BFGS: 343 17:13:22 -1104.913318 38.1141 BFGS: 344 17:13:22 -1106.597116 38.4575 BFGS: 345 17:13:22 -1108.067558 38.7522 BFGS: 346 17:13:22 -1109.447757 38.8262 BFGS: 347 17:13:22 -1110.730925 38.8967 BFGS: 348 17:13:22 -1111.993129 38.7943 BFGS: 349 17:13:22 -1113.211607 38.7153 BFGS: 350 17:13:22 -1114.439502 38.4948 BFGS: 351 17:13:22 -1115.649217 38.2995 BFGS: 352 17:13:22 -1116.885208 37.9877 BFGS: 353 17:13:23 -1118.117134 37.7003 BFGS: 354 17:13:23 -1119.379568 37.3183 BFGS: 355 17:13:23 -1120.647479 36.9595 BFGS: 356 17:13:23 -1121.951270 36.5155 BFGS: 357 17:13:23 -1123.262697 36.1044 BFGS: 358 17:13:23 -1124.616397 35.6068 BFGS: 359 17:13:23 -1125.978271 35.1389 BFGS: 360 17:13:23 -1127.381729 34.5970 BFGS: 361 17:13:23 -1128.797756 34.0848 BFGS: 362 17:13:23 -1130.255737 33.5130 BFGS: 363 17:13:23 -1131.728181 32.9637 BFGS: 364 17:13:23 -1133.243188 32.3609 BFGS: 365 17:13:23 -1134.776962 31.7767 BFGS: 366 17:13:23 -1136.354001 31.1470 BFGS: 367 17:13:23 -1137.955253 30.5246 BFGS: 368 17:13:23 -1139.598003 29.8702 BFGS: 369 17:13:23 -1141.271171 29.2213 BFGS: 370 17:13:23 -1142.991241 28.5357 BFGS: 371 17:13:24 -1144.752454 27.8416 BFGS: 372 17:13:24 -1146.567771 27.1130 BFGS: 373 17:13:24 -1148.436187 26.3645 BFGS: 374 17:13:24 -1150.368657 25.5736 BFGS: 375 17:13:24 -1152.367729 24.9771 BFGS: 376 17:13:24 -1154.443864 24.4516 BFGS: 377 17:13:24 -1156.606614 23.9191 BFGS: 378 17:13:24 -1158.665208 23.4136 BFGS: 379 17:13:24 -1160.637756 22.9294 BFGS: 380 17:13:24 -1162.534604 22.4620 BFGS: 381 17:13:24 -1164.361091 22.0098 BFGS: 382 17:13:24 -1166.130064 21.5646 BFGS: 383 17:13:24 -1167.845731 21.1195 BFGS: 384 17:13:24 -1169.522453 20.6623 BFGS: 385 17:13:24 -1171.158031 20.1926 BFGS: 386 17:13:24 -1172.760111 19.6958 BFGS: 387 17:13:24 -1174.331750 19.1688 BFGS: 388 17:13:24 -1175.870099 18.6066 BFGS: 389 17:13:24 -1177.381002 17.9973 BFGS: 390 17:13:25 -1178.863864 17.3235 BFGS: 391 17:13:25 -1180.316714 16.5806 BFGS: 392 17:13:25 -1181.736907 15.7482 BFGS: 393 17:13:25 -1183.113517 14.8235 BFGS: 394 17:13:25 -1184.439344 13.7799 BFGS: 395 17:13:25 -1185.706848 12.6102 BFGS: 396 17:13:25 -1186.909864 11.3090 BFGS: 397 17:13:25 -1188.055865 10.3430 BFGS: 398 17:13:25 -1189.152391 9.8392 BFGS: 399 17:13:25 -1190.027321 10.5597 BFGS: 400 17:13:25 -1190.733834 11.0990 BFGS: 401 17:13:25 -1191.377859 11.4795 BFGS: 402 17:13:25 -1191.982237 11.7288 BFGS: 403 17:13:25 -1192.570588 11.8912 BFGS: 404 17:13:25 -1193.130195 11.9835 BFGS: 405 17:13:25 -1193.685027 12.0358 BFGS: 406 17:13:25 -1194.208958 12.0202 BFGS: 407 17:13:26 -1194.744404 11.9942 BFGS: 408 17:13:26 -1195.246050 11.9005 BFGS: 409 17:13:26 -1195.774631 11.8224 BFGS: 410 17:13:26 -1196.282842 11.6700 BFGS: 411 17:13:26 -1196.820591 11.5154 BFGS: 412 17:13:26 -1197.361701 11.2996 BFGS: 413 17:13:26 -1197.933040 11.0577 BFGS: 414 17:13:26 -1198.521738 10.7585 BFGS: 415 17:13:26 -1199.143185 10.4167 BFGS: 416 17:13:26 -1199.793921 10.0044 BFGS: 417 17:13:26 -1200.490884 9.8711 BFGS: 418 17:13:26 -1201.247735 9.9733 BFGS: 419 17:13:26 -1202.128751 9.7271 BFGS: 420 17:13:27 -1202.919467 9.0619 BFGS: 421 17:13:27 -1203.433238 8.4840 BFGS: 422 17:13:27 -1203.885043 7.9811 BFGS: 423 17:13:27 -1204.305484 7.5408 BFGS: 424 17:13:27 -1204.706906 7.6646 BFGS: 425 17:13:27 -1205.095783 7.7449 BFGS: 426 17:13:27 -1205.476730 7.7926 BFGS: 427 17:13:27 -1205.851506 7.8119 BFGS: 428 17:13:27 -1206.222347 7.8066 BFGS: 429 17:13:27 -1206.590751 7.7802 BFGS: 430 17:13:27 -1206.956904 7.7331 BFGS: 431 17:13:27 -1207.321342 7.6676 BFGS: 432 17:13:27 -1207.684560 7.5841 BFGS: 433 17:13:27 -1208.046493 7.4850 BFGS: 434 17:13:27 -1208.407449 7.3695 BFGS: 435 17:13:27 -1208.767469 7.2403 BFGS: 436 17:13:27 -1209.127100 7.0976 BFGS: 437 17:13:27 -1209.487864 6.9481 BFGS: 438 17:13:27 -1209.849668 6.8771 BFGS: 439 17:13:28 -1210.214525 7.0125 BFGS: 440 17:13:28 -1210.583675 7.1360 BFGS: 441 17:13:28 -1210.960260 7.3962 BFGS: 442 17:13:28 -1211.347619 7.6811 BFGS: 443 17:13:28 -1211.748427 7.9872 BFGS: 444 17:13:28 -1212.165903 8.3129 BFGS: 445 17:13:28 -1212.596386 8.6494 BFGS: 446 17:13:28 -1213.033947 8.9982 BFGS: 447 17:13:28 -1213.463863 9.3652 BFGS: 448 17:13:28 -1213.879877 9.7541 BFGS: 449 17:13:28 -1214.271519 10.1674 BFGS: 450 17:13:28 -1214.637599 10.6184 BFGS: 451 17:13:28 -1214.978989 11.1100 BFGS: 452 17:13:28 -1215.300701 11.6480 BFGS: 453 17:13:28 -1215.611357 12.2392 BFGS: 454 17:13:28 -1215.923685 12.8961 BFGS: 455 17:13:28 -1216.244855 13.6272 BFGS: 456 17:13:28 -1216.585757 14.4812 BFGS: 457 17:13:29 -1216.968615 15.5165 BFGS: 458 17:13:29 -1217.437510 16.9556 BFGS: 459 17:13:29 -1217.681770 17.1591 BFGS: 460 17:13:29 -1217.893646 17.1381 BFGS: 461 17:13:29 -1218.087747 17.0317 BFGS: 462 17:13:29 -1218.268787 16.8701 BFGS: 463 17:13:29 -1218.436266 16.6703 BFGS: 464 17:13:29 -1218.591872 16.4325 BFGS: 465 17:13:29 -1218.733685 16.1568 BFGS: 466 17:13:29 -1218.863845 15.8384 BFGS: 467 17:13:29 -1218.981812 15.4970 BFGS: 468 17:13:29 -1219.092653 15.1135 BFGS: 469 17:13:29 -1219.199385 14.7318 BFGS: 470 17:13:29 -1219.317791 14.2890 BFGS: 471 17:13:29 -1219.456869 13.9391 BFGS: 472 17:13:29 -1219.666166 13.4330 BFGS: 473 17:13:29 -1219.911043 13.4058 BFGS: 474 17:13:30 -1220.193289 13.3684 BFGS: 475 17:13:30 -1220.415961 13.6245 BFGS: 476 17:13:30 -1220.585424 13.7137 BFGS: 477 17:13:30 -1220.760401 13.6361 BFGS: 478 17:13:30 -1220.908211 13.3943 BFGS: 479 17:13:30 -1221.044081 13.0792 BFGS: 480 17:13:30 -1221.192410 12.7078 BFGS: 481 17:13:30 -1221.364767 12.2648 BFGS: 482 17:13:30 -1221.574327 11.7096 BFGS: 483 17:13:30 -1221.783583 11.1500 BFGS: 484 17:13:30 -1221.961923 10.7964 BFGS: 485 17:13:30 -1222.153112 10.6217 BFGS: 486 17:13:30 -1222.324043 10.5492 BFGS: 487 17:13:30 -1222.537257 10.4337 BFGS: 488 17:13:30 -1222.823593 10.1787 BFGS: 489 17:13:30 -1223.219669 9.6405 BFGS: 490 17:13:30 -1223.744892 8.3810 BFGS: 491 17:13:30 -1224.010984 7.3637 BFGS: 492 17:13:31 -1224.166724 6.7481 BFGS: 493 17:13:31 -1224.262328 6.7935 BFGS: 494 17:13:31 -1224.307842 7.0430 BFGS: 495 17:13:31 -1224.326460 7.0716 BFGS: 496 17:13:31 -1224.373952 7.1416 BFGS: 497 17:13:31 -1224.408127 7.0611 BFGS: 498 17:13:31 -1224.460685 6.7798 BFGS: 499 17:13:31 -1224.521712 6.6860 BFGS: 500 17:13:31 -1224.615398 6.7808 BFGS: 501 17:13:31 -1224.742881 6.7802 BFGS: 502 17:13:31 -1224.879959 6.6981 BFGS: 503 17:13:31 -1225.061464 6.5500 BFGS: 504 17:13:31 -1225.315353 6.3283 BFGS: 505 17:13:31 -1225.702315 5.9393 BFGS: 506 17:13:31 -1226.367363 5.0503 BFGS: 507 17:13:31 -1226.788263 6.0531 BFGS: 508 17:13:31 -1227.095049 7.3254 BFGS: 509 17:13:31 -1227.301558 8.3780 BFGS: 510 17:13:32 -1227.448595 9.3835 BFGS: 511 17:13:32 -1227.531283 10.5491 BFGS: 512 17:13:32 -1227.551391 10.9885 BFGS: 513 17:13:32 -1227.568169 11.4903 BFGS: 514 17:13:32 -1227.584013 11.7034 BFGS: 515 17:13:32 -1227.601590 11.8415 BFGS: 516 17:13:32 -1227.628549 11.6456 BFGS: 517 17:13:32 -1227.671794 11.1178 BFGS: 518 17:13:32 -1227.735734 10.1742 BFGS: 519 17:13:32 -1227.802071 9.2024 BFGS: 520 17:13:32 -1227.844933 8.8133 BFGS: 521 17:13:32 -1227.865749 8.8940 BFGS: 522 17:13:32 -1227.880623 9.0906 BFGS: 523 17:13:32 -1227.899507 9.3204 BFGS: 524 17:13:32 -1227.922190 9.4394 BFGS: 525 17:13:32 -1227.954007 9.3529 BFGS: 526 17:13:32 -1227.996827 8.9578 BFGS: 527 17:13:33 -1228.043354 8.2569 BFGS: 528 17:13:33 -1228.073484 7.6922 BFGS: 529 17:13:33 -1228.083099 7.5578 BFGS: 530 17:13:33 -1228.085611 7.6036 BFGS: 531 17:13:33 -1228.086918 7.6700 BFGS: 532 17:13:33 -1228.087671 7.7300 BFGS: 533 17:13:33 -1228.088092 7.7642 BFGS: 534 17:13:33 -1228.088360 7.7867 BFGS: 535 17:13:33 -1228.088488 7.7891 BFGS: 536 17:13:33 -1228.088587 7.7879 BFGS: 537 17:13:33 -1228.088600 7.7865 BFGS: 538 17:13:33 -1228.088631 7.7855 BFGS: 539 17:13:33 -1228.088652 7.7872 BFGS: 540 17:13:33 -1228.088723 7.7958 BFGS: 541 17:13:33 -1228.088844 7.8069 BFGS: 542 17:13:33 -1228.089169 7.8284 BFGS: 543 17:13:33 -1228.089904 7.8591 BFGS: 544 17:13:33 -1228.091783 7.9072 BFGS: 545 17:13:34 -1228.096457 7.9759 BFGS: 546 17:13:34 -1228.108493 8.0725 BFGS: 547 17:13:34 -1228.139428 8.1942 BFGS: 548 17:13:34 -1228.219282 8.3120 BFGS: 549 17:13:34 -1228.422421 8.3065 BFGS: 550 17:13:34 -1228.834899 7.9247 BFGS: 551 17:13:34 -1229.487600 6.9653 BFGS: 552 17:13:34 -1230.402645 5.9768 BFGS: 553 17:13:34 -1231.079227 5.3982 BFGS: 554 17:13:34 -1231.554113 4.0208 BFGS: 555 17:13:34 -1231.841432 1.9115 BFGS: 556 17:13:34 -1231.891433 1.5098 BFGS: 557 17:13:34 -1231.905051 1.4835 BFGS: 558 17:13:34 -1231.914658 1.5431 BFGS: 559 17:13:34 -1231.918293 1.6213 BFGS: 560 17:13:34 -1231.921337 1.8426 BFGS: 561 17:13:34 -1231.921751 1.8449 BFGS: 562 17:13:34 -1231.921962 1.8408 BFGS: 563 17:13:35 -1231.922047 1.8315 BFGS: 564 17:13:35 -1231.922089 1.8239 BFGS: 565 17:13:35 -1231.922098 1.8239 BFGS: 566 17:13:35 -1231.922115 1.8269 BFGS: 567 17:13:35 -1231.922123 1.8290 BFGS: 568 17:13:35 -1231.922157 1.8371 BFGS: 569 17:13:35 -1231.922219 1.8463 BFGS: 570 17:13:35 -1231.922395 1.8624 BFGS: 571 17:13:35 -1231.922818 1.8847 BFGS: 572 17:13:35 -1231.923925 1.9177 BFGS: 573 17:13:35 -1231.926745 1.9640 BFGS: 574 17:13:35 -1231.934035 2.0274 BFGS: 575 17:13:35 -1231.952623 2.1108 BFGS: 576 17:13:35 -1231.996797 2.2186 BFGS: 577 17:13:35 -1232.091496 2.6014 BFGS: 578 17:13:35 -1232.194370 2.7490 BFGS: 579 17:13:35 -1232.304159 2.7614 BFGS: 580 17:13:35 -1232.410561 2.6803 BFGS: 581 17:13:35 -1232.501180 2.5390 BFGS: 582 17:13:36 -1232.564173 2.7718 BFGS: 583 17:13:36 -1232.581266 2.9631 BFGS: 584 17:13:36 -1232.584738 2.9361 BFGS: 585 17:13:36 -1232.592754 2.8120 BFGS: 586 17:13:36 -1232.596955 2.7671 BFGS: 587 17:13:36 -1232.619446 2.6237 BFGS: 588 17:13:36 -1232.664399 2.5062 BFGS: 589 17:13:36 -1232.785945 2.4691 BFGS: 590 17:13:36 -1232.920019 2.5520 BFGS: 591 17:13:36 -1233.055028 2.6300 BFGS: 592 17:13:36 -1233.189946 2.6849 BFGS: 593 17:13:36 -1233.327061 2.7074 BFGS: 594 17:13:36 -1233.464363 2.7061 BFGS: 595 17:13:36 -1233.600073 2.6904 BFGS: 596 17:13:36 -1233.735796 2.6469 BFGS: 597 17:13:36 -1233.869292 2.5904 BFGS: 598 17:13:36 -1233.999340 2.5262 BFGS: 599 17:13:36 -1234.128314 2.4488 BFGS: 600 17:13:36 -1234.254978 2.3554 BFGS: 601 17:13:37 -1234.378373 2.2558 BFGS: 602 17:13:37 -1234.498129 2.1726 BFGS: 603 17:13:37 -1234.613282 2.0864 BFGS: 604 17:13:37 -1234.724377 1.9929 BFGS: 605 17:13:37 -1234.830731 1.8921 BFGS: 606 17:13:37 -1234.930859 1.7957 BFGS: 607 17:13:37 -1235.026072 1.6951 BFGS: 608 17:13:37 -1235.115433 1.5934 BFGS: 609 17:13:37 -1235.198049 1.4921 BFGS: 610 17:13:37 -1235.275969 1.4726 BFGS: 611 17:13:37 -1235.346399 1.4642 BFGS: 612 17:13:37 -1235.409853 1.4737 BFGS: 613 17:13:37 -1235.463743 1.4406 BFGS: 614 17:13:37 -1235.509852 1.4451 BFGS: 615 17:13:37 -1235.545670 1.3723 BFGS: 616 17:13:37 -1235.566918 1.3754 BFGS: 617 17:13:37 -1235.574124 1.1827 BFGS: 618 17:13:37 -1235.582430 1.1207 BFGS: 619 17:13:38 -1235.604512 0.9526 BFGS: 620 17:13:38 -1235.615007 0.9313 BFGS: 621 17:13:38 -1235.626018 0.8809 BFGS: 622 17:13:38 -1235.637007 0.8669 BFGS: 623 17:13:38 -1235.647307 0.8321 BFGS: 624 17:13:38 -1235.665096 0.7662 BFGS: 625 17:13:38 -1235.684664 0.6426 BFGS: 626 17:13:38 -1235.692502 0.4421 BFGS: 627 17:13:38 -1235.696549 0.4780 BFGS: 628 17:13:38 -1235.698103 0.4686 BFGS: 629 17:13:38 -1235.698973 0.4353 BFGS: 630 17:13:38 -1235.699348 0.4265 BFGS: 631 17:13:38 -1235.699674 0.4321 BFGS: 632 17:13:38 -1235.699782 0.4450 BFGS: 633 17:13:38 -1235.699870 0.4627 BFGS: 634 17:13:38 -1235.699883 0.4619 BFGS: 635 17:13:38 -1235.699921 0.4562 BFGS: 636 17:13:38 -1235.699961 0.4505 BFGS: 637 17:13:38 -1235.700068 0.4366 BFGS: 638 17:13:38 -1235.700250 0.4310 BFGS: 639 17:13:39 -1235.701189 0.4167 BFGS: 640 17:13:39 -1235.702653 0.3920 BFGS: 641 17:13:39 -1235.706147 0.3463 BFGS: 642 17:13:39 -1235.713767 0.3172 BFGS: 643 17:13:39 -1235.726632 0.3266 BFGS: 644 17:13:39 -1235.742125 0.3084 BFGS: 645 17:13:39 -1235.751903 0.1562 BFGS: 646 17:13:39 -1235.756757 0.0799 BFGS: 647 17:13:39 -1235.764421 0.2896 BFGS: 648 17:13:39 -1235.773125 0.1913 BFGS: 649 17:13:39 -1235.768642 0.6198 BFGS: 650 17:13:39 -1235.771158 0.3570 BFGS: 651 17:13:39 -1235.774842 0.3696 BFGS: 652 17:13:39 -1235.777784 0.1809 BFGS: 653 17:13:39 -1235.778843 0.1466 BFGS: 654 17:13:39 -1235.773021 0.4701 BFGS: 655 17:13:39 -1235.779933 0.1742 BFGS: 656 17:13:39 -1235.780100 0.1840 BFGS: 657 17:13:39 -1235.780324 0.2030 BFGS: 658 17:13:40 -1235.780511 0.2144 BFGS: 659 17:13:40 -1235.781140 0.2433 BFGS: 660 17:13:40 -1235.782116 0.2726 BFGS: 661 17:13:40 -1235.784538 0.3301 BFGS: 662 17:13:40 -1235.789218 0.4241 BFGS: 663 17:13:40 -1235.801228 0.5495 BFGS: 664 17:13:40 -1235.819023 0.5712 BFGS: 665 17:13:40 -1235.836191 0.3642 BFGS: 666 17:13:40 -1235.844137 0.1179 BFGS: 667 17:13:40 -1235.845374 0.0497 BFGS: 668 17:13:40 -1235.845476 0.0290 BFGS: 669 17:13:40 -1235.845486 0.0124 BFGS: 670 17:13:40 -1235.845487 0.0028 BFGS: 671 17:13:40 -1235.845488 0.0013 BFGS: 672 17:13:40 -1235.845488 0.0005 BFGS: 673 17:13:40 -1235.845488 0.0001 BFGS: 674 17:13:40 -1235.845488 0.0000 BFGS: 675 17:13:40 -1235.845488 0.0000 BFGS: 676 17:13:41 -1235.845488 0.0000 BFGS: 677 17:13:41 -1235.845488 0.0000 BFGS: 678 17:13:41 -1235.845488 0.0000 BFGS: 679 17:13:41 -1235.845488 0.0000 BFGS: 680 17:13:41 -1235.845488 0.0000 BFGS: 681 17:13:41 -1235.845488 0.0000 BFGS: 682 17:13:41 -1235.845488 0.0000 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