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 16:02:51 834.649233 923.381903 BFGS: 1 16:02:51 324.629629 395.904820 BFGS: 2 16:02:51 291.971572 719.243233 BFGS: 3 16:02:51 241.923573 598.906977 BFGS: 4 16:02:51 193.982372 589.441264 BFGS: 5 16:02:51 148.263401 554.562789 BFGS: 6 16:02:51 101.222765 512.541737 BFGS: 7 16:02:51 54.937557 469.005552 BFGS: 8 16:02:51 13.033907 437.694248 BFGS: 9 16:02:51 -28.794725 402.801371 BFGS: 10 16:02:51 -70.361632 364.389317 BFGS: 11 16:02:51 -112.521530 337.785726 BFGS: 12 16:02:51 -150.328237 316.119383 BFGS: 13 16:02:51 -185.901173 296.581339 BFGS: 14 16:02:51 -225.517687 275.086374 BFGS: 15 16:02:51 -262.697503 254.154602 BFGS: 16 16:02:51 -302.234008 230.557375 BFGS: 17 16:02:51 -335.831766 208.751294 BFGS: 18 16:02:51 -362.420433 191.546737 BFGS: 19 16:02:51 -384.098998 176.764750 BFGS: 20 16:02:51 -403.762750 164.501816 BFGS: 21 16:02:52 -422.751208 151.439096 BFGS: 22 16:02:52 -442.293529 139.588375 BFGS: 23 16:02:52 -463.156492 125.945765 BFGS: 24 16:02:52 -480.107743 115.810097 BFGS: 25 16:02:52 -494.641059 107.136912 BFGS: 26 16:02:52 -507.702288 99.734273 BFGS: 27 16:02:52 -519.989731 92.953143 BFGS: 28 16:02:52 -531.949935 86.562948 BFGS: 29 16:02:52 -543.958713 80.328204 BFGS: 30 16:02:52 -555.410493 74.559258 BFGS: 31 16:02:52 -564.903590 69.915075 BFGS: 32 16:02:53 -573.045386 66.050219 BFGS: 33 16:02:53 -580.231795 62.737588 BFGS: 34 16:02:53 -586.730583 59.836331 BFGS: 35 16:02:54 -592.722963 57.249496 BFGS: 36 16:02:54 -598.335921 54.905244 BFGS: 37 16:02:54 -603.655172 52.753915 BFGS: 38 16:02:55 -608.745621 50.761827 BFGS: 39 16:02:55 -613.644511 48.898521 BFGS: 40 16:02:55 -618.385160 47.609959 BFGS: 41 16:02:55 -622.984808 47.496858 BFGS: 42 16:02:55 -627.458249 47.351755 BFGS: 43 16:02:56 -631.804681 47.162455 BFGS: 44 16:02:56 -636.027915 46.914162 BFGS: 45 16:02:57 -640.131516 46.612182 BFGS: 46 16:02:57 -644.115430 46.246188 BFGS: 47 16:02:57 -647.981405 45.827025 BFGS: 48 16:02:58 -651.735104 45.347842 BFGS: 49 16:02:58 -655.377708 44.810683 BFGS: 50 16:02:58 -658.916245 44.224277 BFGS: 51 16:02:59 -662.357658 43.594593 BFGS: 52 16:03:00 -665.710676 42.930040 BFGS: 53 16:03:00 -668.984838 42.236751 BFGS: 54 16:03:01 -672.189408 41.520126 BFGS: 55 16:03:01 -675.335918 40.787937 BFGS: 56 16:03:02 -678.436839 40.035237 BFGS: 57 16:03:03 -681.501962 39.268043 BFGS: 58 16:03:03 -684.540910 38.484593 BFGS: 59 16:03:03 -687.569207 37.682369 BFGS: 60 16:03:04 -690.598308 36.857827 BFGS: 61 16:03:04 -693.636906 36.003657 BFGS: 62 16:03:05 -696.680940 35.115810 BFGS: 63 16:03:05 -699.769097 34.164986 BFGS: 64 16:03:06 -702.956473 33.120935 BFGS: 65 16:03:07 -706.354567 31.945655 BFGS: 66 16:03:07 -710.105124 30.609986 BFGS: 67 16:03:07 -714.252693 29.157567 BFGS: 68 16:03:08 -718.709617 27.661207 BFGS: 69 16:03:09 -722.969464 26.160382 BFGS: 70 16:03:09 -726.151725 25.039509 BFGS: 71 16:03:10 -728.812802 24.164728 BFGS: 72 16:03:10 -731.274834 23.373223 BFGS: 73 16:03:11 -733.630029 22.600551 BFGS: 74 16:03:12 -735.910660 21.831976 BFGS: 75 16:03:13 -738.134729 21.068519 BFGS: 76 16:03:14 -740.315343 20.318729 BFGS: 77 16:03:15 -742.463035 19.576076 BFGS: 78 16:03:16 -744.584417 18.847115 BFGS: 79 16:03:17 -746.685616 18.131963 BFGS: 80 16:03:17 -748.773768 17.431660 BFGS: 81 16:03:18 -750.851678 16.745960 BFGS: 82 16:03:18 -752.922932 16.075949 BFGS: 83 16:03:18 -754.990703 15.420296 BFGS: 84 16:03:18 -757.057732 14.781440 BFGS: 85 16:03:19 -759.125674 14.154306 BFGS: 86 16:03:19 -761.195061 13.543603 BFGS: 87 16:03:19 -763.277861 12.915598 BFGS: 88 16:03:19 -765.364881 12.699733 BFGS: 89 16:03:20 -767.418889 12.667843 BFGS: 90 16:03:20 -769.576725 12.668020 BFGS: 91 16:03:20 -771.731215 12.656778 BFGS: 92 16:03:20 -774.007394 12.693680 BFGS: 93 16:03:21 -776.235547 12.703048 BFGS: 94 16:03:21 -778.467729 12.690741 BFGS: 95 16:03:22 -780.749272 12.723994 BFGS: 96 16:03:23 -783.030331 12.754288 BFGS: 97 16:03:23 -785.311273 12.786207 BFGS: 98 16:03:24 -787.590961 12.816493 BFGS: 99 16:03:24 -789.868801 12.850674 BFGS: 100 16:03:25 -792.143588 12.883899 BFGS: 101 16:03:26 -794.414659 12.920150 BFGS: 102 16:03:26 -796.681583 12.961053 BFGS: 103 16:03:27 -798.942405 13.006871 BFGS: 104 16:03:27 -801.196285 13.058856 BFGS: 105 16:03:27 -803.442589 13.154482 BFGS: 106 16:03:27 -805.680541 13.626291 BFGS: 107 16:03:28 -807.909243 14.136086 BFGS: 108 16:03:28 -810.127138 14.698392 BFGS: 109 16:03:28 -812.332331 15.309496 BFGS: 110 16:03:29 -814.523973 15.980753 BFGS: 111 16:03:29 -816.703625 16.713766 BFGS: 112 16:03:29 -818.865861 17.506520 BFGS: 113 16:03:30 -821.009980 18.358549 BFGS: 114 16:03:30 -823.132956 19.265506 BFGS: 115 16:03:30 -825.233913 20.218917 BFGS: 116 16:03:31 -827.309418 21.202403 BFGS: 117 16:03:31 -829.358865 22.214820 BFGS: 118 16:03:31 -831.381632 23.240585 BFGS: 119 16:03:31 -833.375955 24.258086 BFGS: 120 16:03:31 -835.341004 25.254044 BFGS: 121 16:03:32 -837.278551 26.209644 BFGS: 122 16:03:32 -839.190971 27.125760 BFGS: 123 16:03:32 -841.082386 27.982857 BFGS: 124 16:03:32 -842.956867 28.793189 BFGS: 125 16:03:32 -844.818082 29.533862 BFGS: 126 16:03:32 -846.669424 30.230198 BFGS: 127 16:03:32 -848.515325 30.865753 BFGS: 128 16:03:33 -850.357068 31.467969 BFGS: 129 16:03:33 -852.197199 32.018660 BFGS: 130 16:03:33 -854.035400 32.532713 BFGS: 131 16:03:33 -855.872810 32.996475 BFGS: 132 16:03:33 -857.707653 33.441089 BFGS: 133 16:03:34 -859.538807 33.843972 BFGS: 134 16:03:34 -861.364921 34.231386 BFGS: 135 16:03:34 -863.183918 34.575434 BFGS: 136 16:03:34 -864.994592 34.920177 BFGS: 137 16:03:34 -866.795631 35.215529 BFGS: 138 16:03:34 -868.584466 35.524297 BFGS: 139 16:03:34 -870.361858 35.772508 BFGS: 140 16:03:34 -872.123772 36.071485 BFGS: 141 16:03:35 -873.872013 36.271892 BFGS: 142 16:03:35 -875.601147 36.569359 BFGS: 143 16:03:35 -877.315661 36.718496 BFGS: 144 16:03:35 -879.009534 37.043512 BFGS: 145 16:03:35 -880.687562 37.142209 BFGS: 146 16:03:35 -882.342696 37.475772 BFGS: 147 16:03:35 -883.980608 37.552061 BFGS: 148 16:03:35 -885.596072 37.856714 BFGS: 149 16:03:36 -887.193228 37.938098 BFGS: 150 16:03:36 -888.768951 38.197960 BFGS: 151 16:03:36 -890.324976 38.284481 BFGS: 152 16:03:36 -891.859807 38.484264 BFGS: 153 16:03:36 -893.374316 38.566396 BFGS: 154 16:03:36 -894.868934 38.717814 BFGS: 155 16:03:36 -896.343279 38.779999 BFGS: 156 16:03:36 -897.798273 38.881200 BFGS: 157 16:03:36 -899.234261 38.912242 BFGS: 158 16:03:36 -900.650818 38.963632 BFGS: 159 16:03:36 -902.047701 38.961269 BFGS: 160 16:03:37 -903.425914 38.968829 BFGS: 161 16:03:37 -904.784758 38.923030 BFGS: 162 16:03:37 -906.125550 38.878820 BFGS: 163 16:03:37 -907.446614 38.787112 BFGS: 164 16:03:37 -908.749290 38.705365 BFGS: 165 16:03:37 -910.031672 38.561397 BFGS: 166 16:03:37 -911.294977 38.425800 BFGS: 167 16:03:37 -912.537560 38.237587 BFGS: 168 16:03:37 -913.759923 38.058082 BFGS: 169 16:03:37 -914.961199 37.815695 BFGS: 170 16:03:38 -916.142133 37.597877 BFGS: 171 16:03:38 -917.301828 37.331234 BFGS: 172 16:03:38 -918.440438 37.073918 BFGS: 173 16:03:38 -919.556073 36.766556 BFGS: 174 16:03:38 -920.651183 36.488503 BFGS: 175 16:03:38 -921.723578 36.158303 BFGS: 176 16:03:38 -922.776877 35.871376 BFGS: 177 16:03:38 -923.808910 35.530329 BFGS: 178 16:03:38 -924.824258 35.246383 BFGS: 179 16:03:38 -925.821118 34.897720 BFGS: 180 16:03:39 -926.804767 34.625404 BFGS: 181 16:03:39 -927.773277 34.287330 BFGS: 182 16:03:39 -928.732040 34.025754 BFGS: 183 16:03:39 -929.679921 33.709547 BFGS: 184 16:03:39 -930.621774 33.458170 BFGS: 185 16:03:39 -931.556430 33.160050 BFGS: 186 16:03:40 -932.487292 32.911553 BFGS: 187 16:03:40 -933.414392 32.632317 BFGS: 188 16:03:40 -934.339201 32.398222 BFGS: 189 16:03:40 -935.262418 32.126817 BFGS: 190 16:03:40 -936.184918 31.884031 BFGS: 191 16:03:41 -937.106775 31.618562 BFGS: 192 16:03:41 -938.028302 31.370853 BFGS: 193 16:03:41 -938.950444 31.121305 BFGS: 194 16:03:41 -939.872699 30.854153 BFGS: 195 16:03:41 -940.794494 30.593659 BFGS: 196 16:03:41 -941.715358 30.334364 BFGS: 197 16:03:41 -942.635520 30.074712 BFGS: 198 16:03:41 -943.554746 29.818205 BFGS: 199 16:03:42 -944.473178 29.562413 BFGS: 200 16:03:42 -945.390492 29.313929 BFGS: 201 16:03:42 -946.306679 29.072279 BFGS: 202 16:03:42 -947.221984 28.838621 BFGS: 203 16:03:42 -948.135962 28.604111 BFGS: 204 16:03:42 -949.048198 28.385538 BFGS: 205 16:03:42 -949.959479 28.156335 BFGS: 206 16:03:42 -950.868689 27.959261 BFGS: 207 16:03:42 -951.776956 27.751387 BFGS: 208 16:03:42 -952.682421 27.579618 BFGS: 209 16:03:42 -953.585759 27.382775 BFGS: 210 16:03:42 -954.486865 27.235681 BFGS: 211 16:03:43 -955.384822 27.042995 BFGS: 212 16:03:43 -956.279277 26.922667 BFGS: 213 16:03:43 -957.170203 26.737280 BFGS: 214 16:03:43 -958.057219 26.629551 BFGS: 215 16:03:43 -958.940644 26.455365 BFGS: 216 16:03:43 -959.818795 26.359279 BFGS: 217 16:03:43 -960.692373 26.197010 BFGS: 218 16:03:43 -961.560912 26.091829 BFGS: 219 16:03:43 -962.424777 25.936027 BFGS: 220 16:03:43 -963.283747 25.837374 BFGS: 221 16:03:44 -964.137878 25.683464 BFGS: 222 16:03:44 -964.987882 25.574715 BFGS: 223 16:03:44 -965.832494 25.421112 BFGS: 224 16:03:44 -966.672626 25.298921 BFGS: 225 16:03:44 -967.509233 25.157832 BFGS: 226 16:03:44 -968.341614 25.023842 BFGS: 227 16:03:44 -969.168912 24.861906 BFGS: 228 16:03:44 -969.989797 24.701211 BFGS: 229 16:03:44 -970.804972 24.531769 BFGS: 230 16:03:44 -971.612615 24.359219 BFGS: 231 16:03:44 -972.413757 24.730824 BFGS: 232 16:03:45 -973.206971 25.075601 BFGS: 233 16:03:45 -973.992865 25.452714 BFGS: 234 16:03:45 -974.769318 25.776654 BFGS: 235 16:03:45 -975.538416 26.147200 BFGS: 236 16:03:45 -976.297290 26.457495 BFGS: 237 16:03:45 -977.049051 26.824617 BFGS: 238 16:03:46 -977.789309 27.124163 BFGS: 239 16:03:46 -978.523041 27.484199 BFGS: 240 16:03:46 -979.245808 27.780400 BFGS: 241 16:03:46 -979.962431 28.130375 BFGS: 242 16:03:46 -980.669893 28.431474 BFGS: 243 16:03:47 -981.372096 28.769361 BFGS: 244 16:03:47 -982.066584 29.078978 BFGS: 245 16:03:47 -982.757302 29.406574 BFGS: 246 16:03:47 -983.442144 29.723070 BFGS: 247 16:03:47 -984.124990 30.039626 BFGS: 248 16:03:48 -984.804186 30.372629 BFGS: 249 16:03:48 -985.483107 30.674413 BFGS: 250 16:03:48 -986.158952 31.027495 BFGS: 251 16:03:48 -986.836638 31.309905 BFGS: 252 16:03:48 -987.512296 31.680683 BFGS: 253 16:03:49 -988.192206 31.960884 BFGS: 254 16:03:49 -988.871721 32.329434 BFGS: 255 16:03:49 -989.556649 32.627752 BFGS: 256 16:03:49 -990.244787 32.989172 BFGS: 257 16:03:49 -990.940242 33.300763 BFGS: 258 16:03:49 -991.641931 33.651037 BFGS: 259 16:03:49 -992.353395 33.980504 BFGS: 260 16:03:49 -993.074815 34.330902 BFGS: 261 16:03:50 -993.809789 34.678056 BFGS: 262 16:03:50 -994.559729 35.034602 BFGS: 263 16:03:50 -995.330859 35.398898 BFGS: 264 16:03:50 -996.127965 35.757373 BFGS: 265 16:03:50 -996.916812 36.123356 BFGS: 266 16:03:51 -997.720157 36.389069 BFGS: 267 16:03:51 -998.493500 36.698099 BFGS: 268 16:03:51 -999.305483 36.891893 BFGS: 269 16:03:51 -1000.068051 37.191962 BFGS: 270 16:03:52 -1000.863101 37.356883 BFGS: 271 16:03:52 -1001.627765 37.595371 BFGS: 272 16:03:52 -1002.402165 37.768172 BFGS: 273 16:03:52 -1003.178299 37.948611 BFGS: 274 16:03:52 -1003.957039 38.121653 BFGS: 275 16:03:52 -1004.748608 38.289865 BFGS: 276 16:03:52 -1005.547072 38.471860 BFGS: 277 16:03:53 -1006.339425 38.690188 BFGS: 278 16:03:53 -1007.150578 38.868930 BFGS: 279 16:03:53 -1007.953925 39.104949 BFGS: 280 16:03:53 -1008.776732 39.313503 BFGS: 281 16:03:53 -1009.595337 39.575851 BFGS: 282 16:03:53 -1010.418087 39.849194 BFGS: 283 16:03:54 -1011.241460 40.148464 BFGS: 284 16:03:54 -1012.084851 40.424563 BFGS: 285 16:03:54 -1012.920873 40.770508 BFGS: 286 16:03:54 -1013.777171 41.106777 BFGS: 287 16:03:55 -1014.620198 41.531997 BFGS: 288 16:03:55 -1015.608288 41.593666 BFGS: 289 16:03:55 -1016.526721 41.938480 BFGS: 290 16:03:55 -1017.452433 42.293581 BFGS: 291 16:03:55 -1018.379166 42.658172 BFGS: 292 16:03:55 -1019.332235 42.994965 BFGS: 293 16:03:55 -1020.295756 43.327632 BFGS: 294 16:03:56 -1021.310885 43.569522 BFGS: 295 16:03:56 -1022.364835 43.738749 BFGS: 296 16:03:56 -1023.380089 43.729183 BFGS: 297 16:03:56 -1024.357430 43.646357 BFGS: 298 16:03:57 -1025.323987 43.448294 BFGS: 299 16:03:57 -1026.353746 43.239709 BFGS: 300 16:03:57 -1027.397852 42.915877 BFGS: 301 16:03:57 -1028.588724 42.623915 BFGS: 302 16:03:57 -1029.706966 42.174952 BFGS: 303 16:03:57 -1030.837124 41.918522 BFGS: 304 16:03:58 -1032.043090 41.382332 BFGS: 305 16:03:58 -1033.232426 41.011037 BFGS: 306 16:03:58 -1034.564684 40.517189 BFGS: 307 16:03:58 -1035.838784 40.046414 BFGS: 308 16:03:58 -1037.179418 39.591565 BFGS: 309 16:03:58 -1038.510417 39.085993 BFGS: 310 16:03:59 -1039.891932 38.658832 BFGS: 311 16:03:59 -1041.272273 38.139080 BFGS: 312 16:03:59 -1042.701193 37.747112 BFGS: 313 16:03:59 -1044.124819 37.240059 BFGS: 314 16:03:59 -1045.586031 37.170105 BFGS: 315 16:03:59 -1047.060695 37.862563 BFGS: 316 16:04:00 -1048.552404 38.572888 BFGS: 317 16:04:00 -1050.070105 39.297300 BFGS: 318 16:04:00 -1051.588882 40.037674 BFGS: 319 16:04:00 -1053.147548 40.754471 BFGS: 320 16:04:00 -1054.693547 41.487851 BFGS: 321 16:04:00 -1056.310191 42.154848 BFGS: 322 16:04:01 -1057.906838 42.850095 BFGS: 323 16:04:01 -1059.653166 43.403790 BFGS: 324 16:04:01 -1061.387857 44.045644 BFGS: 325 16:04:01 -1063.424962 44.442789 BFGS: 326 16:04:01 -1065.523778 44.993148 BFGS: 327 16:04:02 -1068.188278 45.243040 BFGS: 328 16:04:02 -1071.119566 45.679011 BFGS: 329 16:04:02 -1074.420125 45.777333 BFGS: 330 16:04:02 -1077.571545 45.927232 BFGS: 331 16:04:02 -1080.645203 45.860341 BFGS: 332 16:04:02 -1083.562332 45.751920 BFGS: 333 16:04:03 -1086.367793 45.605239 BFGS: 334 16:04:03 -1089.036091 45.638292 BFGS: 335 16:04:03 -1091.608406 45.421497 BFGS: 336 16:04:03 -1094.084652 45.225962 BFGS: 337 16:04:03 -1096.507044 44.800042 BFGS: 338 16:04:03 -1098.874708 44.432672 BFGS: 339 16:04:03 -1101.232355 43.836668 BFGS: 340 16:04:04 -1103.561263 43.358606 BFGS: 341 16:04:04 -1105.925656 42.643652 BFGS: 342 16:04:04 -1108.283403 42.087037 BFGS: 343 16:04:04 -1110.714541 41.268568 BFGS: 344 16:04:04 -1113.167865 40.615936 BFGS: 345 16:04:04 -1115.807345 39.427263 BFGS: 346 16:04:04 -1118.602678 38.262083 BFGS: 347 16:04:04 -1120.781520 36.765632 BFGS: 348 16:04:04 -1122.743573 35.987329 BFGS: 349 16:04:04 -1124.534233 34.902298 BFGS: 350 16:04:05 -1126.444484 34.084796 BFGS: 351 16:04:05 -1128.268406 33.116308 BFGS: 352 16:04:05 -1130.216466 32.240632 BFGS: 353 16:04:05 -1132.148333 31.322948 BFGS: 354 16:04:05 -1134.182877 30.428127 BFGS: 355 16:04:05 -1136.233009 29.521503 BFGS: 356 16:04:05 -1138.374834 28.618493 BFGS: 357 16:04:05 -1140.547021 27.717768 BFGS: 358 16:04:05 -1142.801819 26.808550 BFGS: 359 16:04:06 -1145.097578 25.899845 BFGS: 360 16:04:06 -1147.469057 24.983106 BFGS: 361 16:04:06 -1149.882326 24.066071 BFGS: 362 16:04:06 -1152.369324 23.137107 BFGS: 363 16:04:06 -1154.896806 22.207018 BFGS: 364 16:04:06 -1157.494887 21.258196 BFGS: 365 16:04:06 -1160.122413 20.307111 BFGS: 366 16:04:07 -1162.818036 19.330528 BFGS: 367 16:04:07 -1165.524985 18.346960 BFGS: 368 16:04:07 -1168.293973 17.308877 BFGS: 369 16:04:07 -1171.035529 16.257438 BFGS: 370 16:04:07 -1173.599692 15.206355 BFGS: 371 16:04:07 -1175.887809 14.232780 BFGS: 372 16:04:08 -1177.914284 13.289214 BFGS: 373 16:04:08 -1179.713026 12.412312 BFGS: 374 16:04:08 -1181.291459 11.566451 BFGS: 375 16:04:08 -1182.679224 10.798536 BFGS: 376 16:04:09 -1183.895795 10.101530 BFGS: 377 16:04:09 -1184.957443 9.502753 BFGS: 378 16:04:09 -1185.895250 9.586307 BFGS: 379 16:04:09 -1186.725458 10.268932 BFGS: 380 16:04:09 -1187.483905 10.926222 BFGS: 381 16:04:10 -1188.191147 11.580228 BFGS: 382 16:04:10 -1188.874452 12.219332 BFGS: 383 16:04:10 -1189.549565 12.842757 BFGS: 384 16:04:10 -1190.234743 13.454827 BFGS: 385 16:04:10 -1190.936727 14.061102 BFGS: 386 16:04:11 -1191.650723 14.654138 BFGS: 387 16:04:11 -1192.374757 15.244089 BFGS: 388 16:04:11 -1193.097483 15.828189 BFGS: 389 16:04:11 -1193.818692 16.417188 BFGS: 390 16:04:11 -1194.610161 17.557254 BFGS: 391 16:04:11 -1195.490866 18.206147 BFGS: 392 16:04:11 -1196.614933 18.118281 BFGS: 393 16:04:12 -1197.704428 17.864746 BFGS: 394 16:04:12 -1198.774921 17.783616 BFGS: 395 16:04:12 -1199.841018 17.580175 BFGS: 396 16:04:12 -1200.886743 17.295404 BFGS: 397 16:04:12 -1201.916741 16.912961 BFGS: 398 16:04:13 -1202.908421 16.460241 BFGS: 399 16:04:13 -1203.873809 15.846022 BFGS: 400 16:04:13 -1204.763689 15.122320 BFGS: 401 16:04:13 -1205.513156 14.017708 BFGS: 402 16:04:13 -1205.930967 13.353691 BFGS: 403 16:04:13 -1206.447332 12.081227 BFGS: 404 16:04:14 -1206.915857 11.604674 BFGS: 405 16:04:14 -1207.278830 11.202881 BFGS: 406 16:04:14 -1207.634432 10.966312 BFGS: 407 16:04:14 -1207.969213 10.735347 BFGS: 408 16:04:14 -1208.292432 10.533102 BFGS: 409 16:04:14 -1208.604468 10.456802 BFGS: 410 16:04:14 -1208.910884 10.624707 BFGS: 411 16:04:15 -1209.215604 10.779286 BFGS: 412 16:04:15 -1209.522967 10.928282 BFGS: 413 16:04:15 -1209.837544 11.077543 BFGS: 414 16:04:15 -1210.152422 11.229632 BFGS: 415 16:04:15 -1210.446486 11.377286 BFGS: 416 16:04:15 -1210.728099 11.525927 BFGS: 417 16:04:16 -1211.002857 11.676671 BFGS: 418 16:04:16 -1211.274478 11.824965 BFGS: 419 16:04:16 -1211.544704 11.980162 BFGS: 420 16:04:16 -1211.814096 12.126618 BFGS: 421 16:04:16 -1212.082721 12.263434 BFGS: 422 16:04:16 -1212.350186 12.384519 BFGS: 423 16:04:16 -1212.614629 12.475290 BFGS: 424 16:04:17 -1212.873518 12.521743 BFGS: 425 16:04:17 -1213.124549 12.512372 BFGS: 426 16:04:17 -1213.365758 12.411901 BFGS: 427 16:04:17 -1213.595939 12.148262 BFGS: 428 16:04:17 -1213.756600 11.782739 BFGS: 429 16:04:17 -1213.902355 11.326784 BFGS: 430 16:04:18 -1214.056366 10.832382 BFGS: 431 16:04:18 -1214.224252 10.294785 BFGS: 432 16:04:18 -1214.407824 9.760216 BFGS: 433 16:04:18 -1214.608877 9.330338 BFGS: 434 16:04:19 -1214.817526 9.391891 BFGS: 435 16:04:19 -1215.079111 9.623262 BFGS: 436 16:04:19 -1215.452849 9.953625 BFGS: 437 16:04:19 -1216.017318 10.663915 BFGS: 438 16:04:20 -1216.702455 11.782103 BFGS: 439 16:04:20 -1217.135325 12.661558 BFGS: 440 16:04:20 -1217.451648 13.043158 BFGS: 441 16:04:20 -1217.715892 13.473213 BFGS: 442 16:04:20 -1217.971190 13.734790 BFGS: 443 16:04:21 -1218.207870 14.087784 BFGS: 444 16:04:21 -1218.446967 14.312219 BFGS: 445 16:04:21 -1218.682169 14.576737 BFGS: 446 16:04:21 -1218.926731 14.733261 BFGS: 447 16:04:22 -1219.174278 14.879262 BFGS: 448 16:04:22 -1219.432962 15.316759 BFGS: 449 16:04:22 -1219.696396 15.895216 BFGS: 450 16:04:22 -1219.968897 16.562550 BFGS: 451 16:04:23 -1220.243993 17.230917 BFGS: 452 16:04:23 -1220.521315 17.989968 BFGS: 453 16:04:23 -1220.796374 18.739471 BFGS: 454 16:04:23 -1221.078519 19.595687 BFGS: 455 16:04:23 -1221.350711 20.207596 BFGS: 456 16:04:24 -1221.625253 20.453299 BFGS: 457 16:04:24 -1222.052165 19.846867 BFGS: 458 16:04:24 -1222.511968 19.190657 BFGS: 459 16:04:24 -1223.038412 17.693794 BFGS: 460 16:04:24 -1223.523425 17.172810 BFGS: 461 16:04:25 -1223.988981 16.564608 BFGS: 462 16:04:25 -1224.399990 16.307642 BFGS: 463 16:04:25 -1224.771337 16.052114 BFGS: 464 16:04:25 -1225.098169 15.849246 BFGS: 465 16:04:25 -1225.389489 15.628236 BFGS: 466 16:04:26 -1225.652167 15.381891 BFGS: 467 16:04:26 -1225.897555 15.090936 BFGS: 468 16:04:26 -1226.113638 14.753326 BFGS: 469 16:04:26 -1226.303279 14.395925 BFGS: 470 16:04:27 -1226.476560 13.976515 BFGS: 471 16:04:27 -1226.634390 13.553435 BFGS: 472 16:04:27 -1226.787905 13.459271 BFGS: 473 16:04:27 -1226.929029 13.652454 BFGS: 474 16:04:28 -1227.072954 13.601798 BFGS: 475 16:04:28 -1227.202951 13.951113 BFGS: 476 16:04:28 -1227.343322 13.831877 BFGS: 477 16:04:28 -1227.462697 14.405913 BFGS: 478 16:04:28 -1227.608106 14.283943 BFGS: 479 16:04:29 -1227.753767 15.185921 BFGS: 480 16:04:29 -1227.964729 15.183564 BFGS: 481 16:04:29 -1228.293466 15.679093 BFGS: 482 16:04:29 -1228.737129 15.794154 BFGS: 483 16:04:29 -1229.259536 16.099619 BFGS: 484 16:04:29 -1229.813019 16.286977 BFGS: 485 16:04:30 -1230.385333 16.365539 BFGS: 486 16:04:30 -1231.008507 16.448456 BFGS: 487 16:04:30 -1231.553004 17.521334 BFGS: 488 16:04:30 -1232.235973 18.380494 BFGS: 489 16:04:30 -1232.818125 19.574846 BFGS: 490 16:04:31 -1233.395345 20.789676 BFGS: 491 16:04:31 -1233.941131 21.859564 BFGS: 492 16:04:31 -1234.421564 22.407202 BFGS: 493 16:04:31 -1234.993963 22.283152 BFGS: 494 16:04:31 -1235.616539 22.514065 BFGS: 495 16:04:32 -1236.182260 22.885986 BFGS: 496 16:04:32 -1236.692982 23.285780 BFGS: 497 16:04:32 -1237.058066 23.534547 BFGS: 498 16:04:32 -1237.451126 23.715320 BFGS: 499 16:04:32 -1237.849085 23.834827 BFGS: 500 16:04:32 -1238.275371 23.889362 BFGS: 501 16:04:33 -1238.706800 23.935183 BFGS: 502 16:04:33 -1239.179054 23.898162 BFGS: 503 16:04:33 -1239.628642 23.922417 BFGS: 504 16:04:33 -1240.141107 23.820773 BFGS: 505 16:04:33 -1240.627376 23.793734 BFGS: 506 16:04:33 -1241.153330 23.700388 BFGS: 507 16:04:34 -1241.684048 23.621585 BFGS: 508 16:04:34 -1242.235260 23.521279 BFGS: 509 16:04:34 -1242.803120 23.421013 BFGS: 510 16:04:34 -1243.385406 23.312442 BFGS: 511 16:04:34 -1243.981003 23.202601 BFGS: 512 16:04:34 -1244.597551 23.088466 BFGS: 513 16:04:34 -1245.226910 22.976559 BFGS: 514 16:04:35 -1245.871516 22.866180 BFGS: 515 16:04:35 -1246.519697 22.760557 BFGS: 516 16:04:35 -1247.202052 22.636086 BFGS: 517 16:04:35 -1247.930915 22.511498 BFGS: 518 16:04:35 -1248.755605 22.347254 BFGS: 519 16:04:35 -1249.718426 22.164962 BFGS: 520 16:04:36 -1250.864139 21.951248 BFGS: 521 16:04:36 -1252.358607 21.665733 BFGS: 522 16:04:36 -1254.123012 21.452454 BFGS: 523 16:04:36 -1255.601840 20.820636 BFGS: 524 16:04:36 -1257.776685 20.512043 BFGS: 525 16:04:36 -1259.793583 20.222704 BFGS: 526 16:04:37 -1261.151952 19.567504 BFGS: 527 16:04:37 -1262.161862 18.160897 BFGS: 528 16:04:37 -1262.766165 17.160219 BFGS: 529 16:04:37 -1263.512392 14.948488 BFGS: 530 16:04:37 -1264.031755 15.153277 BFGS: 531 16:04:37 -1264.436042 15.326007 BFGS: 532 16:04:38 -1264.776393 15.028419 BFGS: 533 16:04:38 -1265.067742 15.050296 BFGS: 534 16:04:38 -1265.361633 14.914042 BFGS: 535 16:04:38 -1265.657185 14.868284 BFGS: 536 16:04:38 -1265.977037 14.803408 BFGS: 537 16:04:38 -1266.287943 14.639036 BFGS: 538 16:04:39 -1266.586019 14.391065 BFGS: 539 16:04:39 -1266.862177 14.045132 BFGS: 540 16:04:39 -1267.113485 13.622071 BFGS: 541 16:04:39 -1267.336388 13.127596 BFGS: 542 16:04:40 -1267.527668 12.577757 BFGS: 543 16:04:40 -1267.688146 12.348510 BFGS: 544 16:04:40 -1267.818317 12.371510 BFGS: 545 16:04:40 -1267.919759 12.353903 BFGS: 546 16:04:40 -1267.998218 12.282464 BFGS: 547 16:04:41 -1268.061676 12.141663 BFGS: 548 16:04:41 -1268.117871 11.938027 BFGS: 549 16:04:41 -1268.176547 11.874001 BFGS: 550 16:04:41 -1268.238381 12.228461 BFGS: 551 16:04:42 -1268.296135 12.527466 BFGS: 552 16:04:42 -1268.369183 12.771902 BFGS: 553 16:04:42 -1268.453424 13.459005 BFGS: 554 16:04:42 -1268.518565 14.140399 BFGS: 555 16:04:42 -1268.579322 14.638809 BFGS: 556 16:04:43 -1268.637205 14.991212 BFGS: 557 16:04:43 -1268.692488 15.226839 BFGS: 558 16:04:43 -1268.745915 15.346186 BFGS: 559 16:04:43 -1268.797555 15.334405 BFGS: 560 16:04:43 -1268.849291 15.122774 BFGS: 561 16:04:44 -1268.893880 14.670781 BFGS: 562 16:04:44 -1268.937774 14.091481 BFGS: 563 16:04:44 -1268.988299 13.392954 BFGS: 564 16:04:44 -1269.035168 12.940250 BFGS: 565 16:04:44 -1269.095260 12.665176 BFGS: 566 16:04:44 -1269.179536 12.623465 BFGS: 567 16:04:44 -1269.290889 13.118641 BFGS: 568 16:04:44 -1269.399368 13.445264 BFGS: 569 16:04:44 -1269.511820 13.564507 BFGS: 570 16:04:44 -1269.665707 13.503258 BFGS: 571 16:04:45 -1269.906836 13.243871 BFGS: 572 16:04:45 -1270.123612 12.893739 BFGS: 573 16:04:45 -1270.300613 12.744881 BFGS: 574 16:04:45 -1270.455109 12.653995 BFGS: 575 16:04:45 -1270.563581 12.584704 BFGS: 576 16:04:45 -1270.647374 12.543255 BFGS: 577 16:04:45 -1270.714887 12.716897 BFGS: 578 16:04:45 -1270.768058 12.845224 BFGS: 579 16:04:45 -1270.810160 12.946615 BFGS: 580 16:04:45 -1270.841152 13.016156 BFGS: 581 16:04:45 -1270.861666 13.051192 BFGS: 582 16:04:45 -1270.872586 13.040778 BFGS: 583 16:04:45 -1270.877823 12.998410 BFGS: 584 16:04:45 -1270.893593 12.768969 BFGS: 585 16:04:45 -1270.906512 12.559884 BFGS: 586 16:04:45 -1270.927320 12.403666 BFGS: 587 16:04:46 -1270.957052 12.386554 BFGS: 588 16:04:46 -1271.003275 12.324055 BFGS: 589 16:04:46 -1271.074770 12.199739 BFGS: 590 16:04:46 -1271.181579 11.990857 BFGS: 591 16:04:46 -1271.345284 11.948597 BFGS: 592 16:04:46 -1271.413060 12.425099 BFGS: 593 16:04:46 -1271.438373 12.760710 BFGS: 594 16:04:46 -1271.445611 12.916408 BFGS: 595 16:04:46 -1271.446990 12.939678 BFGS: 596 16:04:46 -1271.447838 12.963345 BFGS: 597 16:04:46 -1271.447946 12.959877 BFGS: 598 16:04:46 -1271.448116 12.942108 BFGS: 599 16:04:47 -1271.448200 12.930634 BFGS: 600 16:04:47 -1271.448466 12.902977 BFGS: 601 16:04:47 -1271.448938 12.873574 BFGS: 602 16:04:47 -1271.450059 12.841112 BFGS: 603 16:04:47 -1271.452461 12.819610 BFGS: 604 16:04:47 -1271.457955 12.829368 BFGS: 605 16:04:47 -1271.470583 12.900544 BFGS: 606 16:04:47 -1271.500558 13.083865 BFGS: 607 16:04:47 -1271.572962 13.449974 BFGS: 608 16:04:48 -1271.749979 14.089475 BFGS: 609 16:04:48 -1272.178661 15.064560 BFGS: 610 16:04:48 -1272.948498 15.902953 BFGS: 611 16:04:48 -1274.042328 16.292042 BFGS: 612 16:04:48 -1275.447054 16.159911 BFGS: 613 16:04:49 -1277.058744 15.514922 BFGS: 614 16:04:49 -1278.799413 14.378770 BFGS: 615 16:04:49 -1280.635068 12.702424 BFGS: 616 16:04:49 -1282.574891 10.248443 BFGS: 617 16:04:49 -1284.266224 6.813694 BFGS: 618 16:04:49 -1285.055411 3.388894 BFGS: 619 16:04:49 -1285.147551 1.340956 BFGS: 620 16:04:49 -1285.212874 1.369652 BFGS: 621 16:04:50 -1285.237359 1.518311 BFGS: 622 16:04:50 -1285.241553 1.539389 BFGS: 623 16:04:50 -1285.242721 1.512917 BFGS: 624 16:04:50 -1285.243002 1.481363 BFGS: 625 16:04:50 -1285.243150 1.459078 BFGS: 626 16:04:50 -1285.243236 1.437200 BFGS: 627 16:04:50 -1285.243273 1.423967 BFGS: 628 16:04:50 -1285.243297 1.406158 BFGS: 629 16:04:50 -1285.243306 1.400133 BFGS: 630 16:04:50 -1285.243314 1.394287 BFGS: 631 16:04:51 -1285.243317 1.392788 BFGS: 632 16:04:51 -1285.243319 1.391849 BFGS: 633 16:04:51 -1285.243319 1.391759 BFGS: 634 16:04:51 -1285.243320 1.391865 BFGS: 635 16:04:51 -1285.243320 1.391988 BFGS: 636 16:04:51 -1285.243320 1.392446 BFGS: 637 16:04:51 -1285.243321 1.392925 BFGS: 638 16:04:51 -1285.243322 1.393887 BFGS: 639 16:04:51 -1285.243326 1.395314 BFGS: 640 16:04:52 -1285.243337 1.397611 BFGS: 641 16:04:52 -1285.243364 1.401050 BFGS: 642 16:04:52 -1285.243435 1.406030 BFGS: 643 16:04:52 -1285.243618 1.412541 BFGS: 644 16:04:52 -1285.244095 1.419182 BFGS: 645 16:04:52 -1285.245322 1.419989 BFGS: 646 16:04:52 -1285.248402 1.396395 BFGS: 647 16:04:52 -1285.255672 1.300402 BFGS: 648 16:04:52 -1285.270437 1.040307 BFGS: 649 16:04:52 -1285.291979 0.895932 BFGS: 650 16:04:52 -1285.309002 0.503662 BFGS: 651 16:04:52 -1285.314232 0.108789 BFGS: 652 16:04:52 -1285.314731 0.018976 BFGS: 653 16:04:53 -1285.314747 0.003598 BFGS: 654 16:04:53 -1285.314747 0.001585 BFGS: 655 16:04:53 -1285.314747 0.000391 BFGS: 656 16:04:53 -1285.314747 0.000078 BFGS: 657 16:04:53 -1285.314747 0.000017 BFGS: 658 16:04:53 -1285.314747 0.000005 BFGS: 659 16:04:53 -1285.314747 0.000001 BFGS: 660 16:04:53 -1285.314747 0.000000 BFGS: 661 16:04:53 -1285.314747 0.000000 BFGS: 662 16:04:53 -1285.314747 0.000000 BFGS: 663 16:04:53 -1285.314747 0.000000 BFGS: 664 16:04:53 -1285.314747 0.000000 Minimization converged after 664 steps. Maximum force component: 8.478647379317604e-09 eV/Angstrom Maximum stress component: 6.876736440704916e-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 = [[0.94853993 0.25 0.39513163] [0.55146007 0.75 0.89513163] [0.05146007 0.75 0.60486837] [0.44853993 0.25 0.10486837] [0.90564526 0.25 0.26597807] [0.59435474 0.75 0.76597807] [0.09435474 0.75 0.73402193] [0.40564526 0.25 0.23402193] [0.91039692 0.25 0.03343915] [0.58960308 0.75 0.53343915] [0.08960308 0.75 0.96656085] [0.41039692 0.25 0.46656085] [0.86045181 0.25 0.39358224] [0.63954819 0.75 0.89358224] [0.13954819 0.75 0.60641776] [0.36045181 0.25 0.10641776] [0.09667765 0.25 0.65940479] [0.40332235 0.75 0.15940479] [0.90332235 0.75 0.34059521] [0.59667765 0.25 0.84059521] [0.08927614 0.25 0.03571057] [0.41072386 0.75 0.53571057] [0.91072386 0.75 0.96428943] [0.58927614 0.25 0.46428943] [0.51757663 0.25 0.89366493] [0.98242337 0.75 0.39366493] [0.48242337 0.75 0.10633507] [0.01757663 0.25 0.60633507] [0.22331833 0.25 0.47186538] [0.27668167 0.75 0.97186538] [0.77668167 0.75 0.52813462] [0.72331833 0.25 0.02813462] [0.17573859 0.25 0.6030909 ] [0.32426141 0.75 0.1030909 ] [0.82426141 0.75 0.3969091 ] [0.67573859 0.25 0.8969091 ] [0.00171244 0.25 0.84535509] [0.49828756 0.75 0.34535509] [0.99828756 0.75 0.15464491] [0.50171244 0.25 0.65464491] [0.09124344 0.25 0.40896131] [0.40875656 0.75 0.90896131] [0.90875656 0.75 0.59103869] [0.59124344 0.25 0.09103869] [0.18346105 0.25 0.85369174] [0.31653895 0.75 0.35369174] [0.81653895 0.75 0.14630826] [0.68346105 0.25 0.64630826] [0.31816037 0.25 0.65001771] [0.18183963 0.75 0.15001771] [0.68183963 0.75 0.34998229] [0.81816037 0.25 0.84998229]] cellpar = Cell([[15.322682855626482, 1.462960530512425e-35, 0.0], [1.194402975157384e-35, 2.6940058791883548, 0.0], [0.0, 0.0, 8.557259863206898]]) forces = [[ 1.62055094e-09 -2.12519592e-30 1.16284368e-09] [-1.62055094e-09 -5.31298979e-31 1.16284368e-09] [-1.62055094e-09 -1.06259796e-30 -1.16284368e-09] [ 1.62055094e-09 1.06259796e-30 -1.16284368e-09] [ 6.85884014e-09 6.54860020e-45 -3.34838040e-09] [-6.85884014e-09 -8.50078367e-30 -3.34838040e-09] [-6.85884014e-09 -8.50078367e-30 3.34838040e-09] [ 6.85884014e-09 6.54860020e-45 3.34838040e-09] [-4.49159635e-09 4.25039183e-30 -1.60677170e-09] [ 4.49159635e-09 -8.50078367e-30 -1.60677170e-09] [ 4.49159635e-09 -4.25039183e-30 1.60677170e-09] [-4.49159635e-09 8.50078367e-30 1.60677170e-09] [-5.92375493e-10 1.59389694e-30 -1.03222437e-09] [ 5.92375493e-10 1.59389694e-30 -1.03222437e-09] [ 5.92375493e-10 1.59389694e-30 1.03222437e-09] [-5.92375493e-10 1.59389694e-30 1.03222437e-09] [ 4.07133047e-09 2.12519592e-30 -6.94984447e-09] [-4.07133047e-09 2.12519592e-30 -6.94984447e-09] [-4.07133047e-09 -4.25039183e-30 6.94984447e-09] [ 4.07133047e-09 2.12519592e-30 6.94984447e-09] [-4.90132677e-09 -4.67962933e-45 -8.29937919e-09] [ 4.90132677e-09 4.67962933e-45 -8.29937919e-09] [ 4.90132677e-09 4.67962933e-45 8.29937919e-09] [-4.90132677e-09 -4.67962933e-45 8.29937919e-09] [ 5.54436608e-10 4.25039183e-30 5.06957710e-09] [-5.54436608e-10 -8.50078367e-30 5.06957710e-09] [-5.54436608e-10 -4.25039183e-30 -5.06957710e-09] [ 5.54436608e-10 5.29358261e-46 -5.06957710e-09] [-1.96995967e-09 3.18779387e-30 3.31293955e-10] [ 1.96995967e-09 -1.06259796e-30 3.31293955e-10] [ 1.96995967e-09 -1.06259796e-30 -3.31293955e-10] [-1.96995967e-09 1.06259796e-30 -3.31293955e-10] [-5.77729780e-09 -5.51597833e-45 -7.67964496e-10] [ 5.77729780e-09 2.65649490e-31 -7.67964496e-10] [ 5.77729780e-09 1.32824745e-31 7.67964496e-10] [-5.77729780e-09 2.65649490e-31 7.67964496e-10] [ 7.55884469e-09 8.50078367e-30 -5.52478891e-09] [-7.55884469e-09 8.50078367e-30 -5.52478891e-09] [-7.55884469e-09 8.50078367e-30 5.52478891e-09] [ 7.55884469e-09 8.50078367e-30 5.52478891e-09] [-1.61534797e-10 -8.50078367e-30 9.20357332e-10] [ 1.61534797e-10 4.25039183e-30 9.20357332e-10] [ 1.61534797e-10 -8.50078367e-30 -9.20357332e-10] [-1.61534797e-10 -4.25039183e-30 -9.20357332e-10] [ 5.14255245e-09 4.90994386e-45 8.47864738e-09] [-5.14255245e-09 -1.70015673e-29 8.47864738e-09] [-5.14255245e-09 4.25039183e-30 -8.47864738e-09] [ 5.14255245e-09 1.70015673e-29 -8.47864738e-09] [-1.99913079e-09 4.25039183e-30 3.51370624e-09] [ 1.99913079e-09 -8.50078367e-30 3.51370624e-09] [ 1.99913079e-09 -4.25039183e-30 -3.51370624e-09] [-1.99913079e-09 -1.70015673e-29 -3.51370624e-09]] stress = [ 6.87673644e-10 3.06886067e-10 5.23232987e-10 0.00000000e+00 0.00000000e+00 -1.91102814e-32] energy per atom = -24.717591290524922 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0