element(s): ['C', 'F'] AFLOW prototype label: A11B7_mC72_12_5i3j_i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2852', '0.84895317', '1.7170766', '120.5003', '0.51935319', '0.39658822', '0.17132099', '0.26321749', '0.99818723', '0.19595687', '0.84857573', '0.13737437', '0.67595497', '0.069401017', '0.68512812', '0.45892857', '0.9331528', '0.3463488', '0.36448161', '0.76199066', '0.34758523', '0.29872341', '0.58503006', '0.84762637', '0.033506526', '0.016386161', '0.19886678', '0.39750945', '0.68163459', '0.19777263', '0.26878328', '0.66538217', '0.69787667', '0.065058162'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F'] representative atom coordinates = [[0.51935319 0. 0.39658822] [0.17132099 0. 0.26321749] [0.99818723 0. 0.19595687] [0.84857573 0. 0.13737437] [0.67595497 0. 0.06940102] [0.9331528 0.3463488 0.36448161] [0.76199066 0.34758523 0.29872341] [0.58503006 0.84762637 0.03350653] [0.68512812 0. 0.45892857] [0.01638616 0.19886678 0.39750945] [0.68163459 0.19777263 0.26878328] [0.66538217 0.69787667 0.06505816]] spacegroup = 12 cell = [[9.2852, 0, 0], [0, 7.8827, 0], [-8.0919590642428, 0, 13.737255987373]] ========================================= Step Time Energy fmax BFGS: 0 14:16:09 -159.008562 605.3662 BFGS: 1 14:16:09 -286.252052 79.7527 BFGS: 2 14:16:09 -342.267582 111.8483 BFGS: 3 14:16:09 -370.830825 111.9400 BFGS: 4 14:16:09 -392.530940 107.8660 BFGS: 5 14:16:09 -408.266832 102.1371 BFGS: 6 14:16:09 -418.591426 92.9498 BFGS: 7 14:16:09 -434.417499 71.1703 BFGS: 8 14:16:09 -439.761560 55.0734 BFGS: 9 14:16:10 -446.108772 41.8708 BFGS: 10 14:16:10 -449.198698 29.4848 BFGS: 11 14:16:10 -451.257531 22.0981 BFGS: 12 14:16:10 -454.159085 15.7578 BFGS: 13 14:16:10 -457.646302 11.6198 BFGS: 14 14:16:10 -460.881558 8.7254 BFGS: 15 14:16:10 -464.155394 9.0440 BFGS: 16 14:16:10 -468.472451 10.6622 BFGS: 17 14:16:10 -474.730826 12.0533 BFGS: 18 14:16:10 -482.655234 13.0212 BFGS: 19 14:16:11 -492.018700 13.4683 BFGS: 20 14:16:11 -501.960654 11.8802 BFGS: 21 14:16:11 -510.183237 8.4051 BFGS: 22 14:16:11 -513.827469 27.5281 BFGS: 23 14:16:11 -518.758754 17.8065 BFGS: 24 14:16:11 -523.224895 12.9855 BFGS: 25 14:16:12 -526.952709 8.1907 BFGS: 26 14:16:12 -530.054977 7.7786 BFGS: 27 14:16:12 -533.153590 12.9704 BFGS: 28 14:16:12 -536.355491 21.2709 BFGS: 29 14:16:12 -539.659571 26.9735 BFGS: 30 14:16:13 -542.456568 27.1280 BFGS: 31 14:16:13 -545.848536 24.1546 BFGS: 32 14:16:13 -549.797038 20.0363 BFGS: 33 14:16:14 -554.172034 16.0778 BFGS: 34 14:16:14 -558.932952 13.2869 BFGS: 35 14:16:15 -563.850883 13.0728 BFGS: 36 14:16:15 -568.569196 14.7406 BFGS: 37 14:16:15 -572.624640 15.6607 BFGS: 38 14:16:16 -576.906758 17.3565 BFGS: 39 14:16:16 -580.676641 17.1438 BFGS: 40 14:16:17 -584.429437 17.5982 BFGS: 41 14:16:17 -587.953200 17.9122 BFGS: 42 14:16:18 -591.091396 17.4972 BFGS: 43 14:16:18 -593.766899 16.0233 BFGS: 44 14:16:18 -596.144590 14.6311 BFGS: 45 14:16:19 -598.466942 14.0263 BFGS: 46 14:16:19 -600.788501 14.0632 BFGS: 47 14:16:19 -603.186504 13.8411 BFGS: 48 14:16:19 -605.618438 13.4162 BFGS: 49 14:16:19 -608.074260 13.4069 BFGS: 50 14:16:19 -610.521086 13.5719 BFGS: 51 14:16:20 -612.868641 13.7659 BFGS: 52 14:16:20 -615.013746 13.9695 BFGS: 53 14:16:20 -616.891939 14.1475 BFGS: 54 14:16:20 -618.487368 14.5945 BFGS: 55 14:16:21 -619.853080 16.0181 BFGS: 56 14:16:21 -621.065941 17.2845 BFGS: 57 14:16:21 -622.201265 18.3918 BFGS: 58 14:16:21 -623.305011 19.3794 BFGS: 59 14:16:21 -624.412906 20.3929 BFGS: 60 14:16:21 -625.543343 21.3512 BFGS: 61 14:16:21 -626.717165 22.2563 BFGS: 62 14:16:21 -627.937966 23.1309 BFGS: 63 14:16:22 -629.209126 24.0638 BFGS: 64 14:16:22 -630.518589 25.0480 BFGS: 65 14:16:23 -631.854888 26.0969 BFGS: 66 14:16:23 -633.210996 27.1927 BFGS: 67 14:16:23 -634.590070 28.3401 BFGS: 68 14:16:24 -635.991560 29.5304 BFGS: 69 14:16:24 -637.423899 30.7412 BFGS: 70 14:16:24 -638.881675 31.9839 BFGS: 71 14:16:25 -640.376152 33.2224 BFGS: 72 14:16:25 -641.902272 34.4527 BFGS: 73 14:16:25 -643.467769 35.6461 BFGS: 74 14:16:25 -645.065362 36.8022 BFGS: 75 14:16:26 -646.709098 37.9016 BFGS: 76 14:16:26 -648.384844 38.9453 BFGS: 77 14:16:26 -650.113020 39.8932 BFGS: 78 14:16:27 -651.881238 40.7570 BFGS: 79 14:16:27 -653.702421 41.5123 BFGS: 80 14:16:27 -655.559645 42.1678 BFGS: 81 14:16:28 -657.467707 42.6949 BFGS: 82 14:16:28 -659.414107 43.1130 BFGS: 83 14:16:28 -661.406175 43.3915 BFGS: 84 14:16:29 -663.429990 43.5708 BFGS: 85 14:16:29 -665.492189 43.6224 BFGS: 86 14:16:29 -667.576904 43.5553 BFGS: 87 14:16:30 -669.696783 43.3580 BFGS: 88 14:16:30 -671.841284 43.0425 BFGS: 89 14:16:30 -674.015005 42.6093 BFGS: 90 14:16:30 -676.207746 42.0568 BFGS: 91 14:16:31 -678.440612 41.3790 BFGS: 92 14:16:31 -680.695991 40.5979 BFGS: 93 14:16:31 -682.995764 39.7253 BFGS: 94 14:16:31 -685.307749 38.7445 BFGS: 95 14:16:31 -687.668134 37.7490 BFGS: 96 14:16:32 -690.019759 36.6094 BFGS: 97 14:16:32 -692.412060 35.6146 BFGS: 98 14:16:32 -694.759214 34.3850 BFGS: 99 14:16:33 -697.123362 33.4662 BFGS: 100 14:16:33 -699.413995 32.3036 BFGS: 101 14:16:33 -701.687012 31.4125 BFGS: 102 14:16:33 -703.888750 30.4104 BFGS: 103 14:16:33 -706.054068 29.5711 BFGS: 104 14:16:33 -708.169612 29.3087 BFGS: 105 14:16:33 -710.257461 29.0870 BFGS: 106 14:16:33 -712.324951 28.8857 BFGS: 107 14:16:33 -714.383785 28.6927 BFGS: 108 14:16:34 -716.444809 28.5078 BFGS: 109 14:16:34 -718.509611 28.3304 BFGS: 110 14:16:34 -720.591723 28.1555 BFGS: 111 14:16:34 -722.693838 27.9838 BFGS: 112 14:16:34 -724.829149 27.8054 BFGS: 113 14:16:34 -727.007269 27.6224 BFGS: 114 14:16:35 -729.247117 27.4127 BFGS: 115 14:16:35 -731.559691 27.1890 BFGS: 116 14:16:35 -733.901960 26.9329 BFGS: 117 14:16:35 -736.246003 27.0359 BFGS: 118 14:16:35 -738.583778 27.8458 BFGS: 119 14:16:35 -740.907129 28.7544 BFGS: 120 14:16:36 -743.214401 29.7350 BFGS: 121 14:16:36 -745.497199 30.7499 BFGS: 122 14:16:36 -747.765140 31.7824 BFGS: 123 14:16:36 -750.015256 32.8039 BFGS: 124 14:16:36 -752.276344 33.8068 BFGS: 125 14:16:37 -754.523234 34.7650 BFGS: 126 14:16:37 -756.797834 35.6864 BFGS: 127 14:16:37 -759.044665 36.5137 BFGS: 128 14:16:38 -761.290257 37.2420 BFGS: 129 14:16:38 -763.409960 37.7901 BFGS: 130 14:16:38 -765.398401 38.1222 BFGS: 131 14:16:39 -767.086824 38.2859 BFGS: 132 14:16:39 -768.584661 38.2611 BFGS: 133 14:16:39 -769.854477 38.3199 BFGS: 134 14:16:40 -771.076555 38.2599 BFGS: 135 14:16:40 -772.222749 38.3066 BFGS: 136 14:16:40 -773.371518 38.2960 BFGS: 137 14:16:40 -774.496519 38.3092 BFGS: 138 14:16:40 -775.622146 38.2651 BFGS: 139 14:16:40 -776.731265 38.2024 BFGS: 140 14:16:41 -777.833567 38.0516 BFGS: 141 14:16:41 -778.918815 37.8444 BFGS: 142 14:16:41 -779.991914 37.5530 BFGS: 143 14:16:42 -781.053916 37.2179 BFGS: 144 14:16:42 -782.112082 36.8359 BFGS: 145 14:16:43 -783.170394 36.4364 BFGS: 146 14:16:43 -784.233210 36.0245 BFGS: 147 14:16:43 -785.301839 35.6197 BFGS: 148 14:16:44 -786.378577 35.2241 BFGS: 149 14:16:44 -787.465207 34.8773 BFGS: 150 14:16:44 -788.559708 34.5532 BFGS: 151 14:16:45 -789.666637 34.2968 BFGS: 152 14:16:45 -790.782740 34.1048 BFGS: 153 14:16:45 -791.916223 34.0020 BFGS: 154 14:16:45 -793.064058 33.9896 BFGS: 155 14:16:46 -794.236823 34.0383 BFGS: 156 14:16:46 -795.430124 34.1629 BFGS: 157 14:16:46 -796.653357 34.3270 BFGS: 158 14:16:46 -797.902070 34.5356 BFGS: 159 14:16:47 -799.181021 34.7593 BFGS: 160 14:16:48 -800.484503 34.9977 BFGS: 161 14:16:48 -801.808726 35.2387 BFGS: 162 14:16:48 -803.145322 35.4713 BFGS: 163 14:16:48 -804.455226 35.6774 BFGS: 164 14:16:49 -805.646567 35.8336 BFGS: 165 14:16:49 -806.636331 36.2865 BFGS: 166 14:16:49 -807.711490 36.6898 BFGS: 167 14:16:49 -808.723491 37.0281 BFGS: 168 14:16:50 -809.725647 37.3099 BFGS: 169 14:16:50 -810.728238 37.5608 BFGS: 170 14:16:50 -811.732654 37.7735 BFGS: 171 14:16:50 -812.739056 37.9589 BFGS: 172 14:16:51 -813.750679 38.1083 BFGS: 173 14:16:51 -814.766418 38.2379 BFGS: 174 14:16:51 -815.784923 38.3483 BFGS: 175 14:16:51 -816.802839 38.4519 BFGS: 176 14:16:51 -817.820201 38.5435 BFGS: 177 14:16:52 -818.850024 38.6252 BFGS: 178 14:16:52 -819.874765 38.6978 BFGS: 179 14:16:52 -820.893210 38.7453 BFGS: 180 14:16:52 -821.909524 38.7836 BFGS: 181 14:16:53 -822.935299 38.8328 BFGS: 182 14:16:53 -823.954830 38.8375 BFGS: 183 14:16:53 -824.983633 38.8505 BFGS: 184 14:16:54 -825.991045 38.7959 BFGS: 185 14:16:54 -827.095716 38.9684 BFGS: 186 14:16:54 -828.145823 38.9865 BFGS: 187 14:16:54 -829.117092 38.7751 BFGS: 188 14:16:55 -831.061529 43.9772 BFGS: 189 14:16:55 -832.166096 43.8192 BFGS: 190 14:16:55 -833.261503 43.6853 BFGS: 191 14:16:56 -834.340714 43.4945 BFGS: 192 14:16:56 -835.406675 43.3249 BFGS: 193 14:16:56 -836.467712 43.1248 BFGS: 194 14:16:56 -837.527152 42.9402 BFGS: 195 14:16:57 -838.597982 42.7732 BFGS: 196 14:16:57 -839.696279 42.6299 BFGS: 197 14:16:57 -840.838194 42.5198 BFGS: 198 14:16:58 -842.055700 42.4430 BFGS: 199 14:16:58 -843.352437 42.4381 BFGS: 200 14:16:58 -844.748479 42.4921 BFGS: 201 14:16:58 -846.244369 42.6204 BFGS: 202 14:16:58 -847.845606 42.8393 BFGS: 203 14:16:58 -849.557097 43.1290 BFGS: 204 14:16:58 -851.373371 43.5077 BFGS: 205 14:16:59 -853.295120 43.9485 BFGS: 206 14:16:59 -855.308330 44.4581 BFGS: 207 14:16:59 -857.404318 45.0287 BFGS: 208 14:16:59 -859.573505 45.6386 BFGS: 209 14:16:59 -861.794828 46.2864 BFGS: 210 14:16:59 -863.957549 46.9388 BFGS: 211 14:16:59 -865.897986 47.5733 BFGS: 212 14:16:59 -867.561796 48.2182 BFGS: 213 14:16:59 -871.611856 47.9644 BFGS: 214 14:16:59 -876.513228 48.3328 BFGS: 215 14:17:00 -880.896414 48.3792 BFGS: 216 14:17:00 -884.968561 48.4160 BFGS: 217 14:17:00 -889.865072 48.0840 BFGS: 218 14:17:00 -894.696029 47.8576 BFGS: 219 14:17:00 -900.728826 47.2551 BFGS: 220 14:17:00 -906.480204 46.7982 BFGS: 221 14:17:00 -914.032378 45.7128 BFGS: 222 14:17:00 -920.492312 44.7680 BFGS: 223 14:17:00 -923.896461 44.0239 BFGS: 224 14:17:00 -927.965713 42.4041 BFGS: 225 14:17:00 -930.176923 41.6508 BFGS: 226 14:17:01 -932.774488 40.3671 BFGS: 227 14:17:01 -934.938551 39.3466 BFGS: 228 14:17:01 -937.005998 38.3188 BFGS: 229 14:17:01 -938.953692 37.3859 BFGS: 230 14:17:01 -940.854375 36.4658 BFGS: 231 14:17:01 -942.712343 35.5807 BFGS: 232 14:17:01 -944.554318 34.7042 BFGS: 233 14:17:02 -946.388196 33.8341 BFGS: 234 14:17:02 -948.220061 32.9626 BFGS: 235 14:17:02 -950.052690 32.0899 BFGS: 236 14:17:03 -951.880200 31.2350 BFGS: 237 14:17:03 -953.692145 30.3898 BFGS: 238 14:17:03 -955.515200 29.5350 BFGS: 239 14:17:03 -957.349075 28.6795 BFGS: 240 14:17:03 -959.214380 27.8002 BFGS: 241 14:17:04 -961.120786 26.8955 BFGS: 242 14:17:04 -963.095176 25.9486 BFGS: 243 14:17:04 -965.124235 24.9820 BFGS: 244 14:17:04 -967.229215 23.9917 BFGS: 245 14:17:04 -969.364096 23.0080 BFGS: 246 14:17:05 -971.573315 22.0015 BFGS: 247 14:17:05 -973.775793 21.0296 BFGS: 248 14:17:05 -976.043959 20.0415 BFGS: 249 14:17:05 -978.304763 19.0808 BFGS: 250 14:17:05 -980.595277 18.1224 BFGS: 251 14:17:06 -982.890827 17.1802 BFGS: 252 14:17:06 -985.189210 16.2445 BFGS: 253 14:17:06 -987.488151 15.5259 BFGS: 254 14:17:06 -989.786524 15.9948 BFGS: 255 14:17:07 -992.083724 16.4728 BFGS: 256 14:17:07 -994.379643 16.9608 BFGS: 257 14:17:07 -996.675160 17.4587 BFGS: 258 14:17:07 -998.969492 17.9643 BFGS: 259 14:17:08 -1001.262072 18.4842 BFGS: 260 14:17:08 -1003.550398 19.0149 BFGS: 261 14:17:08 -1005.836242 19.5576 BFGS: 262 14:17:08 -1008.115575 20.1867 BFGS: 263 14:17:08 -1010.382891 20.8624 BFGS: 264 14:17:09 -1012.636855 21.5323 BFGS: 265 14:17:09 -1014.870214 22.2168 BFGS: 266 14:17:09 -1017.083412 22.8864 BFGS: 267 14:17:09 -1019.271548 23.5688 BFGS: 268 14:17:10 -1021.438142 24.2297 BFGS: 269 14:17:10 -1023.575035 24.9103 BFGS: 270 14:17:11 -1025.691723 25.5597 BFGS: 271 14:17:11 -1027.782967 26.3581 BFGS: 272 14:17:11 -1029.860532 27.1946 BFGS: 273 14:17:12 -1031.911579 28.0297 BFGS: 274 14:17:12 -1033.960051 28.9079 BFGS: 275 14:17:13 -1035.974910 29.7618 BFGS: 276 14:17:13 -1038.002943 30.6863 BFGS: 277 14:17:13 -1039.974964 31.5388 BFGS: 278 14:17:14 -1041.977163 32.5066 BFGS: 279 14:17:14 -1043.908898 33.3963 BFGS: 280 14:17:14 -1045.861057 34.3603 BFGS: 281 14:17:14 -1047.762762 35.3266 BFGS: 282 14:17:15 -1049.653030 36.2749 BFGS: 283 14:17:15 -1051.534828 37.3083 BFGS: 284 14:17:15 -1053.380191 38.2205 BFGS: 285 14:17:16 -1055.261037 39.2591 BFGS: 286 14:17:16 -1057.098967 40.1681 BFGS: 287 14:17:16 -1058.988974 41.1175 BFGS: 288 14:17:17 -1060.860550 41.9966 BFGS: 289 14:17:17 -1062.779077 42.8318 BFGS: 290 14:17:17 -1064.695469 43.6388 BFGS: 291 14:17:17 -1066.653850 44.3395 BFGS: 292 14:17:18 -1068.616416 45.0477 BFGS: 293 14:17:18 -1070.564268 45.7915 BFGS: 294 14:17:18 -1072.505533 46.5172 BFGS: 295 14:17:19 -1074.443952 47.2520 BFGS: 296 14:17:19 -1076.380207 47.9709 BFGS: 297 14:17:19 -1078.310331 48.6860 BFGS: 298 14:17:19 -1080.237602 49.3872 BFGS: 299 14:17:19 -1082.162570 50.0900 BFGS: 300 14:17:20 -1084.088285 50.7778 BFGS: 301 14:17:20 -1086.012884 51.4795 BFGS: 302 14:17:20 -1087.941496 52.1547 BFGS: 303 14:17:20 -1089.870750 52.8689 BFGS: 304 14:17:20 -1091.808128 53.5421 BFGS: 305 14:17:20 -1093.675531 54.2879 BFGS: 306 14:17:21 -1095.573086 54.7636 BFGS: 307 14:17:21 -1097.427525 55.2930 BFGS: 308 14:17:21 -1099.134558 55.9208 BFGS: 309 14:17:21 -1100.752962 56.5328 BFGS: 310 14:17:21 -1102.304180 57.1014 BFGS: 311 14:17:21 -1103.783071 57.6770 BFGS: 312 14:17:22 -1105.195289 58.1988 BFGS: 313 14:17:22 -1106.556877 58.7447 BFGS: 314 14:17:22 -1107.859555 59.2141 BFGS: 315 14:17:22 -1109.122550 59.7423 BFGS: 316 14:17:22 -1110.328798 60.1292 BFGS: 317 14:17:22 -1111.544892 60.7419 BFGS: 318 14:17:23 -1113.477965 63.4224 BFGS: 319 14:17:23 -1114.898914 63.6759 BFGS: 320 14:17:23 -1117.028094 64.0292 BFGS: 321 14:17:23 -1119.269231 65.0411 BFGS: 322 14:17:24 -1121.490793 66.0805 BFGS: 323 14:17:24 -1123.712769 67.3937 BFGS: 324 14:17:24 -1126.192090 68.9296 BFGS: 325 14:17:24 -1128.023254 69.4208 BFGS: 326 14:17:24 -1130.431069 70.6833 BFGS: 327 14:17:24 -1133.260597 74.4828 BFGS: 328 14:17:25 -1135.915823 75.5448 BFGS: 329 14:17:25 -1139.463412 76.0932 BFGS: 330 14:17:25 -1142.812983 77.1267 BFGS: 331 14:17:25 -1145.727433 79.0124 BFGS: 332 14:17:25 -1149.120964 92.2430 BFGS: 333 14:17:25 -1153.320106 93.0953 BFGS: 334 14:17:25 -1156.524767 94.0207 BFGS: 335 14:17:25 -1159.403112 93.9580 BFGS: 336 14:17:25 -1162.238846 94.1521 BFGS: 337 14:17:25 -1165.160987 93.7105 BFGS: 338 14:17:25 -1168.209765 93.5320 BFGS: 339 14:17:25 -1171.427511 92.7773 BFGS: 340 14:17:25 -1174.829094 92.2565 BFGS: 341 14:17:25 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BFGS: 1016 14:20:39 -1867.827667 17.9435 BFGS: 1017 14:20:39 -1868.143989 17.9459 BFGS: 1018 14:20:39 -1868.455277 17.9214 BFGS: 1019 14:20:39 -1868.760367 17.8710 BFGS: 1020 14:20:40 -1869.058623 17.7919 BFGS: 1021 14:20:40 -1869.348854 17.6848 BFGS: 1022 14:20:40 -1869.630012 17.5493 BFGS: 1023 14:20:40 -1869.901032 17.3854 BFGS: 1024 14:20:41 -1870.160968 17.1931 BFGS: 1025 14:20:41 -1870.408937 16.9726 BFGS: 1026 14:20:41 -1870.644244 16.7243 BFGS: 1027 14:20:42 -1870.866365 16.4488 BFGS: 1028 14:20:42 -1871.075049 16.1468 BFGS: 1029 14:20:42 -1871.270361 15.8194 BFGS: 1030 14:20:42 -1871.452606 15.4683 BFGS: 1031 14:20:43 -1871.622987 15.0937 BFGS: 1032 14:20:43 -1871.782601 14.6984 BFGS: 1033 14:20:43 -1871.934642 14.2807 BFGS: 1034 14:20:44 -1872.082399 13.8468 BFGS: 1035 14:20:44 -1872.233413 13.3928 BFGS: 1036 14:20:44 -1872.398879 12.9266 BFGS: 1037 14:20:44 -1872.603864 12.4457 BFGS: 1038 14:20:45 -1872.860532 12.0725 BFGS: 1039 14:20:45 -1873.127212 11.8852 BFGS: 1040 14:20:45 -1873.345034 11.8051 BFGS: 1041 14:20:45 -1873.547513 11.7413 BFGS: 1042 14:20:46 -1873.725115 11.6959 BFGS: 1043 14:20:46 -1873.881035 11.6487 BFGS: 1044 14:20:46 -1874.023484 11.6060 BFGS: 1045 14:20:47 -1874.157240 11.5582 BFGS: 1046 14:20:47 -1874.285936 11.5102 BFGS: 1047 14:20:47 -1874.411913 11.4574 BFGS: 1048 14:20:47 -1874.536847 11.4028 BFGS: 1049 14:20:48 -1874.661958 11.3434 BFGS: 1050 14:20:48 -1874.787998 11.2810 BFGS: 1051 14:20:48 -1874.915664 11.2135 BFGS: 1052 14:20:48 -1875.045286 11.1419 BFGS: 1053 14:20:49 -1875.177253 11.0642 BFGS: 1054 14:20:49 -1875.311677 10.9815 BFGS: 1055 14:20:49 -1875.448796 10.8918 BFGS: 1056 14:20:50 -1875.588580 10.7956 BFGS: 1057 14:20:50 -1875.731159 10.6914 BFGS: 1058 14:20:50 -1875.876382 10.5791 BFGS: 1059 14:20:51 -1876.024289 10.4574 BFGS: 1060 14:20:51 -1876.174620 10.3261 BFGS: 1061 14:20:51 -1876.327324 10.1836 BFGS: 1062 14:20:52 -1876.482029 10.0295 BFGS: 1063 14:20:52 -1876.638601 9.8623 BFGS: 1064 14:20:52 -1876.796586 9.6810 BFGS: 1065 14:20:52 -1876.955631 9.4841 BFGS: 1066 14:20:53 -1877.115049 9.2709 BFGS: 1067 14:20:53 -1877.274641 9.0395 BFGS: 1068 14:20:53 -1877.433569 8.7882 BFGS: 1069 14:20:54 -1877.591435 8.5785 BFGS: 1070 14:20:54 -1877.747230 8.7964 BFGS: 1071 14:20:54 -1877.900517 9.0214 BFGS: 1072 14:20:54 -1878.049539 9.2521 BFGS: 1073 14:20:55 -1878.189583 9.4784 BFGS: 1074 14:20:55 -1878.321276 9.7006 BFGS: 1075 14:20:55 -1878.445630 9.9146 BFGS: 1076 14:20:55 -1878.563821 10.1198 BFGS: 1077 14:20:55 -1878.677747 10.3109 BFGS: 1078 14:20:56 -1878.789911 10.4855 BFGS: 1079 14:20:56 -1878.904293 10.6330 BFGS: 1080 14:20:56 -1879.019839 10.7389 BFGS: 1081 14:20:57 -1879.130891 10.8774 BFGS: 1082 14:20:57 -1879.240367 11.0403 BFGS: 1083 14:20:57 -1879.349233 11.1707 BFGS: 1084 14:20:57 -1879.459463 11.2583 BFGS: 1085 14:20:58 -1879.570487 11.3202 BFGS: 1086 14:20:58 -1879.683825 11.3432 BFGS: 1087 14:20:58 -1879.798079 11.3433 BFGS: 1088 14:20:58 -1879.914965 11.3066 BFGS: 1089 14:20:59 -1880.032517 11.2514 BFGS: 1090 14:20:59 -1880.152926 11.1525 BFGS: 1091 14:20:59 -1880.273804 11.0366 BFGS: 1092 14:20:59 -1880.397907 10.8660 BFGS: 1093 14:21:00 -1880.522422 10.6752 BFGS: 1094 14:21:00 -1880.651071 10.4078 BFGS: 1095 14:21:00 -1880.780587 10.5252 BFGS: 1096 14:21:00 -1880.916832 10.7558 BFGS: 1097 14:21:01 -1881.056399 10.9489 BFGS: 1098 14:21:01 -1881.212667 11.2327 BFGS: 1099 14:21:01 -1881.348516 11.1956 BFGS: 1100 14:21:01 -1881.466924 11.1552 BFGS: 1101 14:21:02 -1881.568978 10.9231 BFGS: 1102 14:21:02 -1881.664899 10.7279 BFGS: 1103 14:21:02 -1881.761930 10.5180 BFGS: 1104 14:21:03 -1881.860573 10.3245 BFGS: 1105 14:21:03 -1881.962831 10.1450 BFGS: 1106 14:21:03 -1882.070541 9.9752 BFGS: 1107 14:21:03 -1882.186714 9.8265 BFGS: 1108 14:21:03 -1882.316948 9.6862 BFGS: 1109 14:21:04 -1882.472391 9.5726 BFGS: 1110 14:21:04 -1882.688270 9.4612 BFGS: 1111 14:21:04 -1882.872239 9.5241 BFGS: 1112 14:21:04 -1883.025369 9.6408 BFGS: 1113 14:21:05 -1883.140186 9.7597 BFGS: 1114 14:21:05 -1883.241151 9.8581 BFGS: 1115 14:21:05 -1883.333910 9.9487 BFGS: 1116 14:21:06 -1883.419604 10.0059 BFGS: 1117 14:21:06 -1883.499897 10.0438 BFGS: 1118 14:21:06 -1883.575126 10.0316 BFGS: 1119 14:21:06 -1883.648163 9.9512 BFGS: 1120 14:21:07 -1883.725922 9.7034 BFGS: 1121 14:21:07 -1883.798139 9.3673 BFGS: 1122 14:21:07 -1883.928449 8.6314 BFGS: 1123 14:21:07 -1884.023806 8.1473 BFGS: 1124 14:21:08 -1884.109820 7.7406 BFGS: 1125 14:21:08 -1884.193088 7.4087 BFGS: 1126 14:21:08 -1884.276641 7.0998 BFGS: 1127 14:21:08 -1884.360856 6.8325 BFGS: 1128 14:21:08 -1884.446735 6.5820 BFGS: 1129 14:21:08 -1884.534151 6.3628 BFGS: 1130 14:21:08 -1884.623644 6.1588 BFGS: 1131 14:21:08 -1884.715142 5.9782 BFGS: 1132 14:21:08 -1884.808896 5.8124 BFGS: 1133 14:21:08 -1884.904964 5.6641 BFGS: 1134 14:21:08 -1885.003481 5.5286 BFGS: 1135 14:21:08 -1885.104428 5.5001 BFGS: 1136 14:21:09 -1885.207743 5.5277 BFGS: 1137 14:21:09 -1885.313367 5.5461 BFGS: 1138 14:21:09 -1885.421346 5.5616 BFGS: 1139 14:21:09 -1885.531554 5.5719 BFGS: 1140 14:21:09 -1885.644057 5.5779 BFGS: 1141 14:21:09 -1885.758403 5.5770 BFGS: 1142 14:21:09 -1885.874775 5.5718 BFGS: 1143 14:21:09 -1885.992870 5.5607 BFGS: 1144 14:21:09 -1886.112626 5.5439 BFGS: 1145 14:21:09 -1886.233961 5.5240 BFGS: 1146 14:21:09 -1886.356759 5.4961 BFGS: 1147 14:21:09 -1886.480877 5.4626 BFGS: 1148 14:21:09 -1886.606163 5.4232 BFGS: 1149 14:21:09 -1886.732494 5.3774 BFGS: 1150 14:21:10 -1886.859711 5.3254 BFGS: 1151 14:21:10 -1886.987684 5.3332 BFGS: 1152 14:21:10 -1887.116275 5.3409 BFGS: 1153 14:21:10 -1887.245186 5.3425 BFGS: 1154 14:21:10 -1887.374610 5.3360 BFGS: 1155 14:21:10 -1887.504302 5.3230 BFGS: 1156 14:21:10 -1887.633810 5.3011 BFGS: 1157 14:21:10 -1887.763266 5.2734 BFGS: 1158 14:21:10 -1887.892447 5.2360 BFGS: 1159 14:21:10 -1888.021274 5.1939 BFGS: 1160 14:21:10 -1888.149584 5.1320 BFGS: 1161 14:21:10 -1888.277342 5.0657 BFGS: 1162 14:21:10 -1888.404348 4.9860 BFGS: 1163 14:21:10 -1888.530633 4.8933 BFGS: 1164 14:21:10 -1888.655949 4.7858 BFGS: 1165 14:21:11 -1888.780019 4.6670 BFGS: 1166 14:21:11 -1888.903173 4.5264 BFGS: 1167 14:21:11 -1889.024712 4.3677 BFGS: 1168 14:21:11 -1889.145302 4.1862 BFGS: 1169 14:21:11 -1889.264024 3.9714 BFGS: 1170 14:21:11 -1889.380025 3.7291 BFGS: 1171 14:21:11 -1889.492133 3.4377 BFGS: 1172 14:21:11 -1889.601736 3.1070 BFGS: 1173 14:21:11 -1889.705023 2.6226 BFGS: 1174 14:21:11 -1889.758769 2.4574 BFGS: 1175 14:21:11 -1889.809257 2.5633 BFGS: 1176 14:21:11 -1889.843204 2.5793 BFGS: 1177 14:21:11 -1889.871445 2.5859 BFGS: 1178 14:21:11 -1889.892889 2.5068 BFGS: 1179 14:21:11 -1889.908228 2.4223 BFGS: 1180 14:21:12 -1889.917050 2.2887 BFGS: 1181 14:21:12 -1889.920327 2.2399 BFGS: 1182 14:21:12 -1889.925323 2.1701 BFGS: 1183 14:21:12 -1889.932802 2.1533 BFGS: 1184 14:21:12 -1889.942244 2.1996 BFGS: 1185 14:21:12 -1889.948934 2.3282 BFGS: 1186 14:21:12 -1889.954506 2.4514 BFGS: 1187 14:21:12 -1889.959934 2.5292 BFGS: 1188 14:21:12 -1889.968913 2.5473 BFGS: 1189 14:21:12 -1889.978748 2.4327 BFGS: 1190 14:21:12 -1889.991761 2.1276 BFGS: 1191 14:21:12 -1890.007352 1.7212 BFGS: 1192 14:21:12 -1890.023265 1.4352 BFGS: 1193 14:21:12 -1890.033667 1.4681 BFGS: 1194 14:21:12 -1890.038727 1.5613 BFGS: 1195 14:21:13 -1890.041614 1.6173 BFGS: 1196 14:21:13 -1890.045342 1.6518 BFGS: 1197 14:21:13 -1890.050882 1.6647 BFGS: 1198 14:21:13 -1890.060771 1.5909 BFGS: 1199 14:21:13 -1890.073089 1.3887 BFGS: 1200 14:21:13 -1890.086869 1.0178 BFGS: 1201 14:21:13 -1890.098345 0.7482 BFGS: 1202 14:21:13 -1890.106297 0.6384 BFGS: 1203 14:21:13 -1890.111242 0.7628 BFGS: 1204 14:21:13 -1890.114264 0.8194 BFGS: 1205 14:21:13 -1890.115956 0.8484 BFGS: 1206 14:21:13 -1890.117056 0.8551 BFGS: 1207 14:21:13 -1890.117788 0.8546 BFGS: 1208 14:21:13 -1890.118318 0.8401 BFGS: 1209 14:21:13 -1890.118852 0.8245 BFGS: 1210 14:21:14 -1890.119644 0.8086 BFGS: 1211 14:21:14 -1890.120949 0.8005 BFGS: 1212 14:21:14 -1890.123333 0.7969 BFGS: 1213 14:21:14 -1890.127281 0.7853 BFGS: 1214 14:21:14 -1890.132358 0.7431 BFGS: 1215 14:21:14 -1890.137816 0.6741 BFGS: 1216 14:21:14 -1890.143433 0.6564 BFGS: 1217 14:21:14 -1890.148955 0.6340 BFGS: 1218 14:21:14 -1890.154220 0.5871 BFGS: 1219 14:21:14 -1890.159007 0.5244 BFGS: 1220 14:21:14 -1890.163285 0.4463 BFGS: 1221 14:21:14 -1890.166980 0.3562 BFGS: 1222 14:21:14 -1890.169990 0.2550 BFGS: 1223 14:21:14 -1890.172156 0.1871 BFGS: 1224 14:21:14 -1890.173122 0.1560 BFGS: 1225 14:21:15 -1890.173358 0.1160 BFGS: 1226 14:21:15 -1890.173516 0.0464 BFGS: 1227 14:21:15 -1890.173532 0.0267 BFGS: 1228 14:21:15 -1890.173538 0.0149 BFGS: 1229 14:21:15 -1890.173541 0.0067 BFGS: 1230 14:21:15 -1890.173542 0.0029 BFGS: 1231 14:21:15 -1890.173542 0.0018 BFGS: 1232 14:21:15 -1890.173542 0.0010 BFGS: 1233 14:21:15 -1890.173542 0.0003 BFGS: 1234 14:21:15 -1890.173542 0.0001 BFGS: 1235 14:21:15 -1890.173542 0.0001 BFGS: 1236 14:21:15 -1890.173542 0.0000 BFGS: 1237 14:21:15 -1890.173542 0.0000 BFGS: 1238 14:21:15 -1890.173542 0.0000 BFGS: 1239 14:21:15 -1890.173542 0.0000 BFGS: 1240 14:21:16 -1890.173542 0.0000 BFGS: 1241 14:21:16 -1890.173542 0.0000 BFGS: 1242 14:21:16 -1890.173542 0.0000 BFGS: 1243 14:21:16 -1890.173542 0.0000 BFGS: 1244 14:21:16 -1890.173542 0.0000 BFGS: 1245 14:21:16 -1890.173542 0.0000 BFGS: 1246 14:21:16 -1890.173542 0.0000 BFGS: 1247 14:21:16 -1890.173542 0.0000 BFGS: 1248 14:21:16 -1890.173542 0.0000 BFGS: 1249 14:21:16 -1890.173542 0.0000 BFGS: 1250 14:21:16 -1890.173542 0.0000 BFGS: 1251 14:21:16 -1890.173542 0.0000 Minimization converged after 1251 steps. Maximum force component: 1.0356148122110491e-08 eV/Angstrom Maximum stress component: 3.0350708151337133e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[2.15077753e-01 2.84894761e-31 1.70445961e-01] [7.84922247e-01 0.00000000e+00 8.29554039e-01] [7.15077753e-01 5.00000000e-01 1.70445961e-01] [2.84922247e-01 5.00000000e-01 8.29554039e-01] [9.22501933e-01 0.00000000e+00 1.14277313e-01] [7.74980666e-02 0.00000000e+00 8.85722687e-01] [4.22501933e-01 5.00000000e-01 1.14277313e-01] [5.77498067e-01 5.00000000e-01 8.85722687e-01] [8.25628492e-01 8.34706071e-33 9.78472932e-01] [1.74371508e-01 0.00000000e+00 2.15270678e-02] [3.25628492e-01 5.00000000e-01 9.78472932e-01] [6.74371508e-01 5.00000000e-01 2.15270678e-02] [6.75643498e-01 5.62742413e-33 2.26844357e-02] [3.24356502e-01 5.47348243e-33 9.77315564e-01] [1.75643498e-01 5.00000000e-01 2.26844357e-02] [8.24356502e-01 5.00000000e-01 9.77315564e-01] [5.82267264e-01 0.00000000e+00 8.86397835e-01] [4.17732736e-01 0.00000000e+00 1.13602165e-01] [8.22672643e-02 5.00000000e-01 8.86397835e-01] [9.17732736e-01 5.00000000e-01 1.13602165e-01] [5.38136216e-01 3.74393783e-01 6.26247970e-02] [4.61863784e-01 3.74393783e-01 9.37375203e-01] [3.81362163e-02 8.74393783e-01 6.26247970e-02] [9.61863784e-01 8.74393783e-01 9.37375203e-01] [4.61863784e-01 6.25606217e-01 9.37375203e-01] [5.38136216e-01 6.25606217e-01 6.26247970e-02] [9.61863784e-01 1.25606217e-01 9.37375203e-01] [3.81362163e-02 1.25606217e-01 6.26247970e-02] [3.47372167e-01 2.50982587e-01 6.17242383e-02] [6.52627833e-01 2.50982587e-01 9.38275762e-01] [8.47372167e-01 7.50982587e-01 6.17242383e-02] [1.52627833e-01 7.50982587e-01 9.38275762e-01] [6.52627833e-01 7.49017413e-01 9.38275762e-01] [3.47372167e-01 7.49017413e-01 6.17242383e-02] [1.52627833e-01 2.49017413e-01 9.38275762e-01] [8.47372167e-01 2.49017413e-01 6.17242383e-02] [5.38307282e-01 8.75000724e-01 6.36084700e-02] [4.61692718e-01 8.75000724e-01 9.36391530e-01] [3.83072824e-02 3.75000724e-01 6.36084700e-02] [9.61692718e-01 3.75000724e-01 9.36391530e-01] [4.61692718e-01 1.24999276e-01 9.36391530e-01] [5.38307282e-01 1.24999276e-01 6.36084700e-02] [9.61692718e-01 6.24999276e-01 9.36391530e-01] [3.83072824e-02 6.24999276e-01 6.36084700e-02] [7.09908289e-01 0.00000000e+00 1.45847100e-01] [2.90091711e-01 0.00000000e+00 8.54152900e-01] [2.09908289e-01 5.00000000e-01 1.45847100e-01] [7.90091711e-01 5.00000000e-01 8.54152900e-01] [2.59159007e-01 3.50755073e-01 1.12430196e-01] [7.40840993e-01 3.50755073e-01 8.87569804e-01] [7.59159007e-01 8.50755073e-01 1.12430196e-01] [2.40840993e-01 8.50755073e-01 8.87569804e-01] [7.40840993e-01 6.49244927e-01 8.87569804e-01] [2.59159007e-01 6.49244927e-01 1.12430196e-01] [2.40840993e-01 1.49244927e-01 8.87569804e-01] [7.59159007e-01 1.49244927e-01 1.12430196e-01] [2.58213309e-01 1.47230993e-01 1.11171751e-01] [7.41786691e-01 1.47230993e-01 8.88828249e-01] [7.58213309e-01 6.47230993e-01 1.11171751e-01] [2.41786691e-01 6.47230993e-01 8.88828249e-01] [7.41786691e-01 8.52769007e-01 8.88828249e-01] [2.58213309e-01 8.52769007e-01 1.11171751e-01] [2.41786691e-01 3.52769007e-01 8.88828249e-01] [7.58213309e-01 3.52769007e-01 1.11171751e-01] [3.64373145e-01 7.51509824e-01 9.74676832e-01] [6.35626855e-01 7.51509824e-01 2.53231683e-02] [8.64373145e-01 2.51509824e-01 9.74676832e-01] [1.35626855e-01 2.51509824e-01 2.53231683e-02] [6.35626855e-01 2.48490176e-01 2.53231683e-02] [3.64373145e-01 2.48490176e-01 9.74676832e-01] [1.35626855e-01 7.48490176e-01 2.53231683e-02] [8.64373145e-01 7.48490176e-01 9.74676832e-01]] cellpar = Cell([[6.915450430807026, -8.811055019102852e-18, 0.15305741972601952], [4.622499458468758e-17, 5.629848910179738, -1.7982811349734532e-17], [-7.610951890996773, -2.7745278091567126e-17, 11.178290820049993]]) forces = [[ 1.29848314e-09 -5.23727551e-27 1.11450628e-09] [-1.29848314e-09 5.25504018e-27 -1.11450628e-09] [ 1.29848314e-09 -5.23727551e-27 1.11450628e-09] [-1.29848314e-09 5.25504018e-27 -1.11450628e-09] [ 2.48105455e-09 -1.45990078e-26 3.52008710e-09] [-2.48105455e-09 1.45956770e-26 -3.52008710e-09] [ 2.48105455e-09 -1.45934564e-26 3.52008710e-09] [-2.48105455e-09 1.45956770e-26 -3.52008710e-09] [-3.21728560e-09 1.15016230e-26 -2.31447739e-09] [ 3.21728560e-09 -1.15005127e-26 2.31447739e-09] [-3.21728560e-09 1.15016230e-26 -2.31447739e-09] [ 3.21728560e-09 -1.15016230e-26 2.31447739e-09] [-3.80523816e-09 3.87440601e-26 -1.03561481e-08] [ 3.80523816e-09 -3.87418395e-26 1.03561481e-08] [-3.80523816e-09 3.87440601e-26 -1.03561481e-08] [ 3.80523816e-09 -3.87440601e-26 1.03561481e-08] [-3.62062486e-09 -7.55563522e-27 3.60685644e-09] [ 3.62062486e-09 7.55341464e-27 -3.60685644e-09] [-3.62062486e-09 -7.55341464e-27 3.60685644e-09] [ 3.62062486e-09 7.55341464e-27 -3.60685644e-09] [ 8.61898055e-10 4.41786654e-10 2.86134054e-09] [-8.61898055e-10 4.41786654e-10 -2.86134054e-09] [ 8.61898055e-10 4.41786654e-10 2.86134054e-09] [-8.61898055e-10 4.41786654e-10 -2.86134054e-09] [-8.61898055e-10 -4.41786654e-10 -2.86134054e-09] [ 8.61898055e-10 -4.41786654e-10 2.86134054e-09] [-8.61898055e-10 -4.41786654e-10 -2.86134054e-09] [ 8.61898055e-10 -4.41786654e-10 2.86134054e-09] [-4.30039542e-09 1.53693153e-09 -2.64319547e-10] [ 4.30039542e-09 1.53693153e-09 2.64319547e-10] [-4.30039542e-09 1.53693153e-09 -2.64319547e-10] [ 4.30039542e-09 1.53693153e-09 2.64319547e-10] [ 4.30039542e-09 -1.53693153e-09 2.64319547e-10] [-4.30039542e-09 -1.53693153e-09 -2.64319547e-10] [ 4.30039542e-09 -1.53693153e-09 2.64319547e-10] [-4.30039542e-09 -1.53693153e-09 -2.64319547e-10] [-3.25436587e-10 6.47777241e-09 5.32634635e-09] [ 3.25436587e-10 6.47777241e-09 -5.32634635e-09] [-3.25436587e-10 6.47777241e-09 5.32634635e-09] [ 3.25436587e-10 6.47777241e-09 -5.32634635e-09] [ 3.25436587e-10 -6.47777241e-09 -5.32634635e-09] [-3.25436587e-10 -6.47777241e-09 5.32634635e-09] [ 3.25436587e-10 -6.47777241e-09 -5.32634635e-09] [-3.25436587e-10 -6.47777241e-09 5.32634635e-09] [-3.03520856e-09 5.19438324e-27 -4.67860671e-10] [ 3.03520856e-09 -5.18938693e-27 4.67860671e-10] [-3.03520856e-09 5.18938693e-27 -4.67860671e-10] [ 3.03520856e-09 -5.18938693e-27 4.67860671e-10] [ 1.02856448e-10 -3.25590552e-09 -2.47138883e-09] [-1.02856448e-10 -3.25590552e-09 2.47138883e-09] [ 1.02856448e-10 -3.25590552e-09 -2.47138883e-09] [-1.02856448e-10 -3.25590552e-09 2.47138883e-09] [-1.02856448e-10 3.25590552e-09 2.47138883e-09] [ 1.02856448e-10 3.25590552e-09 -2.47138883e-09] [-1.02856448e-10 3.25590552e-09 2.47138883e-09] [ 1.02856448e-10 3.25590552e-09 -2.47138883e-09] [-4.39871640e-10 -2.49796761e-10 3.60349005e-09] [ 4.39871640e-10 -2.49796761e-10 -3.60349005e-09] [-4.39871640e-10 -2.49796761e-10 3.60349005e-09] [ 4.39871640e-10 -2.49796761e-10 -3.60349005e-09] [ 4.39871640e-10 2.49796761e-10 -3.60349005e-09] [-4.39871640e-10 2.49796761e-10 3.60349005e-09] [ 4.39871640e-10 2.49796761e-10 -3.60349005e-09] [-4.39871640e-10 2.49796761e-10 3.60349005e-09] [ 3.64319905e-09 9.21923292e-10 2.95879228e-10] [-3.64319905e-09 9.21923292e-10 -2.95879228e-10] [ 3.64319905e-09 9.21923292e-10 2.95879228e-10] [-3.64319905e-09 9.21923292e-10 -2.95879228e-10] [-3.64319905e-09 -9.21923292e-10 -2.95879228e-10] [ 3.64319905e-09 -9.21923292e-10 2.95879228e-10] [-3.64319905e-09 -9.21923292e-10 -2.95879228e-10] [ 3.64319905e-09 -9.21923292e-10 2.95879228e-10]] stress = [-6.97942527e-11 -3.03507082e-10 -1.18915636e-10 -1.11320254e-27 2.58963409e-11 -4.28627681e-28] energy per atom = -26.252410302531157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0