element(s): ['C'] AFLOW prototype label: A_oI120_71_lmn6o Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'x2', 'z2', 'x3', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.9765', '0.53839131', '0.53253026', '0.087794084', '0.41181715', '0.79695569', '0.077206239', '0.95291847', '0.41287669', '0.84820465', '0.25285259', '0.080318454', '0.91460436', '0.33504004', '0.12991053', '0.82302819', '0.12822295', '0.15791096', '0.95658327', '0.28466999', '0.25169645', '0.86554334', '0.080688437', '0.28688349', '0.93091231', '0.15926312', '0.33373657'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0.58818285 0.08779408] [0.79695569 0.92279376 0. ] [0.95291847 0. 0.41287669] [0.34820465 0.41968155 0.75285259] [0.41460436 0.37008947 0.83504004] [0.32302819 0.34208904 0.62822295] [0.45658327 0.24830355 0.78466999] [0.36554334 0.21311651 0.58068844] [0.43091231 0.16626343 0.65926312]] spacegroup = 71 cell = [[16.9765, 0, 0], [0, 9.0405, 0], [0, 0, 9.14]] ========================================= Step Time Energy fmax BFGS: 0 08:45:30 -786.925244 3.318697 BFGS: 1 08:45:31 -790.585781 2.415726 BFGS: 2 08:45:32 -793.202392 1.131242 BFGS: 3 08:45:34 -795.357507 1.363786 BFGS: 4 08:45:35 -796.344710 1.224530 BFGS: 5 08:45:36 -796.711629 0.572621 BFGS: 6 08:45:37 -796.825442 0.306300 BFGS: 7 08:45:38 -796.904277 0.300650 BFGS: 8 08:45:40 -796.972156 0.317672 BFGS: 9 08:45:41 -797.010056 0.306344 BFGS: 10 08:45:42 -797.046732 0.289820 BFGS: 11 08:45:43 -797.094166 0.253157 BFGS: 12 08:45:44 -797.141317 0.219943 BFGS: 13 08:45:45 -797.179775 0.196491 BFGS: 14 08:45:47 -797.209612 0.193551 BFGS: 15 08:45:48 -797.238248 0.198253 BFGS: 16 08:45:49 -797.264588 0.213806 BFGS: 17 08:45:50 -797.281258 0.218232 BFGS: 18 08:45:52 -797.289641 0.221079 BFGS: 19 08:45:54 -797.296158 0.216021 BFGS: 20 08:45:55 -797.306312 0.207133 BFGS: 21 08:45:57 -797.317472 0.196995 BFGS: 22 08:45:59 -797.328242 0.188802 BFGS: 23 08:46:01 -797.339274 0.182863 BFGS: 24 08:46:02 -797.351480 0.177780 BFGS: 25 08:46:03 -797.364760 0.172781 BFGS: 26 08:46:05 -797.378653 0.167766 BFGS: 27 08:46:07 -797.392742 0.168945 BFGS: 28 08:46:09 -797.406701 0.176327 BFGS: 29 08:46:11 -797.420293 0.177007 BFGS: 30 08:46:13 -797.433370 0.172701 BFGS: 31 08:46:15 -797.445859 0.165095 BFGS: 32 08:46:17 -797.457745 0.155228 BFGS: 33 08:46:18 -797.469058 0.145035 BFGS: 34 08:46:21 -797.479853 0.140787 BFGS: 35 08:46:22 -797.490195 0.136264 BFGS: 36 08:46:24 -797.500158 0.131519 BFGS: 37 08:46:25 -797.509810 0.127651 BFGS: 38 08:46:26 -797.519215 0.135705 BFGS: 39 08:46:28 -797.528429 0.142767 BFGS: 40 08:46:30 -797.537499 0.148862 BFGS: 41 08:46:33 -797.546462 0.154016 BFGS: 42 08:46:34 -797.555349 0.158260 BFGS: 43 08:46:35 -797.564180 0.161676 BFGS: 44 08:46:36 -797.573057 0.163794 BFGS: 45 08:46:37 -797.581834 0.165493 BFGS: 46 08:46:38 -797.590562 0.166373 BFGS: 47 08:46:39 -797.599251 0.166465 BFGS: 48 08:46:40 -797.607898 0.165786 BFGS: 49 08:46:41 -797.616494 0.164351 BFGS: 50 08:46:44 -797.625023 0.162170 BFGS: 51 08:46:46 -797.633468 0.159250 BFGS: 52 08:46:48 -797.641806 0.155594 BFGS: 53 08:46:50 -797.650011 0.151201 BFGS: 54 08:46:51 -797.658053 0.146025 BFGS: 55 08:46:52 -797.665862 0.140499 BFGS: 56 08:46:54 -797.673499 0.133854 BFGS: 57 08:46:55 -797.680839 0.126421 BFGS: 58 08:46:58 -797.687857 0.118156 BFGS: 59 08:47:00 -797.694502 0.109019 BFGS: 60 08:47:02 -797.700716 0.098944 BFGS: 61 08:47:04 -797.706435 0.087837 BFGS: 62 08:47:06 -797.711580 0.075552 BFGS: 63 08:47:08 -797.716058 0.061854 BFGS: 64 08:47:09 -797.719747 0.046307 BFGS: 65 08:47:10 -797.722467 0.028845 BFGS: 66 08:47:12 -797.723782 0.018952 BFGS: 67 08:47:14 -797.724133 0.018145 BFGS: 68 08:47:15 -797.725001 0.012734 BFGS: 69 08:47:17 -797.725173 0.011130 BFGS: 70 08:47:18 -797.725230 0.011971 BFGS: 71 08:47:19 -797.725288 0.012333 BFGS: 72 08:47:20 -797.725418 0.012346 BFGS: 73 08:47:21 -797.725589 0.011432 BFGS: 74 08:47:22 -797.725721 0.009804 BFGS: 75 08:47:23 -797.725767 0.010707 BFGS: 76 08:47:24 -797.725779 0.011096 BFGS: 77 08:47:26 -797.725790 0.011345 BFGS: 78 08:47:28 -797.725810 0.011647 BFGS: 79 08:47:30 -797.725838 0.011838 BFGS: 80 08:47:30 -797.725874 0.011759 BFGS: 81 08:47:31 -797.725921 0.011308 BFGS: 82 08:47:32 -797.725995 0.010319 BFGS: 83 08:47:33 -797.726127 0.008882 BFGS: 84 08:47:34 -797.726346 0.010526 BFGS: 85 08:47:36 -797.726622 0.015579 BFGS: 86 08:47:37 -797.726871 0.015884 BFGS: 87 08:47:38 -797.727046 0.010490 BFGS: 88 08:47:39 -797.727171 0.007426 BFGS: 89 08:47:40 -797.727251 0.005862 BFGS: 90 08:47:41 -797.727281 0.003454 BFGS: 91 08:47:42 -797.727286 0.001431 BFGS: 92 08:47:43 -797.727286 0.000780 BFGS: 93 08:47:44 -797.727286 0.000595 BFGS: 94 08:47:46 -797.727286 0.000696 BFGS: 95 08:47:47 -797.727287 0.000540 BFGS: 96 08:47:47 -797.727287 0.000240 BFGS: 97 08:47:48 -797.727287 0.000081 BFGS: 98 08:47:49 -797.727287 0.000030 BFGS: 99 08:47:51 -797.727287 0.000006 BFGS: 100 08:47:52 -797.727287 0.000006 BFGS: 101 08:47:54 -797.727287 0.000006 BFGS: 102 08:47:54 -797.727287 0.000006 BFGS: 103 08:47:55 -797.727287 0.000006 BFGS: 104 08:47:57 -797.727287 0.000005 BFGS: 105 08:47:58 -797.727287 0.000008 BFGS: 106 08:47:59 -797.727287 0.000013 BFGS: 107 08:48:00 -797.727287 0.000022 BFGS: 108 08:48:01 -797.727287 0.000035 BFGS: 109 08:48:02 -797.727287 0.000057 BFGS: 110 08:48:03 -797.727287 0.000093 BFGS: 111 08:48:04 -797.727287 0.000150 BFGS: 112 08:48:05 -797.727287 0.000243 BFGS: 113 08:48:06 -797.727286 0.000393 BFGS: 114 08:48:07 -797.727286 0.000636 BFGS: 115 08:48:08 -797.727286 0.000865 BFGS: 116 08:48:08 -797.727286 0.001018 BFGS: 117 08:48:10 -797.727286 0.001128 BFGS: 118 08:48:11 -797.727286 0.001213 BFGS: 119 08:48:12 -797.727285 0.001280 BFGS: 120 08:48:13 -797.727285 0.001335 BFGS: 121 08:48:15 -797.727285 0.001381 BFGS: 122 08:48:16 -797.727285 0.001419 BFGS: 123 08:48:18 -797.727285 0.001451 BFGS: 124 08:48:19 -797.727285 0.001477 BFGS: 125 08:48:20 -797.727285 0.001497 BFGS: 126 08:48:21 -797.727285 0.001513 BFGS: 127 08:48:23 -797.727285 0.001523 BFGS: 128 08:48:24 -797.727285 0.001529 BFGS: 129 08:48:25 -797.727285 0.001529 BFGS: 130 08:48:26 -797.727285 0.001523 BFGS: 131 08:48:27 -797.727285 0.001512 BFGS: 132 08:48:28 -797.727285 0.001494 BFGS: 133 08:48:29 -797.727285 0.001470 BFGS: 134 08:48:30 -797.727285 0.001440 BFGS: 135 08:48:32 -797.727285 0.001403 BFGS: 136 08:48:35 -797.727285 0.001359 BFGS: 137 08:48:37 -797.727285 0.001308 BFGS: 138 08:48:40 -797.727285 0.001251 BFGS: 139 08:48:41 -797.727285 0.001188 BFGS: 140 08:48:42 -797.727285 0.001119 BFGS: 141 08:48:44 -797.727286 0.001047 BFGS: 142 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-797.727232 0.004229 BFGS: 5081 09:34:37 -797.727230 0.003920 BFGS: 5082 09:34:39 -797.727202 0.005031 BFGS: 5083 09:34:39 -797.727222 0.003748 BFGS: 5084 09:34:39 -797.727235 0.005859 BFGS: 5085 09:34:41 -797.727229 0.004014 BFGS: 5086 09:34:41 -797.727232 0.004231 BFGS: 5087 09:34:41 -797.727230 0.004118 BFGS: 5088 09:34:41 -797.727231 0.004034 BFGS: 5089 09:34:42 -797.727230 0.003963 BFGS: 5090 09:34:42 -797.727199 0.005217 BFGS: 5091 09:34:43 -797.727222 0.003751 BFGS: 5092 09:34:43 -797.727235 0.005809 BFGS: 5093 09:34:44 -797.727229 0.004007 BFGS: 5094 09:34:44 -797.727232 0.004219 BFGS: 5095 09:34:45 -797.727230 0.004113 BFGS: 5096 09:34:45 -797.727231 0.004022 BFGS: 5097 09:34:46 -797.727230 0.003950 BFGS: 5098 09:34:46 -797.727199 0.005211 BFGS: 5099 09:34:46 -797.727222 0.003755 BFGS: 5100 09:34:47 -797.727235 0.005806 BFGS: 5101 09:34:47 -797.727229 0.004007 BFGS: 5102 09:34:48 -797.727232 0.004218 BFGS: 5103 09:34:49 -797.727230 0.004113 BFGS: 5104 09:34:49 -797.727231 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-797.727231 0.004036 BFGS: 5811 09:39:30 -797.727198 0.005215 BFGS: 5812 09:39:30 -797.727222 0.003755 BFGS: 5813 09:39:31 -797.727236 0.005773 BFGS: 5814 09:39:31 -797.727230 0.004029 BFGS: 5815 09:39:32 -797.727233 0.004365 BFGS: 5816 09:39:32 -797.727231 0.004113 BFGS: 5817 09:39:32 -797.727232 0.004114 BFGS: 5818 09:39:32 -797.727231 0.004037 BFGS: 5819 09:39:33 -797.727198 0.005214 BFGS: 5820 09:39:34 -797.727222 0.003755 BFGS: 5821 09:39:34 -797.727236 0.005774 BFGS: 5822 09:39:34 -797.727230 0.004029 BFGS: 5823 09:39:34 -797.727233 0.004366 BFGS: 5824 09:39:35 -797.727231 0.004114 BFGS: 5825 09:39:35 -797.727232 0.004115 BFGS: 5826 09:39:35 -797.727231 0.004038 BFGS: 5827 09:39:35 -797.727198 0.005214 BFGS: 5828 09:39:36 -797.727222 0.003756 BFGS: 5829 09:39:36 -797.727236 0.005775 BFGS: 5830 09:39:38 -797.727230 0.004030 BFGS: 5831 09:39:38 -797.727233 0.004368 BFGS: 5832 09:39:40 -797.727231 0.004115 BFGS: 5833 09:39:40 -797.727232 0.004116 BFGS: 5834 09:39:41 -797.727231 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-797.727231 0.004029 BFGS: 7125 09:48:26 -797.727204 0.004957 BFGS: 7126 09:48:27 -797.727223 0.003716 BFGS: 7127 09:48:28 -797.727238 0.006066 BFGS: 7128 09:48:29 -797.727231 0.004029 BFGS: 7129 09:48:29 -797.727204 0.004958 BFGS: 7130 09:48:29 -797.727223 0.003715 BFGS: 7131 09:48:30 -797.727238 0.006066 BFGS: 7132 09:48:31 -797.727231 0.004029 BFGS: 7133 09:48:31 -797.727204 0.004959 BFGS: 7134 09:48:32 -797.727223 0.003715 BFGS: 7135 09:48:32 -797.727238 0.006065 BFGS: 7136 09:48:33 -797.727231 0.004028 BFGS: 7137 09:48:33 -797.727204 0.004960 BFGS: 7138 09:48:33 -797.727223 0.003715 BFGS: 7139 09:48:34 -797.727238 0.006064 BFGS: 7140 09:48:35 -797.727231 0.004028 BFGS: 7141 09:48:36 -797.727204 0.004961 BFGS: 7142 09:48:36 -797.727223 0.003714 BFGS: 7143 09:48:37 -797.727238 0.006064 BFGS: 7144 09:48:37 -797.727231 0.004027 BFGS: 7145 09:48:37 -797.727204 0.004962 BFGS: 7146 09:48:38 -797.727223 0.003714 BFGS: 7147 09:48:39 -797.727238 0.006063 BFGS: 7148 09:48:39 -797.727231 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-797.727204 0.004976 BFGS: 7198 09:49:00 -797.727223 0.003710 BFGS: 7199 09:49:01 -797.727238 0.006055 BFGS: 7200 09:49:01 -797.727231 0.004022 BFGS: 7201 09:49:01 -797.727204 0.004978 BFGS: 7202 09:49:01 -797.727223 0.003709 BFGS: 7203 09:49:01 -797.727238 0.006055 BFGS: 7204 09:49:01 -797.727231 0.004022 BFGS: 7205 09:49:01 -797.727204 0.004979 BFGS: 7206 09:49:02 -797.727223 0.003709 BFGS: 7207 09:49:03 -797.727238 0.006054 BFGS: 7208 09:49:03 -797.727231 0.004021 BFGS: 7209 09:49:03 -797.727204 0.004980 BFGS: 7210 09:49:03 -797.727223 0.003709 BFGS: 7211 09:49:03 -797.727238 0.006054 BFGS: 7212 09:49:04 -797.727231 0.004021 BFGS: 7213 09:49:04 -797.727204 0.004981 BFGS: 7214 09:49:05 -797.727223 0.003709 BFGS: 7215 09:49:05 -797.727238 0.006053 BFGS: 7216 09:49:05 -797.727231 0.004020 BFGS: 7217 09:49:06 -797.727204 0.004982 BFGS: 7218 09:49:06 -797.727223 0.003708 BFGS: 7219 09:49:07 -797.727238 0.006052 BFGS: 7220 09:49:07 -797.727231 0.004020 BFGS: 7221 09:49:07 -797.727204 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-797.727203 0.005021 BFGS: 7490 09:50:58 -797.727223 0.003701 BFGS: 7491 09:50:58 -797.727238 0.006018 BFGS: 7492 09:50:58 -797.727231 0.004000 BFGS: 7493 09:50:58 -797.727203 0.005021 BFGS: 7494 09:50:59 -797.727223 0.003701 BFGS: 7495 09:50:59 -797.727238 0.006018 BFGS: 7496 09:50:59 -797.727231 0.003999 BFGS: 7497 09:50:59 -797.727203 0.005021 BFGS: 7498 09:50:59 -797.727223 0.003701 BFGS: 7499 09:50:59 -797.727238 0.006017 BFGS: 7500 09:50:59 -797.727231 0.003999 BFGS: 7501 09:50:59 -797.727203 0.005021 BFGS: 7502 09:50:59 -797.727223 0.003701 BFGS: 7503 09:50:59 -797.727238 0.006017 BFGS: 7504 09:50:59 -797.727231 0.003999 BFGS: 7505 09:50:59 -797.727203 0.005021 BFGS: 7506 09:51:00 -797.727223 0.003701 BFGS: 7507 09:51:00 -797.727238 0.006016 BFGS: 7508 09:51:00 -797.727231 0.003999 BFGS: 7509 09:51:00 -797.727203 0.005021 BFGS: 7510 09:51:00 -797.727223 0.003701 BFGS: 7511 09:51:00 -797.727238 0.006016 BFGS: 7512 09:51:00 -797.727231 0.003999 BFGS: 7513 09:51:00 -797.727203 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-797.727223 0.003701 BFGS: 7563 09:51:20 -797.727238 0.006010 BFGS: 7564 09:51:20 -797.727231 0.003996 BFGS: 7565 09:51:20 -797.727203 0.005021 BFGS: 7566 09:51:21 -797.727223 0.003700 BFGS: 7567 09:51:21 -797.727238 0.006010 BFGS: 7568 09:51:21 -797.727231 0.003996 BFGS: 7569 09:51:22 -797.727203 0.005021 BFGS: 7570 09:51:22 -797.727223 0.003700 BFGS: 7571 09:51:22 -797.727238 0.006009 BFGS: 7572 09:51:22 -797.727231 0.003996 BFGS: 7573 09:51:22 -797.727203 0.005021 BFGS: 7574 09:51:22 -797.727223 0.003700 BFGS: 7575 09:51:23 -797.727238 0.006009 BFGS: 7576 09:51:23 -797.727231 0.003995 BFGS: 7577 09:51:23 -797.727203 0.005021 BFGS: 7578 09:51:24 -797.727223 0.003700 BFGS: 7579 09:51:24 -797.727238 0.006008 BFGS: 7580 09:51:24 -797.727231 0.003995 BFGS: 7581 09:51:24 -797.727203 0.005021 BFGS: 7582 09:51:25 -797.727223 0.003700 BFGS: 7583 09:51:25 -797.727238 0.006008 BFGS: 7584 09:51:25 -797.727231 0.003995 BFGS: 7585 09:51:26 -797.727203 0.005021 BFGS: 7586 09:51:26 -797.727223 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-797.727229 0.006313 BFGS: 8658 09:58:05 -797.727229 0.005863 BFGS: 8659 09:58:05 -797.727229 0.005620 BFGS: 8660 09:58:05 -797.727216 0.001856 BFGS: 8661 09:58:05 -797.727210 0.004772 BFGS: 8662 09:58:05 -797.727215 0.004235 BFGS: 8663 09:58:05 -797.727229 0.005318 BFGS: 8664 09:58:05 -797.727224 0.003879 BFGS: 8665 09:58:06 -797.727226 0.004122 BFGS: 8666 09:58:06 -797.727225 0.003754 BFGS: 8667 09:58:06 -797.727209 0.004749 BFGS: 8668 09:58:06 -797.727221 0.003783 BFGS: 8669 09:58:06 -797.727230 0.006023 BFGS: 8670 09:58:06 -797.727226 0.003936 BFGS: 8671 09:58:06 -797.727209 0.004781 BFGS: 8672 09:58:06 -797.727221 0.003747 BFGS: 8673 09:58:06 -797.727230 0.006003 BFGS: 8674 09:58:06 -797.727226 0.003958 BFGS: 8675 09:58:06 -797.727209 0.004779 BFGS: 8676 09:58:07 -797.727221 0.003739 BFGS: 8677 09:58:07 -797.727230 0.006041 BFGS: 8678 09:58:07 -797.727226 0.003972 BFGS: 8679 09:58:07 -797.727209 0.004775 BFGS: 8680 09:58:07 -797.727221 0.003732 BFGS: 8681 09:58:07 -797.727230 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-797.727228 0.004021 BFGS: 8731 09:58:20 -797.727210 0.004773 BFGS: 8732 09:58:20 -797.727222 0.003694 BFGS: 8733 09:58:20 -797.727232 0.006116 BFGS: 8734 09:58:21 -797.727228 0.004023 BFGS: 8735 09:58:21 -797.727210 0.004773 BFGS: 8736 09:58:21 -797.727223 0.003693 BFGS: 8737 09:58:21 -797.727232 0.006117 BFGS: 8738 09:58:21 -797.727228 0.004024 BFGS: 8739 09:58:21 -797.727210 0.004774 BFGS: 8740 09:58:21 -797.727223 0.003692 BFGS: 8741 09:58:22 -797.727232 0.006117 BFGS: 8742 09:58:22 -797.727228 0.004025 BFGS: 8743 09:58:22 -797.727210 0.004775 BFGS: 8744 09:58:22 -797.727223 0.003691 BFGS: 8745 09:58:22 -797.727232 0.006117 BFGS: 8746 09:58:22 -797.727228 0.004027 BFGS: 8747 09:58:23 -797.727210 0.004776 BFGS: 8748 09:58:23 -797.727223 0.003690 BFGS: 8749 09:58:24 -797.727232 0.006117 BFGS: 8750 09:58:24 -797.727228 0.004028 BFGS: 8751 09:58:24 -797.727210 0.004777 BFGS: 8752 09:58:25 -797.727223 0.003689 BFGS: 8753 09:58:25 -797.727233 0.006117 BFGS: 8754 09:58:25 -797.727228 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0.004888 BFGS: 9850 10:03:31 -797.727225 0.003666 BFGS: 9851 10:03:31 -797.727239 0.005864 BFGS: 9852 10:03:32 -797.727232 0.003868 BFGS: 9853 10:03:32 -797.727235 0.004532 BFGS: 9854 10:03:32 -797.727233 0.004167 BFGS: 9855 10:03:33 -797.727205 0.005030 BFGS: 9856 10:03:33 -797.727225 0.003675 BFGS: 9857 10:03:33 -797.727239 0.006065 BFGS: 9858 10:03:34 -797.727233 0.003988 BFGS: 9859 10:03:34 -797.727207 0.004886 BFGS: 9860 10:03:34 -797.727225 0.003668 BFGS: 9861 10:03:35 -797.727239 0.005870 BFGS: 9862 10:03:35 -797.727233 0.003870 BFGS: 9863 10:03:36 -797.727235 0.004533 BFGS: 9864 10:03:36 -797.727234 0.004168 BFGS: 9865 10:03:36 -797.727205 0.005030 BFGS: 9866 10:03:36 -797.727225 0.003676 BFGS: 9867 10:03:36 -797.727239 0.006074 BFGS: 9868 10:03:36 -797.727233 0.003879 BFGS: 9869 10:03:37 -797.727235 0.004598 BFGS: 9870 10:03:37 -797.727234 0.004214 BFGS: 9871 10:03:37 -797.727205 0.005032 BFGS: 9872 10:03:37 -797.727225 0.003681 BFGS: 9873 10:03:37 -797.727239 0.006094 BFGS: 9874 10:03:38 -797.727233 0.003883 BFGS: 9875 10:03:38 -797.727235 0.004606 BFGS: 9876 10:03:38 -797.727234 0.004222 BFGS: 9877 10:03:39 -797.727205 0.005033 BFGS: 9878 10:03:39 -797.727225 0.003683 BFGS: 9879 10:03:40 -797.727239 0.006093 BFGS: 9880 10:03:40 -797.727233 0.003885 BFGS: 9881 10:03:40 -797.727235 0.004605 BFGS: 9882 10:03:41 -797.727234 0.004221 BFGS: 9883 10:03:41 -797.727205 0.005033 BFGS: 9884 10:03:41 -797.727225 0.003685 BFGS: 9885 10:03:42 -797.727239 0.006092 BFGS: 9886 10:03:42 -797.727233 0.003886 BFGS: 9887 10:03:44 -797.727235 0.004603 BFGS: 9888 10:03:44 -797.727234 0.004219 BFGS: 9889 10:03:45 -797.727205 0.005034 BFGS: 9890 10:03:46 -797.727225 0.003687 BFGS: 9891 10:03:46 -797.727239 0.006090 BFGS: 9892 10:03:47 -797.727233 0.003888 BFGS: 9893 10:03:48 -797.727235 0.004602 BFGS: 9894 10:03:48 -797.727234 0.004218 BFGS: 9895 10:03:49 -797.727205 0.005034 BFGS: 9896 10:03:50 -797.727225 0.003688 BFGS: 9897 10:03:50 -797.727239 0.006089 BFGS: 9898 10:03:51 -797.727233 0.003889 BFGS: 9899 10:03:52 -797.727235 0.004600 BFGS: 9900 10:03:52 -797.727234 0.004216 BFGS: 9901 10:03:53 -797.727205 0.005034 BFGS: 9902 10:03:53 -797.727225 0.003690 BFGS: 9903 10:03:54 -797.727239 0.006088 BFGS: 9904 10:03:55 -797.727233 0.003891 BFGS: 9905 10:03:56 -797.727235 0.004599 BFGS: 9906 10:03:57 -797.727234 0.004215 BFGS: 9907 10:03:57 -797.727205 0.005035 BFGS: 9908 10:03:57 -797.727225 0.003691 BFGS: 9909 10:03:57 -797.727239 0.006086 BFGS: 9910 10:03:58 -797.727233 0.003892 BFGS: 9911 10:03:58 -797.727235 0.004598 BFGS: 9912 10:03:58 -797.727234 0.003928 BFGS: 9913 10:03:58 -797.727234 0.004339 BFGS: 9914 10:03:58 -797.727234 0.004255 BFGS: 9915 10:03:59 -797.727201 0.001493 BFGS: 9916 10:03:59 -797.727205 0.005039 BFGS: 9917 10:04:00 -797.727206 0.004874 BFGS: 9918 10:04:00 -797.727209 0.004236 BFGS: 9919 10:04:00 -797.727210 0.003997 BFGS: 9920 10:04:00 -797.727211 0.003865 BFGS: 9921 10:04:01 -797.727214 0.003450 BFGS: 9922 10:04:02 -797.727220 0.004009 BFGS: 9923 10:04:02 -797.727228 0.005641 BFGS: 9924 10:04:03 -797.727231 0.005941 BFGS: 9925 10:04:03 -797.727233 0.005912 BFGS: 9926 10:04:03 -797.727234 0.005758 BFGS: 9927 10:04:04 -797.727235 0.005540 BFGS: 9928 10:04:05 -797.727235 0.006522 BFGS: 9929 10:04:05 -797.727234 0.006053 BFGS: 9930 10:04:06 -797.727235 0.006167 BFGS: 9931 10:04:08 -797.727235 0.005461 BFGS: 9932 10:04:09 -797.727235 0.005113 BFGS: 9933 10:04:10 -797.727235 0.005826 BFGS: 9934 10:04:11 -797.727234 0.004915 BFGS: 9935 10:04:12 -797.727235 0.005322 BFGS: 9936 10:04:13 -797.727235 0.005467 BFGS: 9937 10:04:14 -797.727236 0.005656 BFGS: 9938 10:04:15 -797.727237 0.004692 BFGS: 9939 10:04:15 -797.727237 0.004178 BFGS: 9940 10:04:15 -797.727237 0.004111 BFGS: 9941 10:04:16 -797.727237 0.004162 BFGS: 9942 10:04:16 -797.727237 0.004173 BFGS: 9943 10:04:17 -797.727237 0.004708 BFGS: 9944 10:04:17 -797.727237 0.004425 BFGS: 9945 10:04:17 -797.727237 0.004428 BFGS: 9946 10:04:18 -797.727236 0.004226 BFGS: 9947 10:04:18 -797.727237 0.004310 BFGS: 9948 10:04:19 -797.727237 0.004938 BFGS: 9949 10:04:19 -797.727237 0.004570 BFGS: 9950 10:04:19 -797.727236 0.004216 BFGS: 9951 10:04:20 -797.727236 0.004285 BFGS: 9952 10:04:20 -797.727237 0.004928 BFGS: 9953 10:04:20 -797.727237 0.004557 BFGS: 9954 10:04:21 -797.727235 0.004193 BFGS: 9955 10:04:21 -797.727236 0.004265 BFGS: 9956 10:04:22 -797.727237 0.004888 BFGS: 9957 10:04:22 -797.727237 0.004524 BFGS: 9958 10:04:23 -797.727235 0.004176 BFGS: 9959 10:04:23 -797.727236 0.004248 BFGS: 9960 10:04:23 -797.727237 0.004856 BFGS: 9961 10:04:24 -797.727236 0.004283 BFGS: 9962 10:04:25 -797.727237 0.004534 BFGS: 9963 10:04:25 -797.727236 0.004310 BFGS: 9964 10:04:25 -797.727236 0.004322 BFGS: 9965 10:04:26 -797.727237 0.004566 BFGS: 9966 10:04:27 -797.727237 0.004500 BFGS: 9967 10:04:28 -797.727229 0.004296 BFGS: 9968 10:04:29 -797.727234 0.004044 BFGS: 9969 10:04:29 -797.727238 0.004760 BFGS: 9970 10:04:30 -797.727236 0.004243 BFGS: 9971 10:04:30 -797.727236 0.004489 BFGS: 9972 10:04:30 -797.727236 0.004286 BFGS: 9973 10:04:30 -797.727236 0.004308 BFGS: 9974 10:04:31 -797.727238 0.004920 BFGS: 9975 10:04:31 -797.727237 0.004584 BFGS: 9976 10:04:32 -797.727231 0.003931 BFGS: 9977 10:04:32 -797.727234 0.004155 BFGS: 9978 10:04:33 -797.727239 0.004951 BFGS: 9979 10:04:34 -797.727236 0.004306 BFGS: 9980 10:04:35 -797.727237 0.004601 BFGS: 9981 10:04:36 -797.727236 0.004495 BFGS: 9982 10:04:37 -797.727228 0.003812 BFGS: 9983 10:04:38 -797.727233 0.004087 BFGS: 9984 10:04:39 -797.727238 0.004869 BFGS: 9985 10:04:39 -797.727235 0.004256 BFGS: 9986 10:04:39 -797.727237 0.004511 BFGS: 9987 10:04:40 -797.727236 0.004291 BFGS: 9988 10:04:40 -797.727236 0.004310 BFGS: 9989 10:04:40 -797.727240 0.005296 BFGS: 9990 10:04:41 -797.727238 0.004699 BFGS: 9991 10:04:41 -797.727231 0.004024 BFGS: 9992 10:04:42 -797.727234 0.004197 BFGS: 9993 10:04:43 -797.727240 0.005156 BFGS: 9994 10:04:43 -797.727236 0.004500 BFGS: 9995 10:04:45 -797.727228 0.003958 BFGS: 9996 10:04:46 -797.727233 0.004140 BFGS: 9997 10:04:47 -797.727239 0.005009 BFGS: 9998 10:04:48 -797.727236 0.004278 BFGS: 9999 10:04:48 -797.727237 0.004585 BFGS: 10000 10:04:48 -797.727236 0.004306 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.003764979235872376 eV/Angstrom Maximum stress component: 3.717091066820457e-05 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', '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', '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'] basis = [[8.39410230e-34 5.86801667e-01 9.08602634e-02] [0.00000000e+00 4.13198333e-01 9.08602634e-02] [5.19846526e-34 5.86801667e-01 9.09139737e-01] [1.55024277e-33 4.13198333e-01 9.09139737e-01] [5.00000000e-01 8.68016674e-02 5.90860263e-01] [5.00000000e-01 9.13198333e-01 5.90860263e-01] [5.00000000e-01 8.68016674e-02 4.09139737e-01] [5.00000000e-01 9.13198333e-01 4.09139737e-01] [7.96684704e-01 9.20255367e-01 1.94349764e-16] [2.03315296e-01 7.97446327e-02 1.94349764e-16] [2.03315296e-01 9.20255367e-01 1.94349764e-16] [7.96684704e-01 7.97446327e-02 1.94349764e-16] [2.96684704e-01 4.20255367e-01 5.00000000e-01] [7.03315296e-01 5.79744633e-01 5.00000000e-01] [7.03315296e-01 4.20255367e-01 5.00000000e-01] [2.96684704e-01 5.79744633e-01 5.00000000e-01] [9.51662753e-01 0.00000000e+00 4.13636231e-01] [4.83372465e-02 0.00000000e+00 4.13636231e-01] [4.83372465e-02 0.00000000e+00 5.86363769e-01] [9.51662753e-01 0.00000000e+00 5.86363769e-01] [4.51662753e-01 5.00000000e-01 9.13636231e-01] [5.48337247e-01 5.00000000e-01 9.13636231e-01] [5.48337247e-01 5.00000000e-01 8.63637688e-02] [4.51662753e-01 5.00000000e-01 8.63637688e-02] [3.46848980e-01 4.19909130e-01 7.61220752e-01] [6.53151020e-01 5.80090870e-01 7.61220752e-01] [6.53151020e-01 4.19909130e-01 2.38779248e-01] [3.46848980e-01 5.80090870e-01 2.38779248e-01] [8.46848980e-01 9.19909130e-01 2.61220752e-01] [1.53151020e-01 8.00908700e-02 2.61220752e-01] [1.53151020e-01 9.19909130e-01 7.38779248e-01] [8.46848980e-01 8.00908700e-02 7.38779248e-01] [6.53151020e-01 5.80090870e-01 2.38779248e-01] [3.46848980e-01 4.19909130e-01 2.38779248e-01] [3.46848980e-01 5.80090870e-01 7.61220752e-01] [6.53151020e-01 4.19909130e-01 7.61220752e-01] [1.53151020e-01 8.00908700e-02 7.38779248e-01] [8.46848980e-01 9.19909130e-01 7.38779248e-01] [8.46848980e-01 8.00908700e-02 2.61220752e-01] [1.53151020e-01 9.19909130e-01 2.61220752e-01] [4.13434198e-01 3.68677016e-01 8.44751101e-01] [5.86565802e-01 6.31322984e-01 8.44751101e-01] [5.86565802e-01 3.68677016e-01 1.55248899e-01] [4.13434198e-01 6.31322984e-01 1.55248899e-01] [9.13434198e-01 8.68677016e-01 3.44751101e-01] [8.65658018e-02 1.31322984e-01 3.44751101e-01] [8.65658018e-02 8.68677016e-01 6.55248899e-01] [9.13434198e-01 1.31322984e-01 6.55248899e-01] [5.86565802e-01 6.31322984e-01 1.55248899e-01] [4.13434198e-01 3.68677016e-01 1.55248899e-01] [4.13434198e-01 6.31322984e-01 8.44751101e-01] [5.86565802e-01 3.68677016e-01 8.44751101e-01] [8.65658018e-02 1.31322984e-01 6.55248899e-01] [9.13434198e-01 8.68677016e-01 6.55248899e-01] [9.13434198e-01 1.31322984e-01 3.44751101e-01] [8.65658018e-02 8.68677016e-01 3.44751101e-01] [3.25125199e-01 3.42458957e-01 6.28044721e-01] [6.74874801e-01 6.57541043e-01 6.28044721e-01] [6.74874801e-01 3.42458957e-01 3.71955279e-01] [3.25125199e-01 6.57541043e-01 3.71955279e-01] [8.25125199e-01 8.42458957e-01 1.28044721e-01] [1.74874801e-01 1.57541043e-01 1.28044721e-01] [1.74874801e-01 8.42458957e-01 8.71955279e-01] [8.25125199e-01 1.57541043e-01 8.71955279e-01] [6.74874801e-01 6.57541043e-01 3.71955279e-01] [3.25125199e-01 3.42458957e-01 3.71955279e-01] [3.25125199e-01 6.57541043e-01 6.28044721e-01] [6.74874801e-01 3.42458957e-01 6.28044721e-01] [1.74874801e-01 1.57541043e-01 8.71955279e-01] [8.25125199e-01 8.42458957e-01 8.71955279e-01] [8.25125199e-01 1.57541043e-01 1.28044721e-01] [1.74874801e-01 8.42458957e-01 1.28044721e-01] [4.58389972e-01 2.51463172e-01 7.79700787e-01] [5.41610028e-01 7.48536828e-01 7.79700787e-01] [5.41610028e-01 2.51463172e-01 2.20299213e-01] [4.58389972e-01 7.48536828e-01 2.20299213e-01] [9.58389972e-01 7.51463172e-01 2.79700787e-01] [4.16100278e-02 2.48536828e-01 2.79700787e-01] [4.16100278e-02 7.51463172e-01 7.20299213e-01] [9.58389972e-01 2.48536828e-01 7.20299213e-01] [5.41610028e-01 7.48536828e-01 2.20299213e-01] [4.58389972e-01 2.51463172e-01 2.20299213e-01] [4.58389972e-01 7.48536828e-01 7.79700787e-01] [5.41610028e-01 2.51463172e-01 7.79700787e-01] [4.16100278e-02 2.48536828e-01 7.20299213e-01] [9.58389972e-01 7.51463172e-01 7.20299213e-01] [9.58389972e-01 2.48536828e-01 2.79700787e-01] [4.16100278e-02 7.51463172e-01 2.79700787e-01] [3.65399127e-01 2.10512432e-01 5.79784412e-01] [6.34600873e-01 7.89487568e-01 5.79784412e-01] [6.34600873e-01 2.10512432e-01 4.20215588e-01] [3.65399127e-01 7.89487568e-01 4.20215588e-01] [8.65399127e-01 7.10512432e-01 7.97844118e-02] [1.34600873e-01 2.89487568e-01 7.97844118e-02] [1.34600873e-01 7.10512432e-01 9.20215588e-01] [8.65399127e-01 2.89487568e-01 9.20215588e-01] [6.34600873e-01 7.89487568e-01 4.20215588e-01] [3.65399127e-01 2.10512432e-01 4.20215588e-01] [3.65399127e-01 7.89487568e-01 5.79784412e-01] [6.34600873e-01 2.10512432e-01 5.79784412e-01] [1.34600873e-01 2.89487568e-01 9.20215588e-01] [8.65399127e-01 7.10512432e-01 9.20215588e-01] [8.65399127e-01 2.89487568e-01 7.97844118e-02] [1.34600873e-01 7.10512432e-01 7.97844118e-02] [4.30983772e-01 1.57159700e-01 6.63112209e-01] [5.69016228e-01 8.42840300e-01 6.63112209e-01] [5.69016228e-01 1.57159700e-01 3.36887791e-01] [4.30983772e-01 8.42840300e-01 3.36887791e-01] [9.30983772e-01 6.57159700e-01 1.63112209e-01] [6.90162278e-02 3.42840300e-01 1.63112209e-01] [6.90162278e-02 6.57159700e-01 8.36887791e-01] [9.30983772e-01 3.42840300e-01 8.36887791e-01] [5.69016228e-01 8.42840300e-01 3.36887791e-01] [4.30983772e-01 1.57159700e-01 3.36887791e-01] [4.30983772e-01 8.42840300e-01 6.63112209e-01] [5.69016228e-01 1.57159700e-01 6.63112209e-01] [6.90162278e-02 3.42840300e-01 8.36887791e-01] [9.30983772e-01 6.57159700e-01 8.36887791e-01] [9.30983772e-01 3.42840300e-01 1.63112209e-01] [6.90162278e-02 6.57159700e-01 1.63112209e-01]] cellpar = Cell([[17.43723945034349, 0.0, 0.0], [0.0, 9.25591495182644, -1.2425585409708544e-33], [0.0, 2.269188136229051e-31, 9.303059818628897]]) forces = [[ 2.44915214e-20 -1.34550289e-03 -3.76497924e-03] [-1.71077856e-24 1.34550289e-03 -3.76497924e-03] [-2.44915214e-20 -1.34550289e-03 3.76497924e-03] [ 2.21106815e-25 1.34550289e-03 3.76497924e-03] [ 2.44915454e-20 -1.34550289e-03 -3.76497924e-03] [ 0.00000000e+00 1.34550289e-03 -3.76497924e-03] [-2.44915214e-20 -1.34550289e-03 3.76497924e-03] [ 0.00000000e+00 1.34550289e-03 3.76497924e-03] [-5.54512685e-04 -2.75827931e-04 -5.30495483e-22] [ 5.54512685e-04 2.75827931e-04 4.92499886e-22] [ 5.54512685e-04 -2.75827931e-04 3.70284681e-38] [-5.54512685e-04 2.75827931e-04 -1.53906214e-23] [-5.54512685e-04 -2.75827931e-04 -5.25126354e-22] [ 5.54512685e-04 2.75827931e-04 4.90359919e-22] [ 5.54512685e-04 -2.75827931e-04 3.98519219e-24] [-5.54512685e-04 2.75827931e-04 -1.53906214e-23] [-2.64927078e-03 -5.26371546e-24 3.27822969e-03] [ 2.64927078e-03 3.82815670e-24 3.27822969e-03] [ 2.64927078e-03 3.04368424e-24 -3.27822969e-03] [-2.64927078e-03 -1.53433521e-24 -3.27822969e-03] [-2.64927078e-03 -1.05212099e-24 3.27822969e-03] [ 2.64927078e-03 3.82815670e-24 3.27822969e-03] [ 2.64927078e-03 4.88027769e-24 -3.27822969e-03] [-2.64927078e-03 -7.99620777e-35 -3.27822969e-03] [ 8.84534774e-04 -3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 -3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 -3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 -3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 3.11732380e-04 1.35584802e-03] [-8.84534774e-04 3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 -3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 -3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 -3.11732380e-04 1.35584802e-03] [ 8.84534774e-04 3.11732380e-04 -1.35584802e-03] [-8.84534774e-04 -3.11732380e-04 -1.35584802e-03] [ 8.51472091e-04 1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 -1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 -1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 -1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 -1.60741621e-03 2.18420758e-03] [-8.51472091e-04 -1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 -1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 -1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 1.60741621e-03 2.18420758e-03] [ 8.51472091e-04 -1.60741621e-03 -2.18420758e-03] [-8.51472091e-04 1.60741621e-03 -2.18420758e-03] [-9.95001696e-06 1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 -1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 -1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 -1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 -1.83638045e-04 -2.50772354e-03] [ 9.95001696e-06 -1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 -1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 -1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 1.83638045e-04 -2.50772354e-03] [-9.95001696e-06 -1.83638045e-04 2.50772354e-03] [ 9.95001696e-06 1.83638045e-04 2.50772354e-03] [ 4.16126554e-04 2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 -2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 -2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 -2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 -2.67009216e-04 1.10169357e-03] [-4.16126554e-04 -2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 -2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 -2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 2.67009216e-04 1.10169357e-03] [ 4.16126554e-04 -2.67009216e-04 -1.10169357e-03] [-4.16126554e-04 2.67009216e-04 -1.10169357e-03] [ 3.10724904e-04 -1.25557141e-03 3.67839224e-03] [-3.10724904e-04 1.25557141e-03 3.67839224e-03] [-3.10724904e-04 -1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 -1.25557141e-03 3.67839224e-03] [-3.10724904e-04 1.25557141e-03 3.67839224e-03] [-3.10724904e-04 -1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 1.25557141e-03 -3.67839224e-03] [-3.10724904e-04 1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 -1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 1.25557141e-03 3.67839224e-03] [-3.10724904e-04 -1.25557141e-03 3.67839224e-03] [-3.10724904e-04 1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 -1.25557141e-03 -3.67839224e-03] [ 3.10724904e-04 1.25557141e-03 3.67839224e-03] [-3.10724904e-04 -1.25557141e-03 3.67839224e-03] [ 7.52214971e-04 1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 -1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 -1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 -1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 -1.57487572e-03 1.77651523e-03] [-7.52214971e-04 -1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 -1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 -1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 1.57487572e-03 1.77651523e-03] [ 7.52214971e-04 -1.57487572e-03 -1.77651523e-03] [-7.52214971e-04 1.57487572e-03 -1.77651523e-03]] stress = [ 3.71709107e-05 6.67422133e-06 2.24439049e-05 -1.57389269e-22 0.00000000e+00 0.00000000e+00] energy per atom = -6.647726967620923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0