element(s): ['S'] AFLOW prototype label: A_oF128_70_4h Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['34.1558', '0.95993067', '0.076247665', '0.2212178', '0.49993077', '0.25081987', '0.84636838', '0.4301017', '0.37385657', '0.75117391', '0.095226175', '0.62185584', '0.90365716', '0.071684784', '0.37596804'] Parameter values for parameter set 1: ['25.0129', '0.49370125', '0.38439765', '0.54949586', '0.70629971', '0.10332613', '0.92503906', '0.78913871', '0.5354127', '0.99559664', '0.73680854', '0.44552468', '0.8699365', '0.66513164', '0.53185615'] Parameter values for parameter set 2: ['25.4018', '0.50089364', '0.39427127', '0.0486802', '0.70393681', '0.60344926', '0.92619683', '0.78476999', '0.53454426', '0.99610122', '0.73442503', '0.45067305', '0.8730938', '0.6621998', '0.53407615'] Parameter values for parameter set 3: ['31.043', '0.50279612', '0.057210965', '0.84361895', '0.31255776', '0.90037401', '0.21905628', '0.31240393', '0.45268347', '0.21883364', '0.68743658', '0.069979233', '0.093444906', '0.31210375', '0.73032021'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.37506923 0.62418013 0.8462178 ] [0.4448983 0.00114343 0.97136838] [0.77977383 0.75314416 0.87617391] [0.80331522 0.99903196 0.02865716]] spacegroup = 70 cell = [[32.7872, 0, 0], [0, 2.6043, 0], [0, 0, 34.1558]] ========================================= Step Time Energy fmax BFGS: 0 02:28:17 108.947900 7.1253 BFGS: 1 02:28:17 73.083125 5.1407 BFGS: 2 02:28:17 46.882025 3.7375 BFGS: 3 02:28:18 27.983614 2.7274 BFGS: 4 02:28:18 14.449635 1.9885 BFGS: 5 02:28:19 4.876145 1.7176 BFGS: 6 02:28:19 -0.985076 1.7104 BFGS: 7 02:28:20 -4.663009 1.7092 BFGS: 8 02:28:20 -7.054000 1.7117 BFGS: 9 02:28:21 -8.657148 1.7162 BFGS: 10 02:28:22 -9.767638 1.7217 BFGS: 11 02:28:22 -10.566792 1.7273 BFGS: 12 02:28:23 -11.168368 1.7326 BFGS: 13 02:28:24 -11.644335 1.7374 BFGS: 14 02:28:24 -12.040173 1.7416 BFGS: 15 02:28:24 -12.384455 1.7450 BFGS: 16 02:28:24 -12.695006 1.7478 BFGS: 17 02:28:25 -12.982902 1.7499 BFGS: 18 02:28:26 -13.255008 1.7514 BFGS: 19 02:28:27 -13.515590 1.7523 BFGS: 20 02:28:27 -13.767302 1.7527 BFGS: 21 02:28:28 -14.011801 1.7526 BFGS: 22 02:28:29 -14.250128 1.7520 BFGS: 23 02:28:29 -14.482944 1.7510 BFGS: 24 02:28:30 -14.710673 1.7496 BFGS: 25 02:28:30 -14.933592 1.7479 BFGS: 26 02:28:31 -15.151884 1.7459 BFGS: 27 02:28:32 -15.365673 1.7437 BFGS: 28 02:28:32 -15.575040 1.7412 BFGS: 29 02:28:33 -15.780038 1.7386 BFGS: 30 02:28:34 -15.980704 1.7357 BFGS: 31 02:28:35 -16.177064 1.7327 BFGS: 32 02:28:35 -16.369146 1.7296 BFGS: 33 02:28:36 -16.556981 1.7263 BFGS: 34 02:28:37 -16.740609 1.7228 BFGS: 35 02:28:37 -16.920079 1.7192 BFGS: 36 02:28:38 -17.095456 1.7155 BFGS: 37 02:28:39 -17.266811 1.7116 BFGS: 38 02:28:39 -17.434233 1.7076 BFGS: 39 02:28:39 -17.597818 1.7036 BFGS: 40 02:28:41 -17.757675 1.6994 BFGS: 41 02:28:41 -17.913923 1.6951 BFGS: 42 02:28:42 -18.066688 1.6907 BFGS: 43 02:28:43 -18.216102 1.6862 BFGS: 44 02:28:43 -18.362305 1.6816 BFGS: 45 02:28:44 -18.505441 1.6769 BFGS: 46 02:28:44 -18.645655 1.6722 BFGS: 47 02:28:45 -18.783096 1.6674 BFGS: 48 02:28:45 -18.917912 1.6625 BFGS: 49 02:28:46 -19.050253 1.6575 BFGS: 50 02:28:46 -19.180265 1.6525 BFGS: 51 02:28:47 -19.308094 1.6474 BFGS: 52 02:28:48 -19.433880 1.6422 BFGS: 53 02:28:48 -19.557763 1.6370 BFGS: 54 02:28:49 -19.679875 1.6317 BFGS: 55 02:28:49 -19.800346 1.6264 BFGS: 56 02:28:50 -19.919300 1.6210 BFGS: 57 02:28:50 -20.036852 1.6156 BFGS: 58 02:28:51 -20.153116 1.6102 BFGS: 59 02:28:51 -20.268197 1.6047 BFGS: 60 02:28:52 -20.382194 1.5991 BFGS: 61 02:28:52 -20.495199 1.5935 BFGS: 62 02:28:53 -20.607299 1.5879 BFGS: 63 02:28:53 -20.718574 1.5823 BFGS: 64 02:28:54 -20.829099 1.5766 BFGS: 65 02:28:55 -20.938942 1.5710 BFGS: 66 02:28:55 -21.048164 1.5652 BFGS: 67 02:28:56 -21.156824 1.5595 BFGS: 68 02:28:57 -21.264973 1.5538 BFGS: 69 02:28:57 -21.372658 1.5480 BFGS: 70 02:28:58 -21.479921 1.5422 BFGS: 71 02:28:59 -21.586800 1.5365 BFGS: 72 02:28:59 -21.693328 1.5307 BFGS: 73 02:28:59 -21.799537 1.5249 BFGS: 74 02:29:00 -21.905452 1.5190 BFGS: 75 02:29:00 -22.011096 1.5132 BFGS: 76 02:29:01 -22.116489 1.5074 BFGS: 77 02:29:02 -22.221648 1.5016 BFGS: 78 02:29:03 -22.326589 1.4958 BFGS: 79 02:29:03 -22.431323 1.4900 BFGS: 80 02:29:04 -22.535860 1.4842 BFGS: 81 02:29:05 -22.640208 1.4784 BFGS: 82 02:29:06 -22.744373 1.4726 BFGS: 83 02:29:07 -22.848359 1.4668 BFGS: 84 02:29:08 -22.952170 1.4610 BFGS: 85 02:29:08 -23.055806 1.4552 BFGS: 86 02:29:09 -23.159269 1.4495 BFGS: 87 02:29:09 -23.262556 1.4437 BFGS: 88 02:29:10 -23.365666 1.4380 BFGS: 89 02:29:11 -23.468596 1.4323 BFGS: 90 02:29:12 -23.571342 1.4266 BFGS: 91 02:29:14 -23.673899 1.4209 BFGS: 92 02:29:15 -23.776263 1.4153 BFGS: 93 02:29:16 -23.878427 1.4096 BFGS: 94 02:29:17 -23.980385 1.4040 BFGS: 95 02:29:17 -24.082131 1.3984 BFGS: 96 02:29:18 -24.183657 1.3928 BFGS: 97 02:29:18 -24.284956 1.3873 BFGS: 98 02:29:19 -24.386020 1.3817 BFGS: 99 02:29:20 -24.486840 1.3762 BFGS: 100 02:29:20 -24.587409 1.3708 BFGS: 101 02:29:21 -24.687717 1.3653 BFGS: 102 02:29:21 -24.787756 1.3599 BFGS: 103 02:29:22 -24.887518 1.3545 BFGS: 104 02:29:23 -24.986992 1.3491 BFGS: 105 02:29:23 -25.086169 1.3438 BFGS: 106 02:29:24 -25.185040 1.3385 BFGS: 107 02:29:24 -25.283596 1.3332 BFGS: 108 02:29:25 -25.381825 1.3279 BFGS: 109 02:29:26 -25.479718 1.3227 BFGS: 110 02:29:26 -25.577266 1.3175 BFGS: 111 02:29:27 -25.674457 1.3123 BFGS: 112 02:29:27 -25.771282 1.3072 BFGS: 113 02:29:28 -25.867729 1.3020 BFGS: 114 02:29:28 -25.963790 1.2969 BFGS: 115 02:29:29 -26.059453 1.2919 BFGS: 116 02:29:30 -26.154709 1.2868 BFGS: 117 02:29:30 -26.249545 1.2818 BFGS: 118 02:29:31 -26.343954 1.2768 BFGS: 119 02:29:32 -26.437923 1.2718 BFGS: 120 02:29:32 -26.531444 1.2669 BFGS: 121 02:29:33 -26.624506 1.2620 BFGS: 122 02:29:34 -26.717099 1.2571 BFGS: 123 02:29:35 -26.809214 1.2522 BFGS: 124 02:29:36 -26.900842 1.2473 BFGS: 125 02:29:36 -26.991973 1.2425 BFGS: 126 02:29:37 -27.082598 1.2377 BFGS: 127 02:29:38 -27.172710 1.2329 BFGS: 128 02:29:38 -27.262299 1.2281 BFGS: 129 02:29:39 -27.351357 1.2233 BFGS: 130 02:29:39 -27.439878 1.2186 BFGS: 131 02:29:40 -27.527854 1.2139 BFGS: 132 02:29:40 -27.615278 1.2092 BFGS: 133 02:29:41 -27.702144 1.2045 BFGS: 134 02:29:41 -27.788446 1.1998 BFGS: 135 02:29:41 -27.874179 1.1952 BFGS: 136 02:29:42 -27.959337 1.1905 BFGS: 137 02:29:43 -28.043916 1.1859 BFGS: 138 02:29:43 -28.127913 1.1813 BFGS: 139 02:29:44 -28.211323 1.1767 BFGS: 140 02:29:44 -28.294145 1.1721 BFGS: 141 02:29:44 -28.376375 1.1675 BFGS: 142 02:29:45 -28.458012 1.1630 BFGS: 143 02:29:45 -28.539054 1.1584 BFGS: 144 02:29:45 -28.619502 1.1539 BFGS: 145 02:29:46 -28.699354 1.1494 BFGS: 146 02:29:46 -28.778611 1.1448 BFGS: 147 02:29:47 -28.857275 1.1403 BFGS: 148 02:29:47 -28.935346 1.1358 BFGS: 149 02:29:48 -29.012826 1.1313 BFGS: 150 02:29:48 -29.089719 1.1269 BFGS: 151 02:29:49 -29.166027 1.1224 BFGS: 152 02:29:50 -29.241754 1.1179 BFGS: 153 02:29:50 -29.316904 1.1135 BFGS: 154 02:29:51 -29.391481 1.1090 BFGS: 155 02:29:51 -29.465490 1.1046 BFGS: 156 02:29:52 -29.538938 1.1001 BFGS: 157 02:29:53 -29.611829 1.0957 BFGS: 158 02:29:53 -29.684171 1.0913 BFGS: 159 02:29:54 -29.755969 1.0868 BFGS: 160 02:29:55 -29.827230 1.0824 BFGS: 161 02:29:56 -29.897963 1.0780 BFGS: 162 02:29:57 -29.968174 1.0736 BFGS: 163 02:29:57 -30.037872 1.0692 BFGS: 164 02:29:58 -30.107064 1.0648 BFGS: 165 02:29:58 -30.175759 1.0604 BFGS: 166 02:29:59 -30.243966 1.0560 BFGS: 167 02:30:00 -30.311694 1.0516 BFGS: 168 02:30:00 -30.378951 1.0472 BFGS: 169 02:30:01 -30.445746 1.0428 BFGS: 170 02:30:01 -30.512089 1.0384 BFGS: 171 02:30:02 -30.577990 1.0341 BFGS: 172 02:30:03 -30.643456 1.0297 BFGS: 173 02:30:04 -30.708498 1.0253 BFGS: 174 02:30:04 -30.773125 1.0210 BFGS: 175 02:30:05 -30.837347 1.0166 BFGS: 176 02:30:05 -30.901173 1.0122 BFGS: 177 02:30:06 -30.964611 1.0079 BFGS: 178 02:30:06 -31.027672 1.0035 BFGS: 179 02:30:07 -31.090365 0.9992 BFGS: 180 02:30:08 -31.152699 0.9948 BFGS: 181 02:30:08 -31.214682 0.9905 BFGS: 182 02:30:09 -31.276324 0.9861 BFGS: 183 02:30:09 -31.337633 0.9818 BFGS: 184 02:30:10 -31.398618 0.9774 BFGS: 185 02:30:11 -31.459287 0.9731 BFGS: 186 02:30:11 -31.519648 0.9688 BFGS: 187 02:30:12 -31.579711 0.9644 BFGS: 188 02:30:13 -31.639481 0.9601 BFGS: 189 02:30:13 -31.698968 0.9558 BFGS: 190 02:30:14 -31.758179 0.9515 BFGS: 191 02:30:15 -31.817120 0.9471 BFGS: 192 02:30:15 -31.875800 0.9428 BFGS: 193 02:30:16 -31.934224 0.9385 BFGS: 194 02:30:17 -31.992400 0.9342 BFGS: 195 02:30:17 -32.050334 0.9299 BFGS: 196 02:30:18 -32.108032 0.9256 BFGS: 197 02:30:19 -32.165500 0.9213 BFGS: 198 02:30:20 -32.222744 0.9170 BFGS: 199 02:30:20 -32.279769 0.9127 BFGS: 200 02:30:20 -32.336581 0.9085 BFGS: 201 02:30:21 -32.393185 0.9042 BFGS: 202 02:30:22 -32.449586 0.8999 BFGS: 203 02:30:22 -32.505788 0.8957 BFGS: 204 02:30:23 -32.561796 0.8914 BFGS: 205 02:30:24 -32.617615 0.8871 BFGS: 206 02:30:24 -32.673247 0.8829 BFGS: 207 02:30:25 -32.728698 0.8786 BFGS: 208 02:30:25 -32.783970 0.8744 BFGS: 209 02:30:26 -32.839068 0.8702 BFGS: 210 02:30:26 -32.893994 0.8659 BFGS: 211 02:30:27 -32.948751 0.8617 BFGS: 212 02:30:28 -33.003343 0.8575 BFGS: 213 02:30:28 -33.057772 0.8533 BFGS: 214 02:30:29 -33.112041 0.8491 BFGS: 215 02:30:30 -33.166151 0.8449 BFGS: 216 02:30:30 -33.220106 0.8407 BFGS: 217 02:30:31 -33.273907 0.8365 BFGS: 218 02:30:31 -33.327556 0.8324 BFGS: 219 02:30:32 -33.381055 0.8282 BFGS: 220 02:30:32 -33.434404 0.8240 BFGS: 221 02:30:33 -33.487607 0.8199 BFGS: 222 02:30:33 -33.540663 0.8158 BFGS: 223 02:30:34 -33.593575 0.8116 BFGS: 224 02:30:34 -33.646342 0.8075 BFGS: 225 02:30:34 -33.698967 0.8034 BFGS: 226 02:30:35 -33.751448 0.7993 BFGS: 227 02:30:35 -33.803788 0.7952 BFGS: 228 02:30:36 -33.855987 0.7911 BFGS: 229 02:30:37 -33.908044 0.7870 BFGS: 230 02:30:37 -33.959960 0.7830 BFGS: 231 02:30:38 -34.011736 0.7789 BFGS: 232 02:30:39 -34.063370 0.7749 BFGS: 233 02:30:40 -34.114864 0.7709 BFGS: 234 02:30:41 -34.166216 0.7668 BFGS: 235 02:30:41 -34.217427 0.7628 BFGS: 236 02:30:42 -34.268495 0.7588 BFGS: 237 02:30:43 -34.319421 0.7549 BFGS: 238 02:30:44 -34.370204 0.7509 BFGS: 239 02:30:44 -34.420843 0.7469 BFGS: 240 02:30:45 -34.471337 0.7430 BFGS: 241 02:30:46 -34.521686 0.7391 BFGS: 242 02:30:47 -34.571888 0.7351 BFGS: 243 02:30:48 -34.621942 0.7312 BFGS: 244 02:30:49 -34.671847 0.7273 BFGS: 245 02:30:50 -34.721603 0.7235 BFGS: 246 02:30:50 -34.771206 0.7196 BFGS: 247 02:30:50 -34.820657 0.7158 BFGS: 248 02:30:50 -34.869954 0.7119 BFGS: 249 02:30:51 -34.919095 0.7081 BFGS: 250 02:30:52 -34.968078 0.7043 BFGS: 251 02:30:52 -35.016903 0.7005 BFGS: 252 02:30:53 -35.065566 0.6967 BFGS: 253 02:30:53 -35.114067 0.6930 BFGS: 254 02:30:54 -35.162403 0.6892 BFGS: 255 02:30:54 -35.210573 0.6855 BFGS: 256 02:30:55 -35.258575 0.6818 BFGS: 257 02:30:55 -35.306406 0.6781 BFGS: 258 02:30:56 -35.354065 0.6744 BFGS: 259 02:30:56 -35.401549 0.6707 BFGS: 260 02:30:57 -35.448857 0.6671 BFGS: 261 02:30:57 -35.495985 0.6635 BFGS: 262 02:30:58 -35.542933 0.6598 BFGS: 263 02:30:58 -35.589697 0.6562 BFGS: 264 02:30:58 -35.636274 0.6527 BFGS: 265 02:30:59 -35.682664 0.6491 BFGS: 266 02:31:00 -35.728863 0.6455 BFGS: 267 02:31:00 -35.774869 0.6420 BFGS: 268 02:31:01 -35.820679 0.6385 BFGS: 269 02:31:01 -35.866292 0.6350 BFGS: 270 02:31:01 -35.911703 0.6315 BFGS: 271 02:31:02 -35.956912 0.6280 BFGS: 272 02:31:02 -36.001915 0.6245 BFGS: 273 02:31:02 -36.046710 0.6211 BFGS: 274 02:31:03 -36.091294 0.6176 BFGS: 275 02:31:03 -36.135664 0.6142 BFGS: 276 02:31:04 -36.179819 0.6108 BFGS: 277 02:31:06 -36.223755 0.6074 BFGS: 278 02:31:06 -36.267469 0.6041 BFGS: 279 02:31:06 -36.310960 0.6007 BFGS: 280 02:31:07 -36.354225 0.5974 BFGS: 281 02:31:07 -36.397260 0.5941 BFGS: 282 02:31:07 -36.440064 0.5907 BFGS: 283 02:31:08 -36.482633 0.5874 BFGS: 284 02:31:08 -36.524966 0.5842 BFGS: 285 02:31:08 -36.567060 0.5809 BFGS: 286 02:31:08 -36.608911 0.5776 BFGS: 287 02:31:09 -36.650519 0.5744 BFGS: 288 02:31:09 -36.691880 0.5712 BFGS: 289 02:31:10 -36.732991 0.5680 BFGS: 290 02:31:10 -36.773851 0.5648 BFGS: 291 02:31:11 -36.814457 0.5616 BFGS: 292 02:31:11 -36.854807 0.5584 BFGS: 293 02:31:12 -36.894898 0.5553 BFGS: 294 02:31:12 -36.934728 0.5521 BFGS: 295 02:31:13 -36.974295 0.5490 BFGS: 296 02:31:13 -37.013597 0.5459 BFGS: 297 02:31:14 -37.052632 0.5428 BFGS: 298 02:31:15 -37.091398 0.5397 BFGS: 299 02:31:15 -37.129892 0.5366 BFGS: 300 02:31:15 -37.168113 0.5335 BFGS: 301 02:31:15 -37.206058 0.5304 BFGS: 302 02:31:16 -37.243727 0.5274 BFGS: 303 02:31:16 -37.281117 0.5244 BFGS: 304 02:31:17 -37.318226 0.5213 BFGS: 305 02:31:17 -37.355054 0.5183 BFGS: 306 02:31:18 -37.391598 0.5153 BFGS: 307 02:31:18 -37.427857 0.5123 BFGS: 308 02:31:19 -37.463829 0.5093 BFGS: 309 02:31:19 -37.499513 0.5064 BFGS: 310 02:31:20 -37.534909 0.5034 BFGS: 311 02:31:20 -37.570014 0.5004 BFGS: 312 02:31:21 -37.604828 0.4975 BFGS: 313 02:31:22 -37.639349 0.4946 BFGS: 314 02:31:23 -37.673577 0.4916 BFGS: 315 02:31:23 -37.707511 0.4887 BFGS: 316 02:31:24 -37.741150 0.4858 BFGS: 317 02:31:25 -37.774493 0.4829 BFGS: 318 02:31:26 -37.807539 0.4800 BFGS: 319 02:31:26 -37.840290 0.4771 BFGS: 320 02:31:26 -37.872742 0.4742 BFGS: 321 02:31:27 -37.904898 0.4714 BFGS: 322 02:31:28 -37.936755 0.4685 BFGS: 323 02:31:29 -37.968315 0.4656 BFGS: 324 02:31:29 -37.999576 0.4628 BFGS: 325 02:31:30 -38.030540 0.4599 BFGS: 326 02:31:30 -38.061205 0.4571 BFGS: 327 02:31:32 -38.091573 0.4543 BFGS: 328 02:31:33 -38.121644 0.4515 BFGS: 329 02:31:33 -38.151418 0.4486 BFGS: 330 02:31:34 -38.180895 0.4458 BFGS: 331 02:31:34 -38.210076 0.4430 BFGS: 332 02:31:35 -38.238962 0.4402 BFGS: 333 02:31:35 -38.267554 0.4374 BFGS: 334 02:31:35 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-42.093595 0.0187 BFGS: 740 02:34:59 -42.094773 0.0174 BFGS: 741 02:34:59 -42.095845 0.0160 BFGS: 742 02:35:00 -42.096812 0.0145 BFGS: 743 02:35:00 -42.097676 0.0128 BFGS: 744 02:35:01 -42.098442 0.0108 BFGS: 745 02:35:01 -42.099127 0.0095 BFGS: 746 02:35:01 -42.099773 0.0108 BFGS: 747 02:35:02 -42.100276 0.0108 BFGS: 748 02:35:02 -42.101048 0.0099 BFGS: 749 02:35:03 -42.101589 0.0087 BFGS: 750 02:35:03 -42.101969 0.0075 BFGS: 751 02:35:04 -42.102233 0.0062 BFGS: 752 02:35:05 -42.102400 0.0049 BFGS: 753 02:35:05 -42.102491 0.0049 BFGS: 754 02:35:05 -42.102535 0.0049 BFGS: 755 02:35:06 -42.102637 0.0043 BFGS: 756 02:35:06 -42.102746 0.0048 BFGS: 757 02:35:06 -42.102814 0.0053 BFGS: 758 02:35:06 -42.102833 0.0054 BFGS: 759 02:35:06 -42.102839 0.0053 BFGS: 760 02:35:06 -42.102850 0.0051 BFGS: 761 02:35:07 -42.102870 0.0049 BFGS: 762 02:35:07 -42.102896 0.0048 BFGS: 763 02:35:07 -42.102914 0.0048 BFGS: 764 02:35:07 -42.102920 0.0049 BFGS: 765 02:35:07 -42.102921 0.0050 BFGS: 766 02:35:08 -42.102923 0.0050 BFGS: 767 02:35:08 -42.102926 0.0051 BFGS: 768 02:35:08 -42.102932 0.0051 BFGS: 769 02:35:08 -42.102940 0.0050 BFGS: 770 02:35:08 -42.102948 0.0048 BFGS: 771 02:35:08 -42.102957 0.0046 BFGS: 772 02:35:09 -42.102969 0.0043 BFGS: 773 02:35:09 -42.102984 0.0041 BFGS: 774 02:35:09 -42.103000 0.0040 BFGS: 775 02:35:09 -42.103013 0.0040 BFGS: 776 02:35:10 -42.103024 0.0040 BFGS: 777 02:35:11 -42.103040 0.0040 BFGS: 778 02:35:11 -42.103068 0.0039 BFGS: 779 02:35:11 -42.103107 0.0035 BFGS: 780 02:35:11 -42.103144 0.0029 BFGS: 781 02:35:12 -42.103168 0.0024 BFGS: 782 02:35:12 -42.103189 0.0020 BFGS: 783 02:35:13 -42.103214 0.0016 BFGS: 784 02:35:13 -42.103241 0.0019 BFGS: 785 02:35:14 -42.103260 0.0022 BFGS: 786 02:35:14 -42.103272 0.0023 BFGS: 787 02:35:15 -42.103287 0.0022 BFGS: 788 02:35:15 -42.103312 0.0018 BFGS: 789 02:35:15 -42.103343 0.0013 BFGS: 790 02:35:16 -42.103365 0.0014 BFGS: 791 02:35:16 -42.103372 0.0014 BFGS: 792 02:35:17 -42.103374 0.0013 BFGS: 793 02:35:17 -42.103377 0.0011 BFGS: 794 02:35:18 -42.103383 0.0008 BFGS: 795 02:35:18 -42.103389 0.0006 BFGS: 796 02:35:18 -42.103393 0.0005 BFGS: 797 02:35:19 -42.103395 0.0004 BFGS: 798 02:35:19 -42.103395 0.0004 BFGS: 799 02:35:19 -42.103395 0.0003 BFGS: 800 02:35:19 -42.103396 0.0003 BFGS: 801 02:35:19 -42.103397 0.0003 BFGS: 802 02:35:19 -42.103398 0.0002 BFGS: 803 02:35:19 -42.103398 0.0002 BFGS: 804 02:35:19 -42.103398 0.0002 BFGS: 805 02:35:19 -42.103399 0.0002 BFGS: 806 02:35:20 -42.103399 0.0002 BFGS: 807 02:35:20 -42.103399 0.0001 BFGS: 808 02:35:20 -42.103399 0.0001 BFGS: 809 02:35:20 -42.103399 0.0001 BFGS: 810 02:35:21 -42.103399 0.0001 BFGS: 811 02:35:21 -42.103399 0.0001 BFGS: 812 02:35:21 -42.103399 0.0001 BFGS: 813 02:35:21 -42.103399 0.0001 BFGS: 814 02:35:22 -42.103399 0.0000 BFGS: 815 02:35:22 -42.103399 0.0000 BFGS: 816 02:35:22 -42.103399 0.0000 BFGS: 817 02:35:23 -42.103399 0.0000 BFGS: 818 02:35:23 -42.103399 0.0000 BFGS: 819 02:35:24 -42.103399 0.0000 BFGS: 820 02:35:24 -42.103399 0.0000 BFGS: 821 02:35:24 -42.103399 0.0000 BFGS: 822 02:35:25 -42.103399 0.0000 BFGS: 823 02:35:25 -42.103399 0.0000 BFGS: 824 02:35:25 -42.103399 0.0000 BFGS: 825 02:35:25 -42.103399 0.0000 BFGS: 826 02:35:25 -42.103399 0.0000 BFGS: 827 02:35:26 -42.103399 0.0000 BFGS: 828 02:35:26 -42.103399 0.0000 BFGS: 829 02:35:26 -42.103399 0.0000 BFGS: 830 02:35:26 -42.103399 0.0000 Minimization converged after 830 steps. Maximum force component: 5.74981214969068e-09 eV/Angstrom Maximum stress component: 4.0549584783043616e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.36913667 0.43466714 0.83398689] [0.63086333 0.56533286 0.83398689] [0.63086333 0.43466714 0.16601311] [0.36913667 0.56533286 0.16601311] [0.88086333 0.81533286 0.41601311] [0.61913667 0.68466714 0.41601311] [0.61913667 0.81533286 0.08398689] [0.88086333 0.68466714 0.08398689] [0.36913667 0.93466714 0.33398689] [0.63086333 0.06533286 0.33398689] [0.63086333 0.93466714 0.66601311] [0.36913667 0.06533286 0.66601311] [0.88086333 0.31533286 0.91601311] [0.61913667 0.18466714 0.91601311] [0.61913667 0.31533286 0.58398689] [0.88086333 0.18466714 0.58398689] [0.86913667 0.43466714 0.33398689] [0.13086333 0.56533286 0.33398689] [0.13086333 0.43466714 0.66601311] [0.86913667 0.56533286 0.66601311] [0.38086333 0.81533286 0.91601311] [0.11913667 0.68466714 0.91601311] [0.11913667 0.81533286 0.58398689] [0.38086333 0.68466714 0.58398689] [0.86913667 0.93466714 0.83398689] [0.13086333 0.06533286 0.83398689] [0.13086333 0.93466714 0.16601311] [0.86913667 0.06533286 0.16601311] [0.38086333 0.31533286 0.41601311] [0.11913667 0.18466714 0.41601311] [0.11913667 0.31533286 0.08398689] [0.38086333 0.18466714 0.08398689] [0.45560415 0.26069555 0.96192804] [0.54439585 0.73930445 0.96192804] [0.54439585 0.26069555 0.03807196] [0.45560415 0.73930445 0.03807196] [0.79439585 0.98930445 0.28807196] [0.70560415 0.51069555 0.28807196] [0.70560415 0.98930445 0.21192804] [0.79439585 0.51069555 0.21192804] [0.45560415 0.76069555 0.46192804] [0.54439585 0.23930445 0.46192804] [0.54439585 0.76069555 0.53807196] [0.45560415 0.23930445 0.53807196] [0.79439585 0.48930445 0.78807196] [0.70560415 0.01069555 0.78807196] [0.70560415 0.48930445 0.71192804] [0.79439585 0.01069555 0.71192804] [0.95560415 0.26069555 0.46192804] [0.04439585 0.73930445 0.46192804] [0.04439585 0.26069555 0.53807196] [0.95560415 0.73930445 0.53807196] [0.29439585 0.98930445 0.78807196] [0.20560415 0.51069555 0.78807196] [0.20560415 0.98930445 0.71192804] [0.29439585 0.51069555 0.71192804] [0.95560415 0.76069555 0.96192804] [0.04439585 0.23930445 0.96192804] [0.04439585 0.76069555 0.03807196] [0.95560415 0.23930445 0.03807196] [0.29439585 0.48930445 0.28807196] [0.20560415 0.01069555 0.28807196] [0.20560415 0.48930445 0.21192804] [0.29439585 0.01069555 0.21192804] [0.79330018 0.49267046 0.87749729] [0.20669982 0.50732954 0.87749729] [0.20669982 0.49267046 0.12250271] [0.79330018 0.50732954 0.12250271] [0.45669982 0.75732954 0.37250271] [0.04330018 0.74267046 0.37250271] [0.04330018 0.75732954 0.12749729] [0.45669982 0.74267046 0.12749729] [0.79330018 0.99267046 0.37749729] [0.20669982 0.00732954 0.37749729] [0.20669982 0.99267046 0.62250271] [0.79330018 0.00732954 0.62250271] [0.45669982 0.25732954 0.87250271] [0.04330018 0.24267046 0.87250271] [0.04330018 0.25732954 0.62749729] [0.45669982 0.24267046 0.62749729] [0.29330018 0.49267046 0.37749729] [0.70669982 0.50732954 0.37749729] [0.70669982 0.49267046 0.62250271] [0.29330018 0.50732954 0.62250271] [0.95669982 0.75732954 0.87250271] [0.54330018 0.74267046 0.87250271] [0.54330018 0.75732954 0.62749729] [0.95669982 0.74267046 0.62749729] [0.29330018 0.99267046 0.87749729] [0.70669982 0.00732954 0.87749729] [0.70669982 0.99267046 0.12250271] [0.29330018 0.00732954 0.12250271] [0.95669982 0.25732954 0.37250271] [0.54330018 0.24267046 0.37250271] [0.54330018 0.25732954 0.12749729] [0.95669982 0.24267046 0.12749729] [0.79535028 0.02931636 0.04586852] [0.20464972 0.97068364 0.04586852] [0.20464972 0.02931636 0.95413148] [0.79535028 0.97068364 0.95413148] [0.45464972 0.22068364 0.20413148] [0.04535028 0.27931636 0.20413148] [0.04535028 0.22068364 0.29586852] [0.45464972 0.27931636 0.29586852] [0.79535028 0.52931636 0.54586852] [0.20464972 0.47068364 0.54586852] [0.20464972 0.52931636 0.45413148] [0.79535028 0.47068364 0.45413148] [0.45464972 0.72068364 0.70413148] [0.04535028 0.77931636 0.70413148] [0.04535028 0.72068364 0.79586852] [0.45464972 0.77931636 0.79586852] [0.29535028 0.02931636 0.54586852] [0.70464972 0.97068364 0.54586852] [0.70464972 0.02931636 0.45413148] [0.29535028 0.97068364 0.45413148] [0.95464972 0.22068364 0.70413148] [0.54535028 0.27931636 0.70413148] [0.54535028 0.22068364 0.79586852] [0.95464972 0.27931636 0.79586852] [0.29535028 0.52931636 0.04586852] [0.70464972 0.47068364 0.04586852] [0.70464972 0.52931636 0.95413148] [0.29535028 0.47068364 0.95413148] [0.95464972 0.72068364 0.20413148] [0.54535028 0.77931636 0.20413148] [0.54535028 0.72068364 0.29586852] [0.95464972 0.77931636 0.29586852]] cellpar = Cell([30.476537881875878, 3.1742597111052624, 35.14465198168488]) forces = [[ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 4.06533019e-09] [-1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 -4.06533019e-09] [-1.49747945e-09 1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 -1.90484734e-10 -4.06533019e-09] [ 1.49747945e-09 1.90484734e-10 4.06533019e-09] [-1.49747945e-09 -1.90484734e-10 4.06533019e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 3.55056541e-09] [-5.74981215e-09 1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 -1.85272772e-09 3.55056541e-09] [ 5.74981215e-09 1.85272772e-09 -3.55056541e-09] [-5.74981215e-09 -1.85272772e-09 -3.55056541e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.30356875e-09 7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [ 3.30356875e-09 -7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 7.05223174e-10 -1.69037331e-09] [-3.30356875e-09 -7.05223174e-10 1.69037331e-09] [ 3.30356875e-09 7.05223174e-10 1.69037331e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09] [-3.39224288e-09 3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [ 3.39224288e-09 -3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 3.91415361e-09 -1.68207435e-09] [-3.39224288e-09 -3.91415361e-09 1.68207435e-09] [ 3.39224288e-09 3.91415361e-09 1.68207435e-09]] stress = [ 4.05495848e-11 3.94200873e-11 -5.47708655e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.3289328082660865 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.66870029 0.77167387 0.67449586] [0.58586129 0.3395873 0.05003906] [0.63819146 0.42947532 0.12059664] [0.70986836 0.34314385 0.9949365 ]] spacegroup = 70 cell = [[12.3489, 0, 0], [0, 9.6149, 0], [0, 0, 25.0129]] ========================================= Step Time Energy fmax BFGS: 0 02:35:51 143.610452 5.7459 BFGS: 1 02:35:51 110.371866 4.9163 BFGS: 2 02:35:52 82.598229 4.2003 BFGS: 3 02:35:52 59.546556 3.5606 BFGS: 4 02:35:52 40.533450 2.9853 BFGS: 5 02:35:52 25.009909 2.4639 BFGS: 6 02:35:53 12.518304 1.9869 BFGS: 7 02:35:53 2.668452 1.5456 BFGS: 8 02:35:54 -4.877434 1.1806 BFGS: 9 02:35:54 -10.414645 0.8862 BFGS: 10 02:35:55 -14.111501 0.8590 BFGS: 11 02:35:55 -16.286238 0.8484 BFGS: 12 02:35:56 -17.396880 0.8437 BFGS: 13 02:35:56 -18.001334 0.8363 BFGS: 14 02:35:56 -18.704567 0.8231 BFGS: 15 02:35:57 -19.438225 0.8075 BFGS: 16 02:35:57 -20.175054 0.7906 BFGS: 17 02:35:57 -20.881039 0.7732 BFGS: 18 02:35:57 -21.528132 0.7558 BFGS: 19 02:35:58 -22.097711 0.7388 BFGS: 20 02:35:58 -22.580667 0.7223 BFGS: 21 02:35:58 -22.976146 0.7063 BFGS: 22 02:35:58 -23.290320 0.6909 BFGS: 23 02:35:58 -23.535715 0.6758 BFGS: 24 02:35:59 -23.730673 0.6611 BFGS: 25 02:35:59 -23.897211 0.6466 BFGS: 26 02:36:00 -24.055377 0.6324 BFGS: 27 02:36:00 -24.216933 0.6189 BFGS: 28 02:36:00 -24.384211 0.6064 BFGS: 29 02:36:00 -24.553074 0.5952 BFGS: 30 02:36:01 -24.716615 0.5856 BFGS: 31 02:36:01 -24.868614 0.5775 BFGS: 32 02:36:01 -25.005993 0.5710 BFGS: 33 02:36:02 -25.129360 0.5657 BFGS: 34 02:36:02 -25.241847 0.5615 BFGS: 35 02:36:02 -25.347368 0.5580 BFGS: 36 02:36:03 -25.449346 0.5570 BFGS: 37 02:36:03 -25.550229 0.5604 BFGS: 38 02:36:03 -25.651552 0.5632 BFGS: 39 02:36:03 -25.754180 0.5654 BFGS: 40 02:36:03 -25.858547 0.5669 BFGS: 41 02:36:04 -25.964826 0.5679 BFGS: 42 02:36:04 -26.073029 0.5683 BFGS: 43 02:36:05 -26.183070 0.5681 BFGS: 44 02:36:05 -26.294797 0.5674 BFGS: 45 02:36:05 -26.408010 0.5661 BFGS: 46 02:36:06 -26.522468 0.5642 BFGS: 47 02:36:06 -26.637897 0.5619 BFGS: 48 02:36:07 -26.753989 0.5591 BFGS: 49 02:36:07 -26.870411 0.5560 BFGS: 50 02:36:07 -26.986808 0.5525 BFGS: 51 02:36:08 -27.102817 0.5487 BFGS: 52 02:36:08 -27.218081 0.5447 BFGS: 53 02:36:08 -27.332265 0.5406 BFGS: 54 02:36:09 -27.445076 0.5362 BFGS: 55 02:36:09 -27.556276 0.5319 BFGS: 56 02:36:09 -27.665697 0.5274 BFGS: 57 02:36:10 -27.773236 0.5229 BFGS: 58 02:36:10 -27.878861 0.5184 BFGS: 59 02:36:10 -27.982596 0.5140 BFGS: 60 02:36:11 -28.084511 0.5106 BFGS: 61 02:36:11 -28.184712 0.5085 BFGS: 62 02:36:12 -28.283330 0.5063 BFGS: 63 02:36:12 -28.380513 0.5041 BFGS: 64 02:36:12 -28.476413 0.5018 BFGS: 65 02:36:13 -28.571186 0.4994 BFGS: 66 02:36:13 -28.664980 0.4969 BFGS: 67 02:36:13 -28.757939 0.4944 BFGS: 68 02:36:13 -28.850192 0.4918 BFGS: 69 02:36:13 -28.941856 0.4892 BFGS: 70 02:36:14 -29.033035 0.4866 BFGS: 71 02:36:14 -29.123819 0.4839 BFGS: 72 02:36:14 -29.214282 0.4812 BFGS: 73 02:36:14 -29.304486 0.4785 BFGS: 74 02:36:14 -29.394478 0.4758 BFGS: 75 02:36:14 -29.484294 0.4730 BFGS: 76 02:36:15 -29.573958 0.4703 BFGS: 77 02:36:15 -29.663481 0.4675 BFGS: 78 02:36:15 -29.752865 0.4647 BFGS: 79 02:36:15 -29.842104 0.4619 BFGS: 80 02:36:16 -29.931180 0.4592 BFGS: 81 02:36:16 -30.020070 0.4564 BFGS: 82 02:36:16 -30.108741 0.4536 BFGS: 83 02:36:16 -30.197156 0.4508 BFGS: 84 02:36:17 -30.285270 0.4481 BFGS: 85 02:36:17 -30.373033 0.4453 BFGS: 86 02:36:17 -30.460391 0.4425 BFGS: 87 02:36:18 -30.547287 0.4396 BFGS: 88 02:36:18 -30.633657 0.4368 BFGS: 89 02:36:19 -30.719438 0.4340 BFGS: 90 02:36:19 -30.804563 0.4311 BFGS: 91 02:36:19 -30.888963 0.4282 BFGS: 92 02:36:20 -30.972568 0.4252 BFGS: 93 02:36:20 -31.055308 0.4223 BFGS: 94 02:36:21 -31.137110 0.4193 BFGS: 95 02:36:21 -31.217905 0.4162 BFGS: 96 02:36:21 -31.297619 0.4131 BFGS: 97 02:36:21 -31.376184 0.4099 BFGS: 98 02:36:21 -31.453530 0.4067 BFGS: 99 02:36:22 -31.529588 0.4034 BFGS: 100 02:36:22 -31.604292 0.4001 BFGS: 101 02:36:22 -31.677578 0.3966 BFGS: 102 02:36:23 -31.749383 0.3931 BFGS: 103 02:36:23 -31.819648 0.3896 BFGS: 104 02:36:24 -31.888316 0.3859 BFGS: 105 02:36:24 -31.955336 0.3821 BFGS: 106 02:36:25 -32.020659 0.3783 BFGS: 107 02:36:25 -32.084241 0.3744 BFGS: 108 02:36:25 -32.146046 0.3704 BFGS: 109 02:36:26 -32.206041 0.3664 BFGS: 110 02:36:26 -32.264201 0.3622 BFGS: 111 02:36:27 -32.320511 0.3580 BFGS: 112 02:36:27 -32.374962 0.3538 BFGS: 113 02:36:28 -32.427557 0.3495 BFGS: 114 02:36:28 -32.478309 0.3451 BFGS: 115 02:36:28 -32.527242 0.3407 BFGS: 116 02:36:29 -32.574394 0.3363 BFGS: 117 02:36:29 -32.619818 0.3318 BFGS: 118 02:36:29 -32.663580 0.3274 BFGS: 119 02:36:30 -32.705764 0.3229 BFGS: 120 02:36:30 -32.746471 0.3185 BFGS: 121 02:36:30 -32.785814 0.3141 BFGS: 122 02:36:30 -32.823926 0.3097 BFGS: 123 02:36:31 -32.860948 0.3053 BFGS: 124 02:36:31 -32.897031 0.3010 BFGS: 125 02:36:32 -32.932329 0.2968 BFGS: 126 02:36:32 -32.966990 0.2926 BFGS: 127 02:36:33 -33.001150 0.2886 BFGS: 128 02:36:33 -33.034925 0.2846 BFGS: 129 02:36:34 -33.068401 0.2807 BFGS: 130 02:36:34 -33.101633 0.2769 BFGS: 131 02:36:34 -33.134641 0.2733 BFGS: 132 02:36:34 -33.167409 0.2698 BFGS: 133 02:36:35 -33.199895 0.2665 BFGS: 134 02:36:36 -33.232033 0.2633 BFGS: 135 02:36:36 -33.263743 0.2602 BFGS: 136 02:36:37 -33.294943 0.2573 BFGS: 137 02:36:37 -33.325555 0.2546 BFGS: 138 02:36:38 -33.355513 0.2520 BFGS: 139 02:36:39 -33.384768 0.2496 BFGS: 140 02:36:39 -33.413289 0.2473 BFGS: 141 02:36:40 -33.441062 0.2451 BFGS: 142 02:36:40 -33.468091 0.2430 BFGS: 143 02:36:40 -33.494392 0.2411 BFGS: 144 02:36:41 -33.519991 0.2392 BFGS: 145 02:36:41 -33.544920 0.2374 BFGS: 146 02:36:42 -33.569214 0.2357 BFGS: 147 02:36:43 -33.592912 0.2340 BFGS: 148 02:36:44 -33.616049 0.2324 BFGS: 149 02:36:44 -33.638660 0.2308 BFGS: 150 02:36:44 -33.660776 0.2293 BFGS: 151 02:36:44 -33.682426 0.2277 BFGS: 152 02:36:45 -33.703637 0.2263 BFGS: 153 02:36:45 -33.724429 0.2248 BFGS: 154 02:36:46 -33.744824 0.2233 BFGS: 155 02:36:47 -33.764836 0.2219 BFGS: 156 02:36:47 -33.784481 0.2205 BFGS: 157 02:36:48 -33.803769 0.2191 BFGS: 158 02:36:48 -33.822712 0.2176 BFGS: 159 02:36:49 -33.841317 0.2162 BFGS: 160 02:36:49 -33.859591 0.2148 BFGS: 161 02:36:49 -33.877541 0.2134 BFGS: 162 02:36:50 -33.895171 0.2120 BFGS: 163 02:36:50 -33.912487 0.2106 BFGS: 164 02:36:50 -33.929491 0.2092 BFGS: 165 02:36:51 -33.946189 0.2077 BFGS: 166 02:36:51 -33.962584 0.2063 BFGS: 167 02:36:52 -33.978680 0.2049 BFGS: 168 02:36:52 -33.994481 0.2035 BFGS: 169 02:36:53 -34.009991 0.2021 BFGS: 170 02:36:53 -34.025216 0.2007 BFGS: 171 02:36:53 -34.040159 0.1992 BFGS: 172 02:36:54 -34.054827 0.1978 BFGS: 173 02:36:54 -34.069224 0.1964 BFGS: 174 02:36:55 -34.083357 0.1950 BFGS: 175 02:36:55 -34.097232 0.1936 BFGS: 176 02:36:55 -34.110856 0.1922 BFGS: 177 02:36:56 -34.124236 0.1908 BFGS: 178 02:36:56 -34.137379 0.1894 BFGS: 179 02:36:56 -34.150293 0.1881 BFGS: 180 02:36:57 -34.162986 0.1867 BFGS: 181 02:36:57 -34.175466 0.1854 BFGS: 182 02:36:58 -34.187741 0.1840 BFGS: 183 02:36:58 -34.199821 0.1827 BFGS: 184 02:36:59 -34.211712 0.1814 BFGS: 185 02:36:59 -34.223426 0.1801 BFGS: 186 02:36:59 -34.234969 0.1788 BFGS: 187 02:37:00 -34.246352 0.1775 BFGS: 188 02:37:00 -34.257583 0.1762 BFGS: 189 02:37:01 -34.268671 0.1749 BFGS: 190 02:37:01 -34.279625 0.1736 BFGS: 191 02:37:01 -34.290454 0.1724 BFGS: 192 02:37:01 -34.301166 0.1711 BFGS: 193 02:37:01 -34.311769 0.1699 BFGS: 194 02:37:02 -34.322272 0.1686 BFGS: 195 02:37:02 -34.332682 0.1674 BFGS: 196 02:37:02 -34.343007 0.1661 BFGS: 197 02:37:03 -34.353254 0.1648 BFGS: 198 02:37:03 -34.363430 0.1636 BFGS: 199 02:37:04 -34.373540 0.1623 BFGS: 200 02:37:04 -34.383592 0.1610 BFGS: 201 02:37:05 -34.393590 0.1596 BFGS: 202 02:37:05 -34.403540 0.1583 BFGS: 203 02:37:05 -34.413447 0.1569 BFGS: 204 02:37:06 -34.423314 0.1555 BFGS: 205 02:37:06 -34.433145 0.1541 BFGS: 206 02:37:07 -34.442945 0.1526 BFGS: 207 02:37:07 -34.452716 0.1511 BFGS: 208 02:37:07 -34.462460 0.1496 BFGS: 209 02:37:08 -34.472180 0.1480 BFGS: 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0.0591 BFGS: 1361 02:44:36 -50.612782 0.0584 BFGS: 1362 02:44:36 -50.616494 0.0576 BFGS: 1363 02:44:37 -50.620149 0.0568 BFGS: 1364 02:44:37 -50.623745 0.0561 BFGS: 1365 02:44:37 -50.627284 0.0553 BFGS: 1366 02:44:37 -50.630766 0.0545 BFGS: 1367 02:44:37 -50.634190 0.0538 BFGS: 1368 02:44:38 -50.637557 0.0530 BFGS: 1369 02:44:38 -50.640867 0.0522 BFGS: 1370 02:44:38 -50.644120 0.0515 BFGS: 1371 02:44:39 -50.647316 0.0507 BFGS: 1372 02:44:39 -50.650457 0.0500 BFGS: 1373 02:44:39 -50.653541 0.0492 BFGS: 1374 02:44:40 -50.656569 0.0484 BFGS: 1375 02:44:40 -50.659541 0.0477 BFGS: 1376 02:44:40 -50.662458 0.0469 BFGS: 1377 02:44:41 -50.665320 0.0462 BFGS: 1378 02:44:41 -50.668126 0.0454 BFGS: 1379 02:44:41 -50.670877 0.0447 BFGS: 1380 02:44:42 -50.673574 0.0439 BFGS: 1381 02:44:42 -50.676217 0.0432 BFGS: 1382 02:44:43 -50.678805 0.0424 BFGS: 1383 02:44:43 -50.681340 0.0417 BFGS: 1384 02:44:43 -50.683820 0.0409 BFGS: 1385 02:44:44 -50.686248 0.0402 BFGS: 1386 02:44:44 -50.688622 0.0394 BFGS: 1387 02:44:45 -50.690944 0.0387 BFGS: 1388 02:44:45 -50.693213 0.0380 BFGS: 1389 02:44:46 -50.695429 0.0372 BFGS: 1390 02:44:46 -50.697594 0.0365 BFGS: 1391 02:44:46 -50.699707 0.0358 BFGS: 1392 02:44:46 -50.701769 0.0350 BFGS: 1393 02:44:47 -50.703779 0.0343 BFGS: 1394 02:44:47 -50.705739 0.0336 BFGS: 1395 02:44:47 -50.707648 0.0328 BFGS: 1396 02:44:47 -50.709507 0.0321 BFGS: 1397 02:44:48 -50.711316 0.0314 BFGS: 1398 02:44:48 -50.713076 0.0307 BFGS: 1399 02:44:48 -50.714786 0.0300 BFGS: 1400 02:44:49 -50.716448 0.0292 BFGS: 1401 02:44:49 -50.718061 0.0285 BFGS: 1402 02:44:49 -50.719626 0.0278 BFGS: 1403 02:44:50 -50.721143 0.0271 BFGS: 1404 02:44:50 -50.722613 0.0264 BFGS: 1405 02:44:50 -50.724036 0.0257 BFGS: 1406 02:44:51 -50.725411 0.0250 BFGS: 1407 02:44:51 -50.726741 0.0243 BFGS: 1408 02:44:51 -50.728024 0.0236 BFGS: 1409 02:44:52 -50.729262 0.0229 BFGS: 1410 02:44:52 -50.730455 0.0222 BFGS: 1411 02:44:52 -50.731603 0.0215 BFGS: 1412 02:44:53 -50.732706 0.0208 BFGS: 1413 02:44:53 -50.733766 0.0201 BFGS: 1414 02:44:53 -50.734781 0.0194 BFGS: 1415 02:44:54 -50.735754 0.0187 BFGS: 1416 02:44:54 -50.736684 0.0181 BFGS: 1417 02:44:55 -50.737572 0.0174 BFGS: 1418 02:44:56 -50.738417 0.0167 BFGS: 1419 02:44:56 -50.739221 0.0160 BFGS: 1420 02:44:56 -50.739984 0.0153 BFGS: 1421 02:44:57 -50.740707 0.0147 BFGS: 1422 02:44:57 -50.741390 0.0140 BFGS: 1423 02:44:58 -50.742033 0.0133 BFGS: 1424 02:44:58 -50.742636 0.0127 BFGS: 1425 02:44:58 -50.743202 0.0120 BFGS: 1426 02:44:58 -50.743729 0.0113 BFGS: 1427 02:44:58 -50.744218 0.0107 BFGS: 1428 02:44:58 -50.744671 0.0100 BFGS: 1429 02:44:58 -50.745087 0.0094 BFGS: 1430 02:44:59 -50.745467 0.0087 BFGS: 1431 02:44:59 -50.745812 0.0081 BFGS: 1432 02:44:59 -50.746122 0.0074 BFGS: 1433 02:45:00 -50.746398 0.0068 BFGS: 1434 02:45:00 -50.746641 0.0061 BFGS: 1435 02:45:00 -50.746852 0.0055 BFGS: 1436 02:45:00 -50.747031 0.0048 BFGS: 1437 02:45:01 -50.747179 0.0047 BFGS: 1438 02:45:01 -50.747298 0.0047 BFGS: 1439 02:45:01 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0.0000 BFGS: 1466 02:45:12 -50.747732 0.0000 BFGS: 1467 02:45:12 -50.747732 0.0000 BFGS: 1468 02:45:13 -50.747732 0.0000 BFGS: 1469 02:45:13 -50.747732 0.0000 BFGS: 1470 02:45:13 -50.747732 0.0000 BFGS: 1471 02:45:14 -50.747732 0.0000 BFGS: 1472 02:45:14 -50.747732 0.0000 BFGS: 1473 02:45:15 -50.747732 0.0000 BFGS: 1474 02:45:16 -50.747732 0.0000 BFGS: 1475 02:45:16 -50.747732 0.0000 BFGS: 1476 02:45:17 -50.747732 0.0000 BFGS: 1477 02:45:17 -50.747732 0.0000 BFGS: 1478 02:45:17 -50.747732 0.0000 BFGS: 1479 02:45:18 -50.747732 0.0000 BFGS: 1480 02:45:18 -50.747732 0.0000 BFGS: 1481 02:45:18 -50.747732 0.0000 BFGS: 1482 02:45:19 -50.747732 0.0000 BFGS: 1483 02:45:19 -50.747732 0.0000 BFGS: 1484 02:45:20 -50.747732 0.0000 BFGS: 1485 02:45:20 -50.747732 0.0000 BFGS: 1486 02:45:21 -50.747732 0.0000 BFGS: 1487 02:45:21 -50.747732 0.0000 BFGS: 1488 02:45:22 -50.747732 0.0000 Minimization converged after 1488 steps. Maximum force component: 3.2888696323432362e-09 eV/Angstrom Maximum stress component: 1.2527105020716847e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.5625 0.625 0.6875] [0.4375 0.375 0.6875] [0.4375 0.625 0.3125] [0.5625 0.375 0.3125] [0.6875 0.625 0.5625] [0.8125 0.875 0.5625] [0.8125 0.625 0.9375] [0.6875 0.875 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-2.64714521e-09] [-1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 2.64714521e-09] [-1.62972513e-09 -1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 1.04973560e-09 2.64714521e-09] [ 1.62972513e-09 -1.04973560e-09 -2.64714521e-09] [-1.62972513e-09 1.04973560e-09 -2.64714521e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 2.43047919e-09] [-6.66716075e-10 1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 -1.82180678e-09 2.43047919e-09] [ 6.66716075e-10 1.82180678e-09 -2.43047919e-09] [-6.66716075e-10 -1.82180678e-09 -2.43047919e-09] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 4.01309284e-10] [ 5.71467449e-10 9.83257416e-10 4.01309284e-10] [-5.71467449e-10 -9.83257416e-10 4.01309284e-10] [-5.71467449e-10 9.83257416e-10 -4.01309284e-10] [ 5.71467449e-10 -9.83257416e-10 -4.01309284e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10] [-3.28886963e-09 4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [ 3.28886963e-09 -4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 4.94533189e-10 -5.08924830e-10] [-3.28886963e-09 -4.94533189e-10 5.08924830e-10] [ 3.28886963e-09 4.94533189e-10 5.08924830e-10]] stress = [-7.78498920e-11 -6.75373097e-11 -1.25271050e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.3964666530905479 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.67106319 0.77155074 0.6736802 ] [0.59023001 0.34045574 0.05119683] [0.64057497 0.42432695 0.12110122] [0.7128002 0.34092385 0.9980938 ]] spacegroup = 70 cell = [[12.7236, 0, 0], [0, 10.0152, 0], [0, 0, 25.4018]] ========================================= Step Time Energy fmax BFGS: 0 02:45:56 149.434540 5.6329 BFGS: 1 02:45:56 116.309497 4.8110 BFGS: 2 02:45:57 88.107397 4.1128 BFGS: 3 02:45:57 64.498476 3.5131 BFGS: 4 02:45:57 44.860491 2.9805 BFGS: 5 02:45:58 28.675593 2.5042 BFGS: 6 02:45:58 15.505425 2.0753 BFGS: 7 02:45:59 4.971523 1.6864 BFGS: 8 02:45:59 -3.260889 1.3313 BFGS: 9 02:45:59 -9.495599 1.0045 BFGS: 10 02:46:00 -14.015105 0.7562 BFGS: 11 02:46:00 -17.089180 0.6557 BFGS: 12 02:46:00 -18.959006 0.6455 BFGS: 13 02:46:00 -19.972979 0.6883 BFGS: 14 02:46:01 -20.540971 0.6403 BFGS: 15 02:46:01 -21.277383 0.6322 BFGS: 16 02:46:01 -22.026317 0.6268 BFGS: 17 02:46:02 -22.769745 0.6213 BFGS: 18 02:46:02 -23.464079 0.6149 BFGS: 19 02:46:02 -24.077612 0.6067 BFGS: 20 02:46:03 -24.604514 0.5965 BFGS: 21 02:46:03 -25.057098 0.5977 BFGS: 22 02:46:04 -25.452461 0.5937 BFGS: 23 02:46:04 -25.806070 0.5638 BFGS: 24 02:46:04 -26.131516 0.5358 BFGS: 25 02:46:04 -26.442048 0.5162 BFGS: 26 02:46:04 -26.750840 0.4949 BFGS: 27 02:46:05 -27.067814 0.4725 BFGS: 28 02:46:05 -27.391664 0.4499 BFGS: 29 02:46:05 -27.699556 0.4287 BFGS: 30 02:46:06 -27.949305 0.4109 BFGS: 31 02:46:06 -28.118342 0.3977 BFGS: 32 02:46:07 -28.241716 0.3901 BFGS: 33 02:46:07 -28.405926 0.3835 BFGS: 34 02:46:08 -28.589725 0.3784 BFGS: 35 02:46:08 -28.782928 0.3746 BFGS: 36 02:46:08 -28.971120 0.3720 BFGS: 37 02:46:09 -29.138215 0.3705 BFGS: 38 02:46:09 -29.269092 0.3701 BFGS: 39 02:46:09 -29.357520 0.3702 BFGS: 40 02:46:10 -29.416344 0.3696 BFGS: 41 02:46:10 -29.492237 0.3671 BFGS: 42 02:46:10 -29.575789 0.3634 BFGS: 43 02:46:11 -29.663266 0.3593 BFGS: 44 02:46:11 -29.749092 0.3553 BFGS: 45 02:46:11 -29.828109 0.3517 BFGS: 46 02:46:11 -29.896501 0.3485 BFGS: 47 02:46:12 -29.952721 0.3455 BFGS: 48 02:46:12 -29.998038 0.3425 BFGS: 49 02:46:13 -30.036178 0.3392 BFGS: 50 02:46:13 -30.071763 0.3353 BFGS: 51 02:46:13 -30.108290 0.3309 BFGS: 52 02:46:14 -30.147446 0.3260 BFGS: 53 02:46:15 -30.189694 0.3207 BFGS: 54 02:46:15 -30.234959 0.3151 BFGS: 55 02:46:15 -30.282993 0.3094 BFGS: 56 02:46:16 -30.333517 0.3035 BFGS: 57 02:46:16 -30.386274 0.2976 BFGS: 58 02:46:16 -30.441039 0.2968 BFGS: 59 02:46:16 -30.497615 0.2970 BFGS: 60 02:46:17 -30.555828 0.2972 BFGS: 61 02:46:17 -30.615525 0.2974 BFGS: 62 02:46:17 -30.676562 0.2976 BFGS: 63 02:46:17 -30.738806 0.2977 BFGS: 64 02:46:18 -30.802130 0.2978 BFGS: 65 02:46:18 -30.866414 0.2978 BFGS: 66 02:46:18 -30.931548 0.2977 BFGS: 67 02:46:18 -30.997428 0.2976 BFGS: 68 02:46:19 -31.063960 0.2973 BFGS: 69 02:46:19 -31.131061 0.2969 BFGS: 70 02:46:20 -31.198662 0.2964 BFGS: 71 02:46:20 -31.266703 0.2958 BFGS: 72 02:46:21 -31.335140 0.2950 BFGS: 73 02:46:21 -31.403936 0.2942 BFGS: 74 02:46:22 -31.473068 0.2932 BFGS: 75 02:46:22 -31.542521 0.2921 BFGS: 76 02:46:23 -31.612288 0.2909 BFGS: 77 02:46:23 -31.682369 0.2896 BFGS: 78 02:46:24 -31.752768 0.2881 BFGS: 79 02:46:24 -31.823492 0.2865 BFGS: 80 02:46:25 -31.894554 0.2849 BFGS: 81 02:46:25 -31.965965 0.2831 BFGS: 82 02:46:26 -32.037736 0.2811 BFGS: 83 02:46:26 -32.109879 0.2790 BFGS: 84 02:46:26 -32.182404 0.2768 BFGS: 85 02:46:26 -32.255319 0.2744 BFGS: 86 02:46:27 -32.328628 0.2718 BFGS: 87 02:46:28 -32.402333 0.2691 BFGS: 88 02:46:28 -32.476433 0.2661 BFGS: 89 02:46:28 -32.550923 0.2629 BFGS: 90 02:46:29 -32.625793 0.2594 BFGS: 91 02:46:29 -32.701025 0.2557 BFGS: 92 02:46:29 -32.776600 0.2516 BFGS: 93 02:46:30 -32.852483 0.2472 BFGS: 94 02:46:30 -32.928630 0.2425 BFGS: 95 02:46:30 -33.004978 0.2373 BFGS: 96 02:46:31 -33.080609 0.2319 BFGS: 97 02:46:31 -33.155218 0.2262 BFGS: 98 02:46:32 -33.228660 0.2201 BFGS: 99 02:46:32 -33.300745 0.2139 BFGS: 100 02:46:32 -33.371232 0.2074 BFGS: 101 02:46:33 -33.439829 0.2008 BFGS: 102 02:46:33 -33.506212 0.1941 BFGS: 103 02:46:33 -33.570107 0.1872 BFGS: 104 02:46:34 -33.631461 0.1804 BFGS: 105 02:46:34 -33.690717 0.1747 BFGS: 106 02:46:34 -33.749100 0.1814 BFGS: 107 02:46:34 -33.808674 0.1852 BFGS: 108 02:46:35 -33.871926 0.1851 BFGS: 109 02:46:35 -33.939100 0.1802 BFGS: 110 02:46:35 -34.009700 0.1696 BFGS: 111 02:46:35 -34.081157 0.1530 BFGS: 112 02:46:36 -34.147921 0.1318 BFGS: 113 02:46:36 -34.203560 0.1156 BFGS: 114 02:46:36 -34.239784 0.1130 BFGS: 115 02:46:36 -34.282303 0.1110 BFGS: 116 02:46:37 -34.331113 0.1084 BFGS: 117 02:46:37 -34.367663 0.1019 BFGS: 118 02:46:37 -34.392599 0.0945 BFGS: 119 02:46:37 -34.412028 0.0878 BFGS: 120 02:46:38 -34.428058 0.0812 BFGS: 121 02:46:38 -34.441849 0.0747 BFGS: 122 02:46:39 -34.454392 0.0705 BFGS: 123 02:46:40 -34.466728 0.0699 BFGS: 124 02:46:40 -34.479951 0.0690 BFGS: 125 02:46:41 -34.495002 0.0675 BFGS: 126 02:46:41 -34.512726 0.0649 BFGS: 127 02:46:41 -34.525581 0.0619 BFGS: 128 02:46:42 -34.532289 0.0613 BFGS: 129 02:46:42 -34.535750 0.0661 BFGS: 130 02:46:43 -34.538409 0.0684 BFGS: 131 02:46:43 -34.543925 0.0704 BFGS: 132 02:46:43 -34.555120 0.0702 BFGS: 133 02:46:43 -34.566812 0.0674 BFGS: 134 02:46:43 -34.577152 0.0639 BFGS: 135 02:46:44 -34.586725 0.0600 BFGS: 136 02:46:44 -34.595516 0.0560 BFGS: 137 02:46:44 -34.603475 0.0520 BFGS: 138 02:46:45 -34.610615 0.0520 BFGS: 139 02:46:45 -34.617009 0.0521 BFGS: 140 02:46:46 -34.622770 0.0523 BFGS: 141 02:46:46 -34.628025 0.0525 BFGS: 142 02:46:47 -34.632897 0.0528 BFGS: 143 02:46:47 -34.637497 0.0532 BFGS: 144 02:46:47 -34.641916 0.0535 BFGS: 145 02:46:47 -34.646227 0.0539 BFGS: 146 02:46:47 -34.650481 0.0543 BFGS: 147 02:46:48 -34.654718 0.0546 BFGS: 148 02:46:48 -34.658961 0.0550 BFGS: 149 02:46:49 -34.663223 0.0552 BFGS: 150 02:46:49 -34.667508 0.0555 BFGS: 151 02:46:50 -34.671815 0.0556 BFGS: 152 02:46:50 -34.676137 0.0557 BFGS: 153 02:46:51 -34.680463 0.0557 BFGS: 154 02:46:51 -34.684784 0.0555 BFGS: 155 02:46:52 -34.689088 0.0553 BFGS: 156 02:46:52 -34.693363 0.0549 BFGS: 157 02:46:53 -34.697597 0.0558 BFGS: 158 02:46:53 -34.701779 0.0583 BFGS: 159 02:46:53 -34.705899 0.0608 BFGS: 160 02:46:53 -34.709951 0.0634 BFGS: 161 02:46:54 -34.713929 0.0661 BFGS: 162 02:46:54 -34.717832 0.0688 BFGS: 163 02:46:54 -34.721662 0.0717 BFGS: 164 02:46:54 -34.725422 0.0746 BFGS: 165 02:46:55 -34.729120 0.0775 BFGS: 166 02:46:55 -34.732762 0.0805 BFGS: 167 02:46:56 -34.736357 0.0836 BFGS: 168 02:46:56 -34.739913 0.0867 BFGS: 169 02:46:57 -34.743437 0.0898 BFGS: 170 02:46:57 -34.746935 0.0930 BFGS: 171 02:46:58 -34.750412 0.0961 BFGS: 172 02:46:58 -34.753871 0.0993 BFGS: 173 02:46:58 -34.757320 0.1025 BFGS: 174 02:46:58 -34.760783 0.1056 BFGS: 175 02:46:59 -34.764370 0.1088 BFGS: 176 02:46:59 -34.768161 0.1119 BFGS: 177 02:46:59 -34.772224 0.1151 BFGS: 178 02:46:59 -34.776614 0.1182 BFGS: 179 02:47:00 -34.781378 0.1213 BFGS: 180 02:47:00 -34.786562 0.1244 BFGS: 181 02:47:00 -34.792211 0.1274 BFGS: 182 02:47:00 -34.798369 0.1304 BFGS: 183 02:47:01 -34.805082 0.1333 BFGS: 184 02:47:01 -34.812397 0.1361 BFGS: 185 02:47:02 -34.820362 0.1389 BFGS: 186 02:47:02 -34.829028 0.1416 BFGS: 187 02:47:03 -34.838444 0.1442 BFGS: 188 02:47:03 -34.848666 0.1468 BFGS: 189 02:47:03 -34.859746 0.1492 BFGS: 190 02:47:04 -34.871739 0.1516 BFGS: 191 02:47:04 -34.884702 0.1539 BFGS: 192 02:47:05 -34.898688 0.1561 BFGS: 193 02:47:05 -34.913750 0.1582 BFGS: 194 02:47:05 -34.929939 0.1602 BFGS: 195 02:47:06 -34.947301 0.1622 BFGS: 196 02:47:06 -34.965874 0.1641 BFGS: 197 02:47:06 -34.985689 0.1660 BFGS: 198 02:47:07 -35.006766 0.1678 BFGS: 199 02:47:07 -35.029113 0.1695 BFGS: 200 02:47:07 -35.052722 0.1713 BFGS: 201 02:47:07 -35.077573 0.1731 BFGS: 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985 02:51:41 -49.218292 0.2161 BFGS: 986 02:51:42 -49.224297 0.2143 BFGS: 987 02:51:42 -49.230335 0.2125 BFGS: 988 02:51:43 -49.236423 0.2108 BFGS: 989 02:51:43 -49.242576 0.2090 BFGS: 990 02:51:43 -49.248812 0.2071 BFGS: 991 02:51:44 -49.255149 0.2053 BFGS: 992 02:51:44 -49.261607 0.2035 BFGS: 993 02:51:44 -49.268208 0.2016 BFGS: 994 02:51:44 -49.274975 0.1997 BFGS: 995 02:51:45 -49.281933 0.1979 BFGS: 996 02:51:45 -49.289109 0.1959 BFGS: 997 02:51:45 -49.296535 0.1940 BFGS: 998 02:51:45 -49.304244 0.1920 BFGS: 999 02:51:46 -49.312272 0.1900 BFGS: 1000 02:51:46 -49.320663 0.1880 BFGS: 1001 02:51:46 -49.329241 0.1859 BFGS: 1002 02:51:46 -49.337595 0.1840 BFGS: 1003 02:51:46 -49.345776 0.1822 BFGS: 1004 02:51:47 -49.353827 0.1805 BFGS: 1005 02:51:47 -49.361782 0.1789 BFGS: 1006 02:51:47 -49.369671 0.1773 BFGS: 1007 02:51:47 -49.377516 0.1759 BFGS: 1008 02:51:48 -49.385336 0.1745 BFGS: 1009 02:51:48 -49.393145 0.1732 BFGS: 1010 02:51:48 -49.400956 0.1720 BFGS: 1011 02:51:48 -49.408778 0.1709 BFGS: 1012 02:51:48 -49.416617 0.1698 BFGS: 1013 02:51:49 -49.424478 0.1687 BFGS: 1014 02:51:49 -49.432364 0.1677 BFGS: 1015 02:51:49 -49.440279 0.1668 BFGS: 1016 02:51:49 -49.448223 0.1659 BFGS: 1017 02:51:50 -49.456195 0.1650 BFGS: 1018 02:51:50 -49.464197 0.1642 BFGS: 1019 02:51:51 -49.472226 0.1635 BFGS: 1020 02:51:51 -49.480282 0.1628 BFGS: 1021 02:51:52 -49.488362 0.1621 BFGS: 1022 02:51:52 -49.496465 0.1614 BFGS: 1023 02:51:53 -49.504587 0.1608 BFGS: 1024 02:51:53 -49.512727 0.1602 BFGS: 1025 02:51:54 -49.520881 0.1596 BFGS: 1026 02:51:54 -49.529047 0.1591 BFGS: 1027 02:51:55 -49.537222 0.1586 BFGS: 1028 02:51:55 -49.545402 0.1581 BFGS: 1029 02:51:56 -49.553585 0.1576 BFGS: 1030 02:51:56 -49.561769 0.1572 BFGS: 1031 02:51:57 -49.569949 0.1568 BFGS: 1032 02:51:57 -49.578124 0.1564 BFGS: 1033 02:51:57 -49.586290 0.1560 BFGS: 1034 02:51:58 -49.594447 0.1557 BFGS: 1035 02:51:58 -49.602590 0.1553 BFGS: 1036 02:51:58 -49.610718 0.1550 BFGS: 1037 02:51:59 -49.618829 0.1547 BFGS: 1038 02:51:59 -49.626922 0.1544 BFGS: 1039 02:52:00 -49.634994 0.1541 BFGS: 1040 02:52:00 -49.643045 0.1538 BFGS: 1041 02:52:01 -49.651074 0.1535 BFGS: 1042 02:52:02 -49.659079 0.1533 BFGS: 1043 02:52:02 -49.667060 0.1530 BFGS: 1044 02:52:03 -49.675018 0.1528 BFGS: 1045 02:52:03 -49.682951 0.1525 BFGS: 1046 02:52:04 -49.690859 0.1523 BFGS: 1047 02:52:04 -49.698745 0.1521 BFGS: 1048 02:52:05 -49.706607 0.1519 BFGS: 1049 02:52:05 -49.714447 0.1517 BFGS: 1050 02:52:05 -49.722266 0.1514 BFGS: 1051 02:52:05 -49.730065 0.1512 BFGS: 1052 02:52:06 -49.737847 0.1510 BFGS: 1053 02:52:06 -49.745612 0.1508 BFGS: 1054 02:52:07 -49.753363 0.1506 BFGS: 1055 02:52:07 -49.761101 0.1504 BFGS: 1056 02:52:08 -49.768829 0.1502 BFGS: 1057 02:52:08 -49.776550 0.1500 BFGS: 1058 02:52:09 -49.784266 0.1498 BFGS: 1059 02:52:09 -49.791979 0.1496 BFGS: 1060 02:52:10 -49.799693 0.1493 BFGS: 1061 02:52:10 -49.807410 0.1491 BFGS: 1062 02:52:10 -49.815133 0.1489 BFGS: 1063 02:52:11 -49.822865 0.1486 BFGS: 1064 02:52:11 -49.830609 0.1484 BFGS: 1065 02:52:12 -49.838364 0.1481 BFGS: 1066 02:52:12 -49.846050 0.1479 BFGS: 1067 02:52:12 -49.853672 0.1476 BFGS: 1068 02:52:12 -49.861237 0.1474 BFGS: 1069 02:52:12 -49.868748 0.1471 BFGS: 1070 02:52:12 -49.876210 0.1468 BFGS: 1071 02:52:12 -49.883627 0.1465 BFGS: 1072 02:52:12 -49.891004 0.1462 BFGS: 1073 02:52:13 -49.898344 0.1459 BFGS: 1074 02:52:13 -49.905650 0.1456 BFGS: 1075 02:52:13 -49.912927 0.1453 BFGS: 1076 02:52:13 -49.920176 0.1450 BFGS: 1077 02:52:13 -49.927401 0.1446 BFGS: 1078 02:52:13 -49.934604 0.1443 BFGS: 1079 02:52:14 -49.941788 0.1439 BFGS: 1080 02:52:14 -49.948954 0.1436 BFGS: 1081 02:52:14 -49.956105 0.1432 BFGS: 1082 02:52:14 -49.963242 0.1428 BFGS: 1083 02:52:14 -49.970367 0.1424 BFGS: 1084 02:52:15 -49.977482 0.1420 BFGS: 1085 02:52:15 -49.984587 0.1416 BFGS: 1086 02:52:15 -49.991683 0.1412 BFGS: 1087 02:52:15 -49.998772 0.1408 BFGS: 1088 02:52:16 -50.005854 0.1403 BFGS: 1089 02:52:16 -50.012931 0.1399 BFGS: 1090 02:52:16 -50.020001 0.1394 BFGS: 1091 02:52:17 -50.027067 0.1390 BFGS: 1092 02:52:17 -50.034127 0.1385 BFGS: 1093 02:52:17 -50.041183 0.1380 BFGS: 1094 02:52:18 -50.048235 0.1375 BFGS: 1095 02:52:18 -50.055283 0.1370 BFGS: 1096 02:52:19 -50.062326 0.1365 BFGS: 1097 02:52:19 -50.069364 0.1360 BFGS: 1098 02:52:19 -50.076399 0.1354 BFGS: 1099 02:52:20 -50.083428 0.1349 BFGS: 1100 02:52:21 -50.090452 0.1344 BFGS: 1101 02:52:21 -50.097471 0.1338 BFGS: 1102 02:52:21 -50.104485 0.1332 BFGS: 1103 02:52:22 -50.111492 0.1327 BFGS: 1104 02:52:22 -50.118493 0.1321 BFGS: 1105 02:52:23 -50.125487 0.1315 BFGS: 1106 02:52:23 -50.132474 0.1309 BFGS: 1107 02:52:23 -50.139453 0.1303 BFGS: 1108 02:52:23 -50.146423 0.1296 BFGS: 1109 02:52:23 -50.153383 0.1290 BFGS: 1110 02:52:24 -50.160335 0.1284 BFGS: 1111 02:52:24 -50.167276 0.1277 BFGS: 1112 02:52:24 -50.174205 0.1271 BFGS: 1113 02:52:25 -50.181123 0.1264 BFGS: 1114 02:52:25 -50.188029 0.1258 BFGS: 1115 02:52:26 -50.194922 0.1251 BFGS: 1116 02:52:26 -50.201801 0.1244 BFGS: 1117 02:52:26 -50.208665 0.1237 BFGS: 1118 02:52:26 -50.215514 0.1230 BFGS: 1119 02:52:27 -50.222347 0.1223 BFGS: 1120 02:52:27 -50.229164 0.1216 BFGS: 1121 02:52:27 -50.235963 0.1209 BFGS: 1122 02:52:28 -50.242743 0.1202 BFGS: 1123 02:52:29 -50.249505 0.1194 BFGS: 1124 02:52:30 -50.256246 0.1187 BFGS: 1125 02:52:30 -50.262967 0.1180 BFGS: 1126 02:52:31 -50.269667 0.1172 BFGS: 1127 02:52:32 -50.276344 0.1165 BFGS: 1128 02:52:33 -50.282999 0.1157 BFGS: 1129 02:52:33 -50.289629 0.1149 BFGS: 1130 02:52:34 -50.296235 0.1142 BFGS: 1131 02:52:34 -50.302815 0.1134 BFGS: 1132 02:52:34 -50.309370 0.1126 BFGS: 1133 02:52:35 -50.315897 0.1118 BFGS: 1134 02:52:35 -50.322396 0.1110 BFGS: 1135 02:52:36 -50.328867 0.1102 BFGS: 1136 02:52:36 -50.335308 0.1094 BFGS: 1137 02:52:37 -50.341719 0.1086 BFGS: 1138 02:52:37 -50.348099 0.1078 BFGS: 1139 02:52:38 -50.354447 0.1069 BFGS: 1140 02:52:38 -50.360763 0.1061 BFGS: 1141 02:52:39 -50.367045 0.1053 BFGS: 1142 02:52:40 -50.373293 0.1044 BFGS: 1143 02:52:40 -50.379506 0.1036 BFGS: 1144 02:52:41 -50.385683 0.1028 BFGS: 1145 02:52:42 -50.391824 0.1019 BFGS: 1146 02:52:42 -50.397928 0.1011 BFGS: 1147 02:52:43 -50.403993 0.1002 BFGS: 1148 02:52:43 -50.410020 0.0993 BFGS: 1149 02:52:44 -50.416008 0.0985 BFGS: 1150 02:52:44 -50.421955 0.0976 BFGS: 1151 02:52:44 -50.427862 0.0967 BFGS: 1152 02:52:45 -50.433726 0.0958 BFGS: 1153 02:52:45 -50.439549 0.0950 BFGS: 1154 02:52:46 -50.445328 0.0941 BFGS: 1155 02:52:46 -50.451064 0.0932 BFGS: 1156 02:52:47 -50.456756 0.0923 BFGS: 1157 02:52:47 -50.462402 0.0914 BFGS: 1158 02:52:48 -50.468003 0.0905 BFGS: 1159 02:52:48 -50.473557 0.0896 BFGS: 1160 02:52:48 -50.479065 0.0887 BFGS: 1161 02:52:49 -50.484525 0.0878 BFGS: 1162 02:52:50 -50.489937 0.0869 BFGS: 1163 02:52:51 -50.495300 0.0860 BFGS: 1164 02:52:51 -50.500614 0.0851 BFGS: 1165 02:52:51 -50.505877 0.0842 BFGS: 1166 02:52:51 -50.511091 0.0833 BFGS: 1167 02:52:51 -50.516253 0.0824 BFGS: 1168 02:52:52 -50.521364 0.0814 BFGS: 1169 02:52:52 -50.526423 0.0805 BFGS: 1170 02:52:53 -50.531429 0.0796 BFGS: 1171 02:52:53 -50.536382 0.0787 BFGS: 1172 02:52:54 -50.541282 0.0778 BFGS: 1173 02:52:54 -50.546128 0.0768 BFGS: 1174 02:52:54 -50.550919 0.0759 BFGS: 1175 02:52:55 -50.555655 0.0750 BFGS: 1176 02:52:55 -50.560337 0.0741 BFGS: 1177 02:52:56 -50.564962 0.0731 BFGS: 1178 02:52:56 -50.569532 0.0722 BFGS: 1179 02:52:57 -50.574045 0.0713 BFGS: 1180 02:52:57 -50.578501 0.0703 BFGS: 1181 02:52:58 -50.582900 0.0694 BFGS: 1182 02:52:58 -50.587242 0.0685 BFGS: 1183 02:52:59 -50.591526 0.0676 BFGS: 1184 02:52:59 -50.595752 0.0666 BFGS: 1185 02:52:59 -50.599920 0.0657 BFGS: 1186 02:53:00 -50.604029 0.0648 BFGS: 1187 02:53:00 -50.608079 0.0638 BFGS: 1188 02:53:01 -50.612071 0.0629 BFGS: 1189 02:53:01 -50.616003 0.0620 BFGS: 1190 02:53:01 -50.619875 0.0611 BFGS: 1191 02:53:02 -50.623688 0.0601 BFGS: 1192 02:53:02 -50.627441 0.0592 BFGS: 1193 02:53:02 -50.631134 0.0583 BFGS: 1194 02:53:02 -50.634767 0.0573 BFGS: 1195 02:53:02 -50.638340 0.0564 BFGS: 1196 02:53:02 -50.641852 0.0555 BFGS: 1197 02:53:03 -50.645305 0.0546 BFGS: 1198 02:53:03 -50.648696 0.0537 BFGS: 1199 02:53:04 -50.652027 0.0527 BFGS: 1200 02:53:04 -50.655298 0.0518 BFGS: 1201 02:53:04 -50.658507 0.0509 BFGS: 1202 02:53:04 -50.661657 0.0500 BFGS: 1203 02:53:05 -50.664745 0.0491 BFGS: 1204 02:53:05 -50.667773 0.0482 BFGS: 1205 02:53:05 -50.670741 0.0473 BFGS: 1206 02:53:06 -50.673648 0.0464 BFGS: 1207 02:53:06 -50.676494 0.0455 BFGS: 1208 02:53:07 -50.679280 0.0446 BFGS: 1209 02:53:07 -50.682006 0.0437 BFGS: 1210 02:53:07 -50.684672 0.0428 BFGS: 1211 02:53:08 -50.687277 0.0419 BFGS: 1212 02:53:08 -50.689823 0.0410 BFGS: 1213 02:53:08 -50.692309 0.0401 BFGS: 1214 02:53:08 -50.694735 0.0392 BFGS: 1215 02:53:09 -50.697102 0.0383 BFGS: 1216 02:53:09 -50.699409 0.0374 BFGS: 1217 02:53:09 -50.701658 0.0365 BFGS: 1218 02:53:10 -50.703848 0.0357 BFGS: 1219 02:53:10 -50.705979 0.0348 BFGS: 1220 02:53:11 -50.708051 0.0339 BFGS: 1221 02:53:11 -50.710066 0.0331 BFGS: 1222 02:53:11 -50.712023 0.0322 BFGS: 1223 02:53:11 -50.713922 0.0313 BFGS: 1224 02:53:12 -50.715765 0.0305 BFGS: 1225 02:53:12 -50.717550 0.0296 BFGS: 1226 02:53:12 -50.719278 0.0288 BFGS: 1227 02:53:13 -50.720951 0.0279 BFGS: 1228 02:53:13 -50.722567 0.0271 BFGS: 1229 02:53:13 -50.724128 0.0262 BFGS: 1230 02:53:14 -50.725634 0.0254 BFGS: 1231 02:53:14 -50.727085 0.0246 BFGS: 1232 02:53:15 -50.728481 0.0237 BFGS: 1233 02:53:15 -50.729824 0.0229 BFGS: 1234 02:53:16 -50.731113 0.0221 BFGS: 1235 02:53:16 -50.732348 0.0213 BFGS: 1236 02:53:17 -50.733532 0.0205 BFGS: 1237 02:53:17 -50.734662 0.0196 BFGS: 1238 02:53:17 -50.735742 0.0188 BFGS: 1239 02:53:18 -50.736769 0.0180 BFGS: 1240 02:53:18 -50.737746 0.0172 BFGS: 1241 02:53:18 -50.738673 0.0164 BFGS: 1242 02:53:19 -50.739550 0.0157 BFGS: 1243 02:53:19 -50.740378 0.0149 BFGS: 1244 02:53:19 -50.741157 0.0141 BFGS: 1245 02:53:20 -50.741888 0.0133 BFGS: 1246 02:53:20 -50.742571 0.0125 BFGS: 1247 02:53:20 -50.743208 0.0118 BFGS: 1248 02:53:20 -50.743798 0.0110 BFGS: 1249 02:53:21 -50.744343 0.0103 BFGS: 1250 02:53:21 -50.744842 0.0095 BFGS: 1251 02:53:21 -50.745298 0.0088 BFGS: 1252 02:53:22 -50.745709 0.0080 BFGS: 1253 02:53:22 -50.746078 0.0073 BFGS: 1254 02:53:23 -50.746404 0.0065 BFGS: 1255 02:53:23 -50.746690 0.0058 BFGS: 1256 02:53:23 -50.746935 0.0051 BFGS: 1257 02:53:24 -50.747140 0.0044 BFGS: 1258 02:53:24 -50.747307 0.0037 BFGS: 1259 02:53:25 -50.747437 0.0029 BFGS: 1260 02:53:26 -50.747531 0.0022 BFGS: 1261 02:53:26 -50.747592 0.0015 BFGS: 1262 02:53:26 -50.747623 0.0016 BFGS: 1263 02:53:27 -50.747633 0.0017 BFGS: 1264 02:53:27 -50.747648 0.0017 BFGS: 1265 02:53:27 -50.747678 0.0015 BFGS: 1266 02:53:28 -50.747707 0.0010 BFGS: 1267 02:53:28 -50.747721 0.0006 BFGS: 1268 02:53:28 -50.747724 0.0005 BFGS: 1269 02:53:28 -50.747725 0.0005 BFGS: 1270 02:53:28 -50.747726 0.0004 BFGS: 1271 02:53:28 -50.747729 0.0003 BFGS: 1272 02:53:29 -50.747730 0.0003 BFGS: 1273 02:53:29 -50.747731 0.0003 BFGS: 1274 02:53:30 -50.747731 0.0002 BFGS: 1275 02:53:30 -50.747731 0.0002 BFGS: 1276 02:53:30 -50.747731 0.0001 BFGS: 1277 02:53:31 -50.747731 0.0001 BFGS: 1278 02:53:31 -50.747731 0.0001 BFGS: 1279 02:53:31 -50.747732 0.0000 BFGS: 1280 02:53:31 -50.747732 0.0000 BFGS: 1281 02:53:32 -50.747732 0.0000 BFGS: 1282 02:53:32 -50.747732 0.0000 BFGS: 1283 02:53:32 -50.747732 0.0000 BFGS: 1284 02:53:33 -50.747732 0.0000 BFGS: 1285 02:53:33 -50.747732 0.0000 BFGS: 1286 02:53:34 -50.747732 0.0000 BFGS: 1287 02:53:34 -50.747732 0.0000 BFGS: 1288 02:53:34 -50.747732 0.0000 BFGS: 1289 02:53:35 -50.747732 0.0000 BFGS: 1290 02:53:35 -50.747732 0.0000 BFGS: 1291 02:53:35 -50.747732 0.0000 BFGS: 1292 02:53:36 -50.747732 0.0000 BFGS: 1293 02:53:36 -50.747732 0.0000 BFGS: 1294 02:53:36 -50.747732 0.0000 BFGS: 1295 02:53:37 -50.747732 0.0000 BFGS: 1296 02:53:37 -50.747732 0.0000 Minimization converged after 1296 steps. Maximum force component: 6.676345118881709e-09 eV/Angstrom Maximum stress component: 3.425057944400058e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.5625 0.625 0.6875] [0.4375 0.375 0.6875] [0.4375 0.625 0.3125] [0.5625 0.375 0.3125] [0.6875 0.625 0.5625] [0.8125 0.875 0.5625] [0.8125 0.625 0.9375] [0.6875 0.875 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0.375 0.0625] [0.6875 0.625 0.0625] [0.5625 0.875 0.3125] [0.9375 0.625 0.3125] [0.9375 0.875 0.1875] [0.5625 0.625 0.1875] [0.6875 0.875 0.4375] [0.3125 0.125 0.4375] [0.3125 0.875 0.5625] [0.6875 0.125 0.5625] [0.5625 0.375 0.8125] [0.9375 0.125 0.8125] [0.9375 0.375 0.6875] [0.5625 0.125 0.6875] [0.1875 0.375 0.4375] [0.8125 0.625 0.4375] [0.8125 0.375 0.5625] [0.1875 0.625 0.5625] [0.0625 0.875 0.8125] [0.4375 0.625 0.8125] [0.4375 0.875 0.6875] [0.0625 0.625 0.6875] [0.1875 0.875 0.9375] [0.8125 0.125 0.9375] [0.8125 0.875 0.0625] [0.1875 0.125 0.0625] [0.0625 0.375 0.3125] [0.4375 0.125 0.3125] [0.4375 0.375 0.1875] [0.0625 0.125 0.1875]] cellpar = Cell([14.10442156381342, 9.97333213353063, 19.946664268050803]) forces = [[-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-2.30604725e-10 4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 1.68299796e-09] [ 2.30604725e-10 -4.60139629e-09 1.68299796e-09] [-2.30604725e-10 4.60139629e-09 1.68299796e-09] [-2.30604725e-10 -4.60139629e-09 -1.68299796e-09] [ 2.30604725e-10 4.60139629e-09 -1.68299796e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [-1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [ 1.26190216e-09 -1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 1.67359262e-09 -3.76871509e-09] [-1.26190216e-09 -1.67359262e-09 3.76871509e-09] [ 1.26190216e-09 1.67359262e-09 3.76871509e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 4.64429600e-09] [-5.71323490e-10 -6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 6.47285051e-09 4.64429600e-09] [ 5.71323490e-10 -6.47285051e-09 -4.64429600e-09] [-5.71323490e-10 6.47285051e-09 -4.64429600e-09] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 9.81940738e-10] [-2.31907263e-09 -6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 6.67634512e-09 9.81940738e-10] [ 2.31907263e-09 -6.67634512e-09 -9.81940738e-10] [-2.31907263e-09 6.67634512e-09 -9.81940738e-10]] stress = [2.09588070e-11 1.83604452e-11 3.42505794e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.39646665309054746 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0.56244224 0.47462599 0.96861895] [0.56259607 0.42231653 0.84405628] [0.68756342 0.30502077 0.84383364] [0.56289625 0.14467979 0.71844491]] spacegroup = 70 cell = [[15.6083, 0, 0], [0, 1.776, 0], [0, 0, 31.043]] ========================================= Step Time Energy fmax BFGS: 0 02:54:07 956.063225 25.0640 BFGS: 1 02:54:08 953.622159 25.0012 BFGS: 2 02:54:08 951.277032 24.9375 BFGS: 3 02:54:09 948.968238 24.8735 BFGS: 4 02:54:09 946.678718 24.8095 BFGS: 5 02:54:10 944.400946 24.7455 BFGS: 6 02:54:10 942.130897 24.6816 BFGS: 7 02:54:11 939.866185 24.6177 BFGS: 8 02:54:11 937.605323 24.5540 BFGS: 9 02:54:11 935.347363 24.4904 BFGS: 10 02:54:12 933.091689 24.4269 BFGS: 11 02:54:12 930.837903 24.3636 BFGS: 12 02:54:13 928.585744 24.3004 BFGS: 13 02:54:13 926.335041 24.2374 BFGS: 14 02:54:14 924.085679 24.1745 BFGS: 15 02:54:15 921.837575 24.1118 BFGS: 16 02:54:15 919.590665 24.0492 BFGS: 17 02:54:16 917.344889 23.9868 BFGS: 18 02:54:16 915.100181 23.9245 BFGS: 19 02:54:17 912.856461 23.8624 BFGS: 20 02:54:17 910.613628 23.8005 BFGS: 21 02:54:18 908.371548 23.7387 BFGS: 22 02:54:18 906.130049 23.6771 BFGS: 23 02:54:19 903.888915 23.6157 BFGS: 24 02:54:19 901.647877 23.5545 BFGS: 25 02:54:20 899.406617 23.4935 BFGS: 26 02:54:21 897.164777 23.4327 BFGS: 27 02:54:21 894.921980 23.3721 BFGS: 28 02:54:22 892.677874 23.3117 BFGS: 29 02:54:22 890.432191 23.2516 BFGS: 30 02:54:23 888.184819 23.1918 BFGS: 31 02:54:23 885.935870 23.1321 BFGS: 32 02:54:24 883.685710 23.0728 BFGS: 33 02:54:24 881.434896 23.0136 BFGS: 34 02:54:25 879.183937 22.9547 BFGS: 35 02:54:25 876.932992 22.8960 BFGS: 36 02:54:26 874.682190 22.8375 BFGS: 37 02:54:26 872.431665 22.7792 BFGS: 38 02:54:27 870.181544 22.7212 BFGS: 39 02:54:27 867.931957 22.6633 BFGS: 40 02:54:28 865.683029 22.6057 BFGS: 41 02:54:28 863.434886 22.5482 BFGS: 42 02:54:29 861.187650 22.4910 BFGS: 43 02:54:30 858.941440 22.4340 BFGS: 44 02:54:30 856.696375 22.3772 BFGS: 45 02:54:31 854.452569 22.3206 BFGS: 46 02:54:31 852.210137 22.2642 BFGS: 47 02:54:32 849.969187 22.2080 BFGS: 48 02:54:32 847.729826 22.1521 BFGS: 49 02:54:32 845.492157 22.0963 BFGS: 50 02:54:33 843.256278 22.0408 BFGS: 51 02:54:34 841.022283 21.9854 BFGS: 52 02:54:34 838.790259 21.9303 BFGS: 53 02:54:34 836.560288 21.8755 BFGS: 54 02:54:35 834.332442 21.8208 BFGS: 55 02:54:35 832.106786 21.7664 BFGS: 56 02:54:36 829.883374 21.7122 BFGS: 57 02:54:37 827.662246 21.6582 BFGS: 58 02:54:37 825.443431 21.6045 BFGS: 59 02:54:37 823.226942 21.5510 BFGS: 60 02:54:38 821.012775 21.4977 BFGS: 61 02:54:39 818.800906 21.4447 BFGS: 62 02:54:40 816.591292 21.3919 BFGS: 63 02:54:40 814.383869 21.3394 BFGS: 64 02:54:41 812.178550 21.2871 BFGS: 65 02:54:42 809.975228 21.2351 BFGS: 66 02:54:42 807.773776 21.1833 BFGS: 67 02:54:43 805.574048 21.1318 BFGS: 68 02:54:44 803.375885 21.0805 BFGS: 69 02:54:45 801.179121 21.0295 BFGS: 70 02:54:46 798.983586 20.9787 BFGS: 71 02:54:46 796.789113 20.9282 BFGS: 72 02:54:47 794.595548 20.8779 BFGS: 73 02:54:48 792.402752 20.8279 BFGS: 74 02:54:48 790.210607 20.7781 BFGS: 75 02:54:49 788.019019 20.7286 BFGS: 76 02:54:49 785.827920 20.6793 BFGS: 77 02:54:50 783.637267 20.6303 BFGS: 78 02:54:50 781.447040 20.5815 BFGS: 79 02:54:51 779.257239 20.5329 BFGS: 80 02:54:52 777.067883 20.4846 BFGS: 81 02:54:52 774.879007 20.4365 BFGS: 82 02:54:52 772.690658 20.3887 BFGS: 83 02:54:54 770.502897 20.3411 BFGS: 84 02:54:55 768.315792 20.2937 BFGS: 85 02:54:56 766.129422 20.2466 BFGS: 86 02:54:56 763.943873 20.1997 BFGS: 87 02:54:57 761.759235 20.1531 BFGS: 88 02:54:58 759.575609 20.1066 BFGS: 89 02:54:59 757.393097 20.0605 BFGS: 90 02:55:00 755.211807 20.0145 BFGS: 91 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-51.132781 0.1716 BFGS: 2304 03:11:24 -51.136573 0.1632 BFGS: 2305 03:11:25 -51.140755 0.1541 BFGS: 2306 03:11:25 -51.146834 0.1474 BFGS: 2307 03:11:25 -51.155132 0.1425 BFGS: 2308 03:11:26 -51.168202 0.1351 BFGS: 2309 03:11:26 -51.187049 0.1265 BFGS: 2310 03:11:26 -51.216728 0.1136 BFGS: 2311 03:11:27 -51.263710 0.0944 BFGS: 2312 03:11:27 -51.301161 0.0798 BFGS: 2313 03:11:28 -51.327032 0.0707 BFGS: 2314 03:11:28 -51.348016 0.0638 BFGS: 2315 03:11:29 -51.366269 0.0586 BFGS: 2316 03:11:29 -51.382601 0.0589 BFGS: 2317 03:11:29 -51.397447 0.0593 BFGS: 2318 03:11:30 -51.411020 0.0596 BFGS: 2319 03:11:31 -51.423458 0.0600 BFGS: 2320 03:11:31 -51.434838 0.0604 BFGS: 2321 03:11:32 -51.445212 0.0608 BFGS: 2322 03:11:32 -51.454614 0.0612 BFGS: 2323 03:11:32 -51.463068 0.0617 BFGS: 2324 03:11:33 -51.470591 0.0622 BFGS: 2325 03:11:33 -51.477195 0.0627 BFGS: 2326 03:11:33 -51.482891 0.0632 BFGS: 2327 03:11:33 -51.487688 0.0638 BFGS: 2328 03:11:33 -51.491594 0.0644 BFGS: 2329 03:11:33 -51.494621 0.0649 BFGS: 2330 03:11:34 -51.496782 0.0656 BFGS: 2331 03:11:34 -51.498099 0.0662 BFGS: 2332 03:11:34 -51.498626 0.0668 BFGS: 2333 03:11:34 -51.498735 0.0669 BFGS: 2334 03:11:35 -51.499556 0.0674 BFGS: 2335 03:11:35 -51.500487 0.0676 BFGS: 2336 03:11:35 -51.502187 0.0675 BFGS: 2337 03:11:35 -51.504228 0.0671 BFGS: 2338 03:11:36 -51.506527 0.0664 BFGS: 2339 03:11:36 -51.509005 0.0656 BFGS: 2340 03:11:36 -51.511607 0.0647 BFGS: 2341 03:11:37 -51.514298 0.0637 BFGS: 2342 03:11:37 -51.517053 0.0626 BFGS: 2343 03:11:38 -51.519857 0.0616 BFGS: 2344 03:11:38 -51.522697 0.0605 BFGS: 2345 03:11:38 -51.525563 0.0593 BFGS: 2346 03:11:38 -51.528445 0.0582 BFGS: 2347 03:11:39 -51.531337 0.0570 BFGS: 2348 03:11:39 -51.534230 0.0559 BFGS: 2349 03:11:39 -51.537119 0.0557 BFGS: 2350 03:11:40 -51.539997 0.0556 BFGS: 2351 03:11:41 -51.542859 0.0556 BFGS: 2352 03:11:41 -51.545699 0.0555 BFGS: 2353 03:11:42 -51.548512 0.0554 BFGS: 2354 03:11:42 -51.551294 0.0553 BFGS: 2355 03:11:43 -51.554041 0.0553 BFGS: 2356 03:11:43 -51.556748 0.0552 BFGS: 2357 03:11:44 -51.559412 0.0551 BFGS: 2358 03:11:44 -51.562031 0.0551 BFGS: 2359 03:11:45 -51.564600 0.0550 BFGS: 2360 03:11:45 -51.567118 0.0549 BFGS: 2361 03:11:45 -51.569582 0.0549 BFGS: 2362 03:11:46 -51.571990 0.0548 BFGS: 2363 03:11:46 -51.574340 0.0547 BFGS: 2364 03:11:46 -51.576632 0.0547 BFGS: 2365 03:11:47 -51.578862 0.0546 BFGS: 2366 03:11:47 -51.581030 0.0545 BFGS: 2367 03:11:48 -51.583135 0.0545 BFGS: 2368 03:11:48 -51.585176 0.0544 BFGS: 2369 03:11:48 -51.587152 0.0543 BFGS: 2370 03:11:48 -51.589061 0.0543 BFGS: 2371 03:11:49 -51.590905 0.0542 BFGS: 2372 03:11:49 -51.592681 0.0542 BFGS: 2373 03:11:49 -51.594390 0.0541 BFGS: 2374 03:11:50 -51.596030 0.0540 BFGS: 2375 03:11:50 -51.597603 0.0540 BFGS: 2376 03:11:50 -51.599106 0.0539 BFGS: 2377 03:11:51 -51.600540 0.0539 BFGS: 2378 03:11:51 -51.601905 0.0538 BFGS: 2379 03:11:51 -51.603200 0.0537 BFGS: 2380 03:11:52 -51.604425 0.0537 BFGS: 2381 03:11:52 -51.605581 0.0536 BFGS: 2382 03:11:52 -51.606666 0.0536 BFGS: 2383 03:11:52 -51.607681 0.0535 BFGS: 2384 03:11:52 -51.608626 0.0534 BFGS: 2385 03:11:53 -51.609500 0.0534 BFGS: 2386 03:11:53 -51.610304 0.0533 BFGS: 2387 03:11:54 -51.611037 0.0532 BFGS: 2388 03:11:54 -51.611700 0.0532 BFGS: 2389 03:11:55 -51.612293 0.0531 BFGS: 2390 03:11:55 -51.612815 0.0531 BFGS: 2391 03:11:55 -51.613268 0.0530 BFGS: 2392 03:11:55 -51.613651 0.0529 BFGS: 2393 03:11:55 -51.613964 0.0529 BFGS: 2394 03:11:55 -51.614209 0.0528 BFGS: 2395 03:11:56 -51.614387 0.0527 BFGS: 2396 03:11:56 -51.614499 0.0527 BFGS: 2397 03:11:56 -51.614553 0.0526 BFGS: 2398 03:11:56 -51.614567 0.0526 BFGS: 2399 03:11:57 -51.614607 0.0525 BFGS: 2400 03:11:57 -51.614654 0.0524 BFGS: 2401 03:11:57 -51.614824 0.0521 BFGS: 2402 03:11:58 -51.615119 0.0517 BFGS: 2403 03:11:58 -51.615619 0.0512 BFGS: 2404 03:11:58 -51.616395 0.0506 BFGS: 2405 03:11:59 -51.617520 0.0498 BFGS: 2406 03:11:59 -51.619008 0.0489 BFGS: 2407 03:11:59 -51.620609 0.0480 BFGS: 2408 03:11:59 -51.622313 0.0471 BFGS: 2409 03:11:59 -51.624106 0.0462 BFGS: 2410 03:11:59 -51.625978 0.0453 BFGS: 2411 03:11:59 -51.627917 0.0445 BFGS: 2412 03:12:00 -51.629913 0.0437 BFGS: 2413 03:12:00 -51.631958 0.0428 BFGS: 2414 03:12:00 -51.634044 0.0420 BFGS: 2415 03:12:00 -51.636163 0.0412 BFGS: 2416 03:12:00 -51.638309 0.0404 BFGS: 2417 03:12:00 -51.640476 0.0396 BFGS: 2418 03:12:00 -51.642657 0.0389 BFGS: 2419 03:12:01 -51.644848 0.0381 BFGS: 2420 03:12:01 -51.647044 0.0373 BFGS: 2421 03:12:01 -51.649240 0.0366 BFGS: 2422 03:12:02 -51.651431 0.0358 BFGS: 2423 03:12:02 -51.653613 0.0351 BFGS: 2424 03:12:02 -51.655783 0.0343 BFGS: 2425 03:12:03 -51.657937 0.0336 BFGS: 2426 03:12:03 -51.660071 0.0328 BFGS: 2427 03:12:03 -51.662182 0.0321 BFGS: 2428 03:12:04 -51.664268 0.0314 BFGS: 2429 03:12:04 -51.666326 0.0306 BFGS: 2430 03:12:04 -51.668354 0.0299 BFGS: 2431 03:12:05 -51.670349 0.0292 BFGS: 2432 03:12:05 -51.672310 0.0285 BFGS: 2433 03:12:06 -51.674234 0.0278 BFGS: 2434 03:12:06 -51.676121 0.0270 BFGS: 2435 03:12:07 -51.677968 0.0263 BFGS: 2436 03:12:07 -51.679775 0.0256 BFGS: 2437 03:12:07 -51.681540 0.0249 BFGS: 2438 03:12:08 -51.683263 0.0242 BFGS: 2439 03:12:08 -51.684941 0.0235 BFGS: 2440 03:12:09 -51.686576 0.0228 BFGS: 2441 03:12:09 -51.688165 0.0221 BFGS: 2442 03:12:10 -51.689708 0.0214 BFGS: 2443 03:12:10 -51.691206 0.0207 BFGS: 2444 03:12:10 -51.692656 0.0200 BFGS: 2445 03:12:11 -51.694059 0.0193 BFGS: 2446 03:12:11 -51.695414 0.0186 BFGS: 2447 03:12:12 -51.696721 0.0179 BFGS: 2448 03:12:12 -51.697981 0.0172 BFGS: 2449 03:12:12 -51.699191 0.0165 BFGS: 2450 03:12:13 -51.700353 0.0158 BFGS: 2451 03:12:13 -51.701466 0.0151 BFGS: 2452 03:12:13 -51.702530 0.0144 BFGS: 2453 03:12:14 -51.703545 0.0137 BFGS: 2454 03:12:14 -51.704510 0.0130 BFGS: 2455 03:12:15 -51.705426 0.0123 BFGS: 2456 03:12:15 -51.706293 0.0116 BFGS: 2457 03:12:15 -51.707110 0.0110 BFGS: 2458 03:12:16 -51.707878 0.0103 BFGS: 2459 03:12:16 -51.708596 0.0096 BFGS: 2460 03:12:16 -51.709265 0.0089 BFGS: 2461 03:12:16 -51.709884 0.0082 BFGS: 2462 03:12:16 -51.710454 0.0075 BFGS: 2463 03:12:17 -51.710974 0.0068 BFGS: 2464 03:12:17 -51.711444 0.0062 BFGS: 2465 03:12:17 -51.711865 0.0055 BFGS: 2466 03:12:17 -51.712237 0.0048 BFGS: 2467 03:12:18 -51.712559 0.0041 BFGS: 2468 03:12:18 -51.712832 0.0034 BFGS: 2469 03:12:19 -51.713056 0.0028 BFGS: 2470 03:12:19 -51.713230 0.0021 BFGS: 2471 03:12:19 -51.713355 0.0014 BFGS: 2472 03:12:20 -51.713431 0.0007 BFGS: 2473 03:12:20 -51.713459 0.0000 BFGS: 2474 03:12:21 -51.713459 0.0000 BFGS: 2475 03:12:21 -51.713459 0.0000 BFGS: 2476 03:12:22 -51.713459 0.0000 BFGS: 2477 03:12:22 -51.713459 0.0000 BFGS: 2478 03:12:22 -51.713459 0.0000 BFGS: 2479 03:12:23 -51.713459 0.0000 BFGS: 2480 03:12:23 -51.713459 0.0000 BFGS: 2481 03:12:24 -51.713459 0.0000 BFGS: 2482 03:12:24 -51.713459 0.0000 BFGS: 2483 03:12:24 -51.713459 0.0000 BFGS: 2484 03:12:25 -51.713459 0.0000 BFGS: 2485 03:12:25 -51.713459 0.0000 BFGS: 2486 03:12:25 -51.713459 0.0000 Minimization converged after 2486 steps. Maximum force component: 3.523310888320426e-09 eV/Angstrom Maximum stress component: 3.5972250260707213e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.56316262 0.79003534 0.92685468] [0.43683738 0.20996466 0.92685468] [0.43683738 0.79003534 0.07314532] [0.56316262 0.20996466 0.07314532] [0.68683738 0.45996466 0.32314532] [0.81316262 0.04003534 0.32314532] [0.81316262 0.45996466 0.17685468] [0.68683738 0.04003534 0.17685468] [0.56316262 0.29003534 0.42685468] [0.43683738 0.70996466 0.42685468] [0.43683738 0.29003534 0.57314532] [0.56316262 0.70996466 0.57314532] [0.68683738 0.95996466 0.82314532] [0.81316262 0.54003534 0.82314532] [0.81316262 0.95996466 0.67685468] [0.68683738 0.54003534 0.67685468] [0.06316262 0.79003534 0.42685468] [0.93683738 0.20996466 0.42685468] [0.93683738 0.79003534 0.57314532] [0.06316262 0.20996466 0.57314532] [0.18683738 0.45996466 0.82314532] [0.31316262 0.04003534 0.82314532] [0.31316262 0.45996466 0.67685468] [0.18683738 0.04003534 0.67685468] [0.06316262 0.29003534 0.92685468] [0.93683738 0.70996466 0.92685468] [0.93683738 0.29003534 0.07314532] [0.06316262 0.70996466 0.07314532] [0.18683738 0.95996466 0.32314532] [0.31316262 0.54003534 0.32314532] [0.31316262 0.95996466 0.17685468] [0.18683738 0.54003534 0.17685468] [0.55985728 0.28683722 0.85625607] [0.44014272 0.71316278 0.85625607] [0.44014272 0.28683722 0.14374393] [0.55985728 0.71316278 0.14374393] [0.69014272 0.96316278 0.39374393] [0.80985728 0.53683722 0.39374393] [0.80985728 0.96316278 0.10625607] [0.69014272 0.53683722 0.10625607] [0.55985728 0.78683722 0.35625607] [0.44014272 0.21316278 0.35625607] [0.44014272 0.78683722 0.64374393] [0.55985728 0.21316278 0.64374393] [0.69014272 0.46316278 0.89374393] [0.80985728 0.03683722 0.89374393] [0.80985728 0.46316278 0.60625607] [0.69014272 0.03683722 0.60625607] [0.05985728 0.28683722 0.35625607] [0.94014272 0.71316278 0.35625607] [0.94014272 0.28683722 0.64374393] [0.05985728 0.71316278 0.64374393] [0.19014272 0.96316278 0.89374393] [0.30985728 0.53683722 0.89374393] [0.30985728 0.96316278 0.60625607] [0.19014272 0.53683722 0.60625607] [0.05985728 0.78683722 0.85625607] [0.94014272 0.21316278 0.85625607] [0.94014272 0.78683722 0.14374393] [0.05985728 0.21316278 0.14374393] [0.19014272 0.46316278 0.39374393] [0.30985728 0.03683722 0.39374393] [0.30985728 0.46316278 0.10625607] [0.19014272 0.03683722 0.10625607] [0.68431771 0.94434381 0.82884768] [0.31568229 0.05565619 0.82884768] [0.31568229 0.94434381 0.17115232] [0.68431771 0.05565619 0.17115232] [0.56568229 0.30565619 0.42115232] [0.93431771 0.19434381 0.42115232] [0.93431771 0.30565619 0.07884768] [0.56568229 0.19434381 0.07884768] [0.68431771 0.44434381 0.32884768] [0.31568229 0.55565619 0.32884768] [0.31568229 0.44434381 0.67115232] [0.68431771 0.55565619 0.67115232] [0.56568229 0.80565619 0.92115232] [0.93431771 0.69434381 0.92115232] [0.93431771 0.80565619 0.57884768] [0.56568229 0.69434381 0.57884768] [0.18431771 0.94434381 0.32884768] [0.81568229 0.05565619 0.32884768] [0.81568229 0.94434381 0.67115232] [0.18431771 0.05565619 0.67115232] [0.06568229 0.30565619 0.92115232] [0.43431771 0.19434381 0.92115232] [0.43431771 0.30565619 0.57884768] [0.06568229 0.19434381 0.57884768] [0.18431771 0.44434381 0.82884768] [0.81568229 0.55565619 0.82884768] [0.81568229 0.44434381 0.17115232] [0.18431771 0.55565619 0.17115232] [0.06568229 0.80565619 0.42115232] [0.43431771 0.69434381 0.42115232] [0.43431771 0.80565619 0.07884768] [0.06568229 0.69434381 0.07884768] [0.5661027 0.21151642 0.64862659] [0.4338973 0.78848358 0.64862659] [0.4338973 0.21151642 0.35137341] [0.5661027 0.78848358 0.35137341] [0.6838973 0.03848358 0.60137341] [0.8161027 0.46151642 0.60137341] [0.8161027 0.03848358 0.89862659] [0.6838973 0.46151642 0.89862659] [0.5661027 0.71151642 0.14862659] [0.4338973 0.28848358 0.14862659] [0.4338973 0.71151642 0.85137341] [0.5661027 0.28848358 0.85137341] [0.6838973 0.53848358 0.10137341] [0.8161027 0.96151642 0.10137341] [0.8161027 0.53848358 0.39862659] [0.6838973 0.96151642 0.39862659] [0.0661027 0.21151642 0.14862659] [0.9338973 0.78848358 0.14862659] [0.9338973 0.21151642 0.85137341] [0.0661027 0.78848358 0.85137341] [0.1838973 0.03848358 0.10137341] [0.3161027 0.46151642 0.10137341] [0.3161027 0.03848358 0.39862659] [0.1838973 0.46151642 0.39862659] [0.0661027 0.71151642 0.64862659] [0.9338973 0.28848358 0.64862659] [0.9338973 0.71151642 0.35137341] [0.0661027 0.28848358 0.35137341] [0.1838973 0.53848358 0.60137341] [0.3161027 0.96151642 0.60137341] [0.3161027 0.53848358 0.89862659] [0.1838973 0.96151642 0.89862659]] cellpar = Cell([21.37446890438678, 3.1743704588128967, 37.96437079957558]) forces = [[-1.52902411e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-1.52902412e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-1.52902411e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-1.52902411e-09 2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 6.57686185e-11] [ 1.52902411e-09 -2.92613602e-09 6.57686185e-11] [-1.52902411e-09 2.92613602e-09 6.57686185e-11] [-1.52902411e-09 -2.92613602e-09 -6.57686185e-11] [ 1.52902411e-09 2.92613602e-09 -6.57686185e-11] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 1.22858863e-09] [ 8.53933824e-10 1.26624545e-09 1.22858863e-09] [-8.53933824e-10 -1.26624545e-09 1.22858863e-09] [-8.53933824e-10 1.26624545e-09 -1.22858863e-09] [ 8.53933824e-10 -1.26624545e-09 -1.22858863e-09] [ 3.46846989e-09 -1.97082384e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441833e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 1.97082384e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082383e-09 5.05441833e-10] [ 3.46846989e-09 -1.97082384e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082383e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 -1.97082383e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082383e-09 5.05441833e-10] [ 3.46846989e-09 -1.97082384e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441833e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082384e-09 5.05441833e-10] [ 3.46846989e-09 -1.97082383e-09 5.05441834e-10] [-3.46846989e-09 1.97082384e-09 5.05441833e-10] [-3.46846989e-09 -1.97082384e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 -5.05441834e-10] [-3.46846989e-09 1.97082384e-09 -5.05441834e-10] [ 3.46846989e-09 -1.97082383e-09 -5.05441833e-10] [ 3.46846989e-09 1.97082384e-09 5.05441834e-10] [-3.46846989e-09 -1.97082384e-09 5.05441834e-10] [ 1.94581194e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09] [ 1.94581193e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 3.52331089e-09] [-1.94581194e-09 -1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 1.45665974e-09 3.52331089e-09] [ 1.94581194e-09 -1.45665974e-09 -3.52331089e-09] [-1.94581194e-09 1.45665974e-09 -3.52331089e-09]] stress = [-2.45342268e-10 -3.59722503e-10 4.10092015e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.4040113954274617 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1, 2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oF128_70_4h, while relaxed is A_cI2_229_a. Skipping parameter set 1. Prototype label changed during relaxation: test template prototype is A_oF128_70_4h, while relaxed is A_cI2_229_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3