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_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== 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 02:27:34 890.836338 49.9186 BFGS: 1 02:27:34 615.652958 39.1446 BFGS: 2 02:27:35 531.780239 35.0361 BFGS: 3 02:27:35 481.815142 34.1379 BFGS: 4 02:27:36 445.727892 33.3979 BFGS: 5 02:27:37 416.936288 32.8133 BFGS: 6 02:27:37 393.291364 32.2841 BFGS: 7 02:27:38 373.147446 31.8233 BFGS: 8 02:27:38 355.576595 31.4018 BFGS: 9 02:27:38 339.935582 31.0139 BFGS: 10 02:27:39 325.797805 30.6529 BFGS: 11 02:27:40 312.874218 30.3125 BFGS: 12 02:27:40 300.943947 29.9913 BFGS: 13 02:27:41 289.853224 29.6846 BFGS: 14 02:27:41 279.474492 29.3922 BFGS: 15 02:27:42 269.715158 29.1110 BFGS: 16 02:27:42 260.495488 28.8409 BFGS: 17 02:27:42 251.754844 28.5798 BFGS: 18 02:27:43 243.440259 28.3275 BFGS: 19 02:27:43 235.509472 28.0826 BFGS: 20 02:27:44 227.925269 27.8450 BFGS: 21 02:27:44 220.656601 27.6136 BFGS: 22 02:27:44 213.675921 27.3882 BFGS: 23 02:27:45 206.959413 27.1681 BFGS: 24 02:27:46 200.485803 26.9531 BFGS: 25 02:27:46 194.236256 26.7426 BFGS: 26 02:27:47 188.193864 26.5363 BFGS: 27 02:27:47 182.343455 26.3340 BFGS: 28 02:27:48 176.671364 26.1354 BFGS: 29 02:27:48 171.165242 25.9401 BFGS: 30 02:27:48 165.813940 25.7482 BFGS: 31 02:27:49 160.607336 25.5592 BFGS: 32 02:27:49 155.536271 25.3732 BFGS: 33 02:27:50 150.592401 25.1898 BFGS: 34 02:27:50 145.768150 25.0090 BFGS: 35 02:27:51 141.056597 24.8306 BFGS: 36 02:27:52 136.451427 24.6546 BFGS: 37 02:27:53 131.946858 24.4809 BFGS: 38 02:27:54 127.537591 24.3092 BFGS: 39 02:27:54 123.218754 24.1396 BFGS: 40 02:27:55 118.985866 23.9720 BFGS: 41 02:27:56 114.834793 23.8063 BFGS: 42 02:27:57 110.761715 23.6424 BFGS: 43 02:27:58 106.763098 23.4803 BFGS: 44 02:27:58 102.835662 23.3199 BFGS: 45 02:27:59 98.976365 23.1611 BFGS: 46 02:28:00 95.182372 23.0039 BFGS: 47 02:28:01 91.451045 22.8483 BFGS: 48 02:28:02 87.779920 22.6942 BFGS: 49 02:28:02 84.166696 22.5416 BFGS: 50 02:28:03 80.609218 22.3903 BFGS: 51 02:28:04 77.105466 22.2405 BFGS: 52 02:28:05 73.653547 22.0920 BFGS: 53 02:28:06 70.251678 21.9448 BFGS: 54 02:28:06 66.898186 21.7990 BFGS: 55 02:28:06 63.591492 21.6543 BFGS: 56 02:28:07 60.330108 21.5109 BFGS: 57 02:28:08 57.112630 21.3687 BFGS: 58 02:28:09 53.937729 21.2277 BFGS: 59 02:28:10 50.804149 21.0879 BFGS: 60 02:28:10 47.710701 20.9491 BFGS: 61 02:28:11 44.656254 20.8115 BFGS: 62 02:28:12 41.639739 20.6750 BFGS: 63 02:28:12 38.660137 20.5395 BFGS: 64 02:28:13 35.716479 20.4051 BFGS: 65 02:28:14 32.807844 20.2718 BFGS: 66 02:28:15 29.933352 20.1394 BFGS: 67 02:28:15 27.092166 20.0081 BFGS: 68 02:28:17 24.283485 19.8778 BFGS: 69 02:28:18 21.506542 19.7484 BFGS: 70 02:28:20 18.760606 19.6200 BFGS: 71 02:28:20 16.044976 19.4926 BFGS: 72 02:28:21 13.358978 19.3661 BFGS: 73 02:28:22 10.701969 19.2405 BFGS: 74 02:28:22 8.073327 19.1158 BFGS: 75 02:28:23 5.472458 18.9921 BFGS: 76 02:28:24 2.898788 18.8692 BFGS: 77 02:28:24 0.351767 18.7473 BFGS: 78 02:28:26 -2.169138 18.6262 BFGS: 79 02:28:26 -4.664438 18.5060 BFGS: 80 02:28:27 -7.134630 18.3867 BFGS: 81 02:28:27 -9.580190 18.2682 BFGS: 82 02:28:28 -12.001580 18.1505 BFGS: 83 02:28:29 -14.399247 18.0338 BFGS: 84 02:28:30 -16.773624 17.9178 BFGS: 85 02:28:30 -19.125128 17.8027 BFGS: 86 02:28:31 -21.454166 17.6884 BFGS: 87 02:28:31 -23.761131 17.5749 BFGS: 88 02:28:32 -26.046405 17.4622 BFGS: 89 02:28:33 -28.310359 17.3503 BFGS: 90 02:28:34 -30.553351 17.2393 BFGS: 91 02:28:36 -32.775732 17.1290 BFGS: 92 02:28:36 -34.977841 17.0195 BFGS: 93 02:28:37 -37.160009 16.9108 BFGS: 94 02:28:39 -39.322558 16.8029 BFGS: 95 02:28:39 -41.465801 16.6958 BFGS: 96 02:28:41 -43.590042 16.5894 BFGS: 97 02:28:42 -45.695578 16.4838 BFGS: 98 02:28:43 -47.782698 16.3790 BFGS: 99 02:28:43 -49.851685 16.2750 BFGS: 100 02:28:44 -51.902813 16.1717 BFGS: 101 02:28:45 -53.936351 16.0691 BFGS: 102 02:28:45 -55.952559 15.9674 BFGS: 103 02:28:46 -57.951693 15.8663 BFGS: 104 02:28:48 -59.934003 15.7661 BFGS: 105 02:28:49 -61.899730 15.6666 BFGS: 106 02:28:49 -63.849114 15.5678 BFGS: 107 02:28:50 -65.782386 15.4697 BFGS: 108 02:28:51 -67.699772 15.3724 BFGS: 109 02:28:52 -69.601495 15.2759 BFGS: 110 02:28:53 -71.487771 15.1801 BFGS: 111 02:28:54 -73.358812 15.0850 BFGS: 112 02:28:55 -75.214825 14.9907 BFGS: 113 02:28:56 -77.056014 14.8970 BFGS: 114 02:28:56 -78.882576 14.8042 BFGS: 115 02:28:57 -80.694706 14.7120 BFGS: 116 02:28:58 -82.492594 14.6206 BFGS: 117 02:28:58 -84.276426 14.5299 BFGS: 118 02:28:59 -86.046386 14.4400 BFGS: 119 02:28:59 -87.802652 14.3507 BFGS: 120 02:29:00 -89.545400 14.2622 BFGS: 121 02:29:01 -91.274802 14.1744 BFGS: 122 02:29:01 -92.991027 14.0874 BFGS: 123 02:29:02 -94.694241 14.0010 BFGS: 124 02:29:03 -96.384606 13.9154 BFGS: 125 02:29:03 -98.062282 13.8305 BFGS: 126 02:29:03 -99.727426 13.7464 BFGS: 127 02:29:04 -101.380193 13.6629 BFGS: 128 02:29:04 -103.020734 13.5802 BFGS: 129 02:29:06 -104.649199 13.4982 BFGS: 130 02:29:07 -106.265735 13.4170 BFGS: 131 02:29:07 -107.870485 13.3364 BFGS: 132 02:29:08 -109.463594 13.2566 BFGS: 133 02:29:09 -111.045200 13.1775 BFGS: 134 02:29:10 -112.615443 13.0991 BFGS: 135 02:29:10 -114.174458 13.0215 BFGS: 136 02:29:11 -115.722381 12.9446 BFGS: 137 02:29:12 -117.259344 12.8684 BFGS: 138 02:29:12 -118.785479 12.7930 BFGS: 139 02:29:13 -120.300916 12.7183 BFGS: 140 02:29:14 -121.805782 12.6443 BFGS: 141 02:29:15 -123.300205 12.5711 BFGS: 142 02:29:16 -124.784310 12.4986 BFGS: 143 02:29:17 -126.258222 12.4268 BFGS: 144 02:29:17 -127.722063 12.3558 BFGS: 145 02:29:18 -129.175958 12.2856 BFGS: 146 02:29:18 -130.620025 12.2161 BFGS: 147 02:29:19 -132.054386 12.1473 BFGS: 148 02:29:20 -133.479161 12.0793 BFGS: 149 02:29:20 -134.894468 12.0121 BFGS: 150 02:29:21 -136.300426 11.9456 BFGS: 151 02:29:23 -137.697151 11.8799 BFGS: 152 02:29:24 -139.084760 11.8150 BFGS: 153 02:29:24 -140.463371 11.7509 BFGS: 154 02:29:25 -141.833099 11.6875 BFGS: 155 02:29:26 -143.194059 11.6249 BFGS: 156 02:29:26 -144.546366 11.5631 BFGS: 157 02:29:27 -145.890135 11.5021 BFGS: 158 02:29:27 -147.225479 11.4420 BFGS: 159 02:29:28 -148.552512 11.3826 BFGS: 160 02:29:29 -149.871347 11.3240 BFGS: 161 02:29:29 -151.182094 11.2662 BFGS: 162 02:29:30 -152.484866 11.2092 BFGS: 163 02:29:30 -153.779772 11.1530 BFGS: 164 02:29:31 -155.066919 11.0977 BFGS: 165 02:29:32 -156.346414 11.0431 BFGS: 166 02:29:34 -157.618361 10.9894 BFGS: 167 02:29:35 -158.882861 10.9364 BFGS: 168 02:29:36 -160.140012 10.8843 BFGS: 169 02:29:38 -161.389909 10.8329 BFGS: 170 02:29:40 -162.632641 10.7823 BFGS: 171 02:29:41 -163.868294 10.7325 BFGS: 172 02:29:42 -165.096948 10.6834 BFGS: 173 02:29:43 -166.318676 10.6350 BFGS: 174 02:29:43 -167.533545 10.5874 BFGS: 175 02:29:44 -168.741617 10.5404 BFGS: 176 02:29:45 -169.942944 10.4941 BFGS: 177 02:29:46 -171.137574 10.4485 BFGS: 178 02:29:47 -172.325546 10.4034 BFGS: 179 02:29:48 -173.506894 10.3590 BFGS: 180 02:29:49 -174.681648 10.3151 BFGS: 181 02:29:50 -175.849831 10.2717 BFGS: 182 02:29:51 -177.011464 10.2288 BFGS: 183 02:29:53 -178.166566 10.1863 BFGS: 184 02:29:53 -179.315154 10.1443 BFGS: 185 02:29:54 -180.457248 10.1028 BFGS: 186 02:29:55 -181.592866 10.0616 BFGS: 187 02:29:55 -182.722031 10.0207 BFGS: 188 02:29:56 -183.844770 9.9803 BFGS: 189 02:29:56 -184.961109 9.9401 BFGS: 190 02:29:57 -186.071084 9.9003 BFGS: 191 02:29:58 -187.174730 9.8608 BFGS: 192 02:29:59 -188.272088 9.8215 BFGS: 193 02:29:59 -189.363201 9.7825 BFGS: 194 02:30:00 -190.448114 9.7438 BFGS: 195 02:30:01 -191.526876 9.7053 BFGS: 196 02:30:01 -192.599534 9.6670 BFGS: 197 02:30:02 -193.666139 9.6289 BFGS: 198 02:30:03 -194.726739 9.5911 BFGS: 199 02:30:04 -195.781383 9.5534 BFGS: 200 02:30:05 -196.830120 9.5159 BFGS: 201 02:30:05 -197.872994 9.4785 BFGS: 202 02:30:06 -198.910052 9.4413 BFGS: 203 02:30:07 -199.941336 9.4042 BFGS: 204 02:30:07 -200.966889 9.3673 BFGS: 205 02:30:08 -201.986750 9.3304 BFGS: 206 02:30:09 -203.000957 9.2936 BFGS: 207 02:30:10 -204.009548 9.2569 BFGS: 208 02:30:11 -205.012558 9.2203 BFGS: 209 02:30:11 -206.010020 9.1838 BFGS: 210 02:30:12 -207.001968 9.1473 BFGS: 211 02:30:13 -207.988432 9.1109 BFGS: 212 02:30:13 -208.969445 9.0745 BFGS: 213 02:30:14 -209.945036 9.0381 BFGS: 214 02:30:15 -210.915235 9.0018 BFGS: 215 02:30:15 -211.880071 8.9655 BFGS: 216 02:30:16 -212.839572 8.9293 BFGS: 217 02:30:17 -213.793768 8.8931 BFGS: 218 02:30:17 -214.742688 8.8569 BFGS: 219 02:30:17 -215.686358 8.8207 BFGS: 220 02:30:17 -216.624809 8.7846 BFGS: 221 02:30:18 -217.558069 8.7485 BFGS: 222 02:30:18 -218.486165 8.7125 BFGS: 223 02:30:18 -219.409128 8.6765 BFGS: 224 02:30:19 -220.326987 8.6405 BFGS: 225 02:30:20 -221.239769 8.6046 BFGS: 226 02:30:20 -222.147504 8.5687 BFGS: 227 02:30:20 -223.050222 8.5329 BFGS: 228 02:30:21 -223.947951 8.4971 BFGS: 229 02:30:22 -224.840720 8.4614 BFGS: 230 02:30:22 -225.728559 8.4257 BFGS: 231 02:30:23 -226.611494 8.3901 BFGS: 232 02:30:23 -227.489556 8.3545 BFGS: 233 02:30:24 -228.362771 8.3190 BFGS: 234 02:30:24 -229.231167 8.2835 BFGS: 235 02:30:25 -230.094772 8.2481 BFGS: 236 02:30:25 -230.953612 8.2128 BFGS: 237 02:30:26 -231.807713 8.1775 BFGS: 238 02:30:26 -232.657101 8.1423 BFGS: 239 02:30:26 -233.501802 8.1071 BFGS: 240 02:30:27 -234.341840 8.0720 BFGS: 241 02:30:27 -235.177239 8.0370 BFGS: 242 02:30:28 -236.008023 8.0020 BFGS: 243 02:30:28 -236.834217 7.9670 BFGS: 244 02:30:29 -237.655841 7.9321 BFGS: 245 02:30:29 -238.472921 7.8973 BFGS: 246 02:30:31 -239.285476 7.8625 BFGS: 247 02:30:31 -240.093529 7.8278 BFGS: 248 02:30:31 -240.897101 7.7931 BFGS: 249 02:30:31 -241.696214 7.7585 BFGS: 250 02:30:31 -242.490887 7.7239 BFGS: 251 02:30:31 -243.281141 7.6894 BFGS: 252 02:30:32 -244.066997 7.6550 BFGS: 253 02:30:32 -244.848472 7.6205 BFGS: 254 02:30:33 -245.625588 7.5862 BFGS: 255 02:30:33 -246.398362 7.5518 BFGS: 256 02:30:33 -247.166813 7.5176 BFGS: 257 02:30:34 -247.930961 7.4833 BFGS: 258 02:30:34 -248.690823 7.4492 BFGS: 259 02:30:36 -249.446417 7.4150 BFGS: 260 02:30:36 -250.197760 7.3809 BFGS: 261 02:30:37 -250.944872 7.3469 BFGS: 262 02:30:39 -251.687768 7.3129 BFGS: 263 02:30:40 -252.426467 7.2789 BFGS: 264 02:30:41 -253.160985 7.2450 BFGS: 265 02:30:42 -253.891340 7.2111 BFGS: 266 02:30:42 -254.617547 7.1773 BFGS: 267 02:30:43 -255.339625 7.1436 BFGS: 268 02:30:45 -256.057589 7.1098 BFGS: 269 02:30:46 -256.771457 7.0761 BFGS: 270 02:30:46 -257.481244 7.0425 BFGS: 271 02:30:47 -258.186968 7.0089 BFGS: 272 02:30:48 -258.888645 6.9754 BFGS: 273 02:30:49 -259.586290 6.9419 BFGS: 274 02:30:49 -260.279921 6.9084 BFGS: 275 02:30:50 -260.969555 6.8750 BFGS: 276 02:30:51 -261.655206 6.8417 BFGS: 277 02:30:52 -262.336892 6.8084 BFGS: 278 02:30:53 -263.014629 6.7751 BFGS: 279 02:30:53 -263.688433 6.7419 BFGS: 280 02:30:54 -264.358320 6.7088 BFGS: 281 02:30:55 -265.024307 6.6757 BFGS: 282 02:30:55 -265.686410 6.6426 BFGS: 283 02:30:56 -266.344645 6.6096 BFGS: 284 02:30:57 -266.999028 6.5767 BFGS: 285 02:30:58 -267.649576 6.5438 BFGS: 286 02:30:58 -268.296303 6.5109 BFGS: 287 02:30:59 -268.939228 6.4781 BFGS: 288 02:30:59 -269.578365 6.4454 BFGS: 289 02:31:00 -270.213730 6.4127 BFGS: 290 02:31:01 -270.845340 6.3801 BFGS: 291 02:31:02 -271.473210 6.3475 BFGS: 292 02:31:03 -272.097355 6.3150 BFGS: 293 02:31:03 -272.717793 6.2825 BFGS: 294 02:31:04 -273.334537 6.2501 BFGS: 295 02:31:04 -273.947604 6.2178 BFGS: 296 02:31:05 -274.557008 6.1855 BFGS: 297 02:31:06 -275.162766 6.1533 BFGS: 298 02:31:07 -275.764892 6.1211 BFGS: 299 02:31:09 -276.363402 6.0889 BFGS: 300 02:31:10 -276.958311 6.0569 BFGS: 301 02:31:11 -277.549633 6.0249 BFGS: 302 02:31:12 -278.137383 5.9929 BFGS: 303 02:31:13 -278.721577 5.9610 BFGS: 304 02:31:13 -279.302228 5.9292 BFGS: 305 02:31:14 -279.879351 5.8974 BFGS: 306 02:31:17 -280.452960 5.8657 BFGS: 307 02:31:17 -281.023071 5.8340 BFGS: 308 02:31:17 -281.589697 5.8024 BFGS: 309 02:31:18 -282.152852 5.7709 BFGS: 310 02:31:19 -282.712550 5.7394 BFGS: 311 02:31:20 -283.268806 5.7080 BFGS: 312 02:31:21 -283.821633 5.6767 BFGS: 313 02:31:22 -284.371045 5.6454 BFGS: 314 02:31:23 -284.917056 5.6142 BFGS: 315 02:31:24 -285.459680 5.5830 BFGS: 316 02:31:24 -285.998929 5.5519 BFGS: 317 02:31:25 -286.534819 5.5209 BFGS: 318 02:31:25 -287.067362 5.4899 BFGS: 319 02:31:26 -287.596571 5.4590 BFGS: 320 02:31:26 -288.122462 5.4282 BFGS: 321 02:31:27 -288.645045 5.3974 BFGS: 322 02:31:29 -289.164336 5.3667 BFGS: 323 02:31:30 -289.680347 5.3361 BFGS: 324 02:31:30 -290.193092 5.3055 BFGS: 325 02:31:31 -290.702584 5.2750 BFGS: 326 02:31:32 -291.208837 5.2446 BFGS: 327 02:31:34 -291.711863 5.2143 BFGS: 328 02:31:36 -292.211677 5.1840 BFGS: 329 02:31:37 -292.708290 5.1538 BFGS: 330 02:31:38 -293.201718 5.1236 BFGS: 331 02:31:39 -293.691972 5.0936 BFGS: 332 02:31:39 -294.179067 5.0636 BFGS: 333 02:31:39 -294.663015 5.0337 BFGS: 334 02:31:40 -295.143831 5.0038 BFGS: 335 02:31:41 -295.621527 4.9741 BFGS: 336 02:31:42 -296.096118 4.9444 BFGS: 337 02:31:43 -296.567616 4.9148 BFGS: 338 02:31:43 -297.036036 4.8852 BFGS: 339 02:31:45 -297.501390 4.8558 BFGS: 340 02:31:46 -297.963694 4.8264 BFGS: 341 02:31:47 -298.422960 4.7971 BFGS: 342 02:31:47 -298.879202 4.7679 BFGS: 343 02:31:48 -299.332435 4.7388 BFGS: 344 02:31:49 -299.782673 4.7098 BFGS: 345 02:31:50 -300.229930 4.6808 BFGS: 346 02:31:51 -300.674220 4.6519 BFGS: 347 02:31:51 -301.115559 4.6231 BFGS: 348 02:31:51 -301.553959 4.5944 BFGS: 349 02:31:52 -301.989438 4.5658 BFGS: 350 02:31:52 -302.422009 4.5373 BFGS: 351 02:31:53 -302.851687 4.5089 BFGS: 352 02:31:54 -303.278488 4.4805 BFGS: 353 02:31:54 -303.702428 4.4523 BFGS: 354 02:31:54 -304.123522 4.4241 BFGS: 355 02:31:55 -304.541787 4.3960 BFGS: 356 02:31:57 -304.957238 4.3681 BFGS: 357 02:31:59 -305.369893 4.3402 BFGS: 358 02:32:00 -305.779767 4.3124 BFGS: 359 02:32:01 -306.186878 4.2847 BFGS: 360 02:32:02 -306.591243 4.2571 BFGS: 361 02:32:04 -306.992879 4.2296 BFGS: 362 02:32:04 -307.391805 4.2023 BFGS: 363 02:32:06 -307.788039 4.1750 BFGS: 364 02:32:07 -308.181598 4.1478 BFGS: 365 02:32:07 -308.572503 4.1207 BFGS: 366 02:32:08 -308.960770 4.0937 BFGS: 367 02:32:09 -309.346421 4.0668 BFGS: 368 02:32:10 -309.729474 4.0400 BFGS: 369 02:32:11 -310.109949 4.0133 BFGS: 370 02:32:13 -310.487866 3.9867 BFGS: 371 02:32:14 -310.863246 3.9602 BFGS: 372 02:32:14 -311.236108 3.9338 BFGS: 373 02:32:15 -311.606473 3.9075 BFGS: 374 02:32:16 -311.974362 3.8813 BFGS: 375 02:32:16 -312.339796 3.8552 BFGS: 376 02:32:17 -312.702795 3.8292 BFGS: 377 02:32:17 -313.063381 3.8033 BFGS: 378 02:32:19 -313.421573 3.7775 BFGS: 379 02:32:19 -313.777393 3.7518 BFGS: 380 02:32:21 -314.130860 3.7262 BFGS: 381 02:32:21 -314.481995 3.7007 BFGS: 382 02:32:22 -314.830817 3.6752 BFGS: 383 02:32:23 -315.177345 3.6499 BFGS: 384 02:32:24 -315.521599 3.6246 BFGS: 385 02:32:24 -315.863595 3.5994 BFGS: 386 02:32:25 -316.203352 3.5742 BFGS: 387 02:32:26 -316.540886 3.5492 BFGS: 388 02:32:27 -316.876212 3.5242 BFGS: 389 02:32:28 -317.209345 3.4992 BFGS: 390 02:32:29 -317.540297 3.4743 BFGS: 391 02:32:30 -317.869082 3.4495 BFGS: 392 02:32:30 -318.195710 3.4247 BFGS: 393 02:32:31 -318.520190 3.4000 BFGS: 394 02:32:31 -318.842530 3.3753 BFGS: 395 02:32:33 -319.162736 3.3506 BFGS: 396 02:32:34 -319.480814 3.3260 BFGS: 397 02:32:37 -319.796765 3.3014 BFGS: 398 02:32:38 -320.110591 3.2768 BFGS: 399 02:32:39 -320.422291 3.2523 BFGS: 400 02:32:40 -320.731862 3.2277 BFGS: 401 02:32:41 -321.039301 3.2032 BFGS: 402 02:32:42 -321.344600 3.1787 BFGS: 403 02:32:43 -321.647752 3.1542 BFGS: 404 02:32:44 -321.948747 3.1297 BFGS: 405 02:32:45 -322.247574 3.1052 BFGS: 406 02:32:46 -322.544220 3.0807 BFGS: 407 02:32:47 -322.838672 3.0562 BFGS: 408 02:32:50 -323.130915 3.0317 BFGS: 409 02:32:51 -323.420934 3.0072 BFGS: 410 02:32:52 -323.708712 2.9827 BFGS: 411 02:32:54 -323.994235 2.9582 BFGS: 412 02:32:54 -324.277485 2.9337 BFGS: 413 02:32:54 -324.558447 2.9092 BFGS: 414 02:32:55 -324.837105 2.8847 BFGS: 415 02:32:56 -325.113447 2.8603 BFGS: 416 02:32:56 -325.387458 2.8358 BFGS: 417 02:32:57 -325.659126 2.8114 BFGS: 418 02:32:57 -325.928440 2.7870 BFGS: 419 02:32:58 -326.195391 2.7626 BFGS: 420 02:32:58 -326.459971 2.7382 BFGS: 421 02:32:59 -326.722172 2.7139 BFGS: 422 02:33:00 -326.981990 2.6896 BFGS: 423 02:33:01 -327.239422 2.6653 BFGS: 424 02:33:01 -327.494463 2.6410 BFGS: 425 02:33:03 -327.747114 2.6168 BFGS: 426 02:33:03 -327.997373 2.5927 BFGS: 427 02:33:05 -328.245243 2.5685 BFGS: 428 02:33:06 -328.490723 2.5445 BFGS: 429 02:33:07 -328.733818 2.5204 BFGS: 430 02:33:07 -328.974529 2.4964 BFGS: 431 02:33:09 -329.212861 2.4725 BFGS: 432 02:33:11 -329.448819 2.4486 BFGS: 433 02:33:12 -329.682406 2.4248 BFGS: 434 02:33:13 -329.913627 2.4010 BFGS: 435 02:33:16 -330.142488 2.3772 BFGS: 436 02:33:17 -330.368995 2.3536 BFGS: 437 02:33:19 -330.593153 2.3299 BFGS: 438 02:33:20 -330.814968 2.3063 BFGS: 439 02:33:21 -331.034446 2.2828 BFGS: 440 02:33:23 -331.251594 2.2594 BFGS: 441 02:33:24 -331.466418 2.2360 BFGS: 442 02:33:26 -331.678924 2.2126 BFGS: 443 02:33:26 -331.889120 2.1893 BFGS: 444 02:33:28 -332.097012 2.1661 BFGS: 445 02:33:28 -332.302608 2.1429 BFGS: 446 02:33:30 -332.505915 2.1198 BFGS: 447 02:33:31 -332.706940 2.0968 BFGS: 448 02:33:32 -332.905692 2.0738 BFGS: 449 02:33:35 -333.102177 2.0509 BFGS: 450 02:33:36 -333.296405 2.0280 BFGS: 451 02:33:37 -333.488382 2.0052 BFGS: 452 02:33:38 -333.678119 1.9825 BFGS: 453 02:33:39 -333.865622 1.9598 BFGS: 454 02:33:40 -334.050902 1.9372 BFGS: 455 02:33:41 -334.233966 1.9147 BFGS: 456 02:33:42 -334.414825 1.8922 BFGS: 457 02:33:43 -334.593487 1.8698 BFGS: 458 02:33:45 -334.769962 1.8475 BFGS: 459 02:33:46 -334.944259 1.8252 BFGS: 460 02:33:47 -335.116390 1.8030 BFGS: 461 02:33:48 -335.286363 1.7809 BFGS: 462 02:33:49 -335.454188 1.7589 BFGS: 463 02:33:51 -335.619878 1.7369 BFGS: 464 02:33:53 -335.783441 1.7150 BFGS: 465 02:33:53 -335.944888 1.6931 BFGS: 466 02:33:54 -336.104232 1.6714 BFGS: 467 02:33:55 -336.261482 1.6497 BFGS: 468 02:33:56 -336.416651 1.6281 BFGS: 469 02:33:56 -336.569750 1.6066 BFGS: 470 02:33:57 -336.720789 1.5851 BFGS: 471 02:33:58 -336.869783 1.5637 BFGS: 472 02:33:58 -337.016741 1.5424 BFGS: 473 02:33:59 -337.161677 1.5212 BFGS: 474 02:33:59 -337.304603 1.5001 BFGS: 475 02:33:59 -337.445531 1.4790 BFGS: 476 02:34:00 -337.584475 1.4581 BFGS: 477 02:34:00 -337.721447 1.4372 BFGS: 478 02:34:01 -337.856460 1.4164 BFGS: 479 02:34:03 -337.989527 1.3957 BFGS: 480 02:34:03 -338.120662 1.3750 BFGS: 481 02:34:03 -338.249879 1.3545 BFGS: 482 02:34:03 -338.377190 1.3340 BFGS: 483 02:34:03 -338.502611 1.3137 BFGS: 484 02:34:04 -338.626155 1.2934 BFGS: 485 02:34:05 -338.747837 1.2732 BFGS: 486 02:34:05 -338.867670 1.2531 BFGS: 487 02:34:07 -338.985670 1.2331 BFGS: 488 02:34:08 -339.101852 1.2132 BFGS: 489 02:34:09 -339.216230 1.1934 BFGS: 490 02:34:10 -339.328820 1.1737 BFGS: 491 02:34:12 -339.439637 1.1541 BFGS: 492 02:34:13 -339.548697 1.1346 BFGS: 493 02:34:14 -339.656015 1.1153 BFGS: 494 02:34:14 -339.761608 1.0960 BFGS: 495 02:34:15 -339.865492 1.0768 BFGS: 496 02:34:16 -339.967683 1.0577 BFGS: 497 02:34:17 -340.068198 1.0388 BFGS: 498 02:34:17 -340.167054 1.0200 BFGS: 499 02:34:19 -340.264267 1.0012 BFGS: 500 02:34:20 -340.359855 0.9826 BFGS: 501 02:34:21 -340.453836 0.9642 BFGS: 502 02:34:22 -340.546226 0.9458 BFGS: 503 02:34:23 -340.637044 0.9276 BFGS: 504 02:34:24 -340.726307 0.9095 BFGS: 505 02:34:24 -340.814033 0.8915 BFGS: 506 02:34:25 -340.900239 0.8736 BFGS: 507 02:34:26 -340.984945 0.8559 BFGS: 508 02:34:27 -341.068167 0.8383 BFGS: 509 02:34:28 -341.149922 0.8208 BFGS: 510 02:34:29 -341.230229 0.8035 BFGS: 511 02:34:30 -341.309104 0.7863 BFGS: 512 02:34:32 -341.386564 0.7692 BFGS: 513 02:34:34 -341.462624 0.7523 BFGS: 514 02:34:35 -341.537300 0.7355 BFGS: 515 02:34:36 -341.610605 0.7189 BFGS: 516 02:34:37 -341.682553 0.7023 BFGS: 517 02:34:38 -341.753156 0.6859 BFGS: 518 02:34:39 -341.822423 0.6697 BFGS: 519 02:34:40 -341.890362 0.6535 BFGS: 520 02:34:41 -341.956981 0.6375 BFGS: 521 02:34:42 -342.022283 0.6216 BFGS: 522 02:34:43 -342.086271 0.6058 BFGS: 523 02:34:44 -342.148942 0.5901 BFGS: 524 02:34:45 -342.210294 0.5745 BFGS: 525 02:34:48 -342.270320 0.5590 BFGS: 526 02:34:48 -342.329009 0.5436 BFGS: 527 02:34:49 -342.386349 0.5282 BFGS: 528 02:34:50 -342.442324 0.5129 BFGS: 529 02:34:50 -342.496915 0.4977 BFGS: 530 02:34:51 -342.550099 0.4825 BFGS: 531 02:34:52 -342.601854 0.4674 BFGS: 532 02:34:53 -342.652153 0.4523 BFGS: 533 02:34:53 -342.700967 0.4372 BFGS: 534 02:34:55 -342.748268 0.4221 BFGS: 535 02:34:56 -342.794027 0.4070 BFGS: 536 02:34:57 -342.838216 0.3919 BFGS: 537 02:34:58 -342.880805 0.3769 BFGS: 538 02:34:59 -342.921770 0.3618 BFGS: 539 02:35:00 -342.961087 0.3466 BFGS: 540 02:35:01 -342.998736 0.3315 BFGS: 541 02:35:01 -343.034699 0.3164 BFGS: 542 02:35:03 -343.068964 0.3012 BFGS: 543 02:35:03 -343.101523 0.2861 BFGS: 544 02:35:03 -343.132372 0.2709 BFGS: 545 02:35:04 -343.161512 0.2558 BFGS: 546 02:35:05 -343.188949 0.2406 BFGS: 547 02:35:06 -343.214693 0.2255 BFGS: 548 02:35:07 -343.238760 0.2104 BFGS: 549 02:35:08 -343.261169 0.1954 BFGS: 550 02:35:09 -343.281944 0.1803 BFGS: 551 02:35:09 -343.301113 0.1654 BFGS: 552 02:35:10 -343.318709 0.1505 BFGS: 553 02:35:11 -343.334767 0.1358 BFGS: 554 02:35:11 -343.349327 0.1211 BFGS: 555 02:35:12 -343.362434 0.1127 BFGS: 556 02:35:13 -343.374139 0.1123 BFGS: 557 02:35:14 -343.384498 0.1143 BFGS: 558 02:35:16 -343.393574 0.1205 BFGS: 559 02:35:16 -343.401442 0.1266 BFGS: 560 02:35:17 -343.408192 0.1322 BFGS: 561 02:35:18 -343.413936 0.1375 BFGS: 562 02:35:19 -343.418823 0.1423 BFGS: 563 02:35:19 -343.423061 0.1463 BFGS: 564 02:35:20 -343.426962 0.1493 BFGS: 565 02:35:21 -343.431028 0.1504 BFGS: 566 02:35:21 -343.436153 0.1479 BFGS: 567 02:35:22 -343.442968 0.1376 BFGS: 568 02:35:22 -343.449721 0.1196 BFGS: 569 02:35:23 -343.453869 0.1041 BFGS: 570 02:35:24 -343.455791 0.0935 BFGS: 571 02:35:24 -343.456574 0.0878 BFGS: 572 02:35:25 -343.457338 0.0834 BFGS: 573 02:35:26 -343.458972 0.0744 BFGS: 574 02:35:27 -343.460572 0.0653 BFGS: 575 02:35:28 -343.461678 0.0596 BFGS: 576 02:35:29 -343.462299 0.0580 BFGS: 577 02:35:29 -343.463087 0.0567 BFGS: 578 02:35:31 -343.464702 0.0533 BFGS: 579 02:35:31 -343.467334 0.0475 BFGS: 580 02:35:32 -343.471067 0.0443 BFGS: 581 02:35:34 -343.474510 0.0329 BFGS: 582 02:35:35 -343.476165 0.0191 BFGS: 583 02:35:37 -343.476792 0.0168 BFGS: 584 02:35:39 -343.477305 0.0145 BFGS: 585 02:35:39 -343.477788 0.0124 BFGS: 586 02:35:40 -343.478183 0.0086 BFGS: 587 02:35:40 -343.478394 0.0094 BFGS: 588 02:35:41 -343.478532 0.0094 BFGS: 589 02:35:42 -343.478664 0.0072 BFGS: 590 02:35:42 -343.478765 0.0047 BFGS: 591 02:35:43 -343.478811 0.0046 BFGS: 592 02:35:44 -343.478835 0.0047 BFGS: 593 02:35:45 -343.478862 0.0046 BFGS: 594 02:35:46 -343.478902 0.0042 BFGS: 595 02:35:48 -343.478939 0.0036 BFGS: 596 02:35:48 -343.478961 0.0034 BFGS: 597 02:35:49 -343.478972 0.0028 BFGS: 598 02:35:50 -343.478979 0.0031 BFGS: 599 02:35:50 -343.478983 0.0031 BFGS: 600 02:35:50 -343.478986 0.0029 BFGS: 601 02:35:51 -343.478987 0.0027 BFGS: 602 02:35:51 -343.478989 0.0028 BFGS: 603 02:35:52 -343.478992 0.0031 BFGS: 604 02:35:52 -343.478996 0.0034 BFGS: 605 02:35:53 -343.479000 0.0035 BFGS: 606 02:35:53 -343.479004 0.0035 BFGS: 607 02:35:54 -343.479008 0.0032 BFGS: 608 02:35:55 -343.479013 0.0029 BFGS: 609 02:35:56 -343.479017 0.0026 BFGS: 610 02:35:56 -343.479021 0.0026 BFGS: 611 02:35:57 -343.479024 0.0027 BFGS: 612 02:35:58 -343.479025 0.0029 BFGS: 613 02:35:59 -343.479026 0.0030 BFGS: 614 02:36:00 -343.479026 0.0030 BFGS: 615 02:36:01 -343.479027 0.0028 BFGS: 616 02:36:02 -343.479029 0.0024 BFGS: 617 02:36:03 -343.479031 0.0017 BFGS: 618 02:36:04 -343.479034 0.0012 BFGS: 619 02:36:04 -343.479036 0.0009 BFGS: 620 02:36:05 -343.479037 0.0005 BFGS: 621 02:36:05 -343.479037 0.0002 BFGS: 622 02:36:06 -343.479038 0.0001 BFGS: 623 02:36:07 -343.479038 0.0000 BFGS: 624 02:36:07 -343.479038 0.0000 BFGS: 625 02:36:08 -343.479038 0.0000 BFGS: 626 02:36:09 -343.479038 0.0000 BFGS: 627 02:36:10 -343.479038 0.0000 BFGS: 628 02:36:12 -343.479038 0.0000 BFGS: 629 02:36:13 -343.479038 0.0000 BFGS: 630 02:36:15 -343.479038 0.0000 Minimization converged after 630 steps. Maximum force component: 2.383494651444379e-09 eV/Angstrom Maximum stress component: 3.865294260388942e-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 = [[0.37222736 0.6651122 0.83198303] [0.62777264 0.3348878 0.83198303] [0.62777264 0.6651122 0.16801697] [0.37222736 0.3348878 0.16801697] [0.87777264 0.5848878 0.41801697] [0.62222736 0.9151122 0.41801697] [0.62222736 0.5848878 0.08198303] [0.87777264 0.9151122 0.08198303] [0.37222736 0.1651122 0.33198303] [0.62777264 0.8348878 0.33198303] [0.62777264 0.1651122 0.66801697] [0.37222736 0.8348878 0.66801697] [0.87777264 0.0848878 0.91801697] [0.62222736 0.4151122 0.91801697] [0.62222736 0.0848878 0.58198303] [0.87777264 0.4151122 0.58198303] [0.87222736 0.6651122 0.33198303] [0.12777264 0.3348878 0.33198303] [0.12777264 0.6651122 0.66801697] [0.87222736 0.3348878 0.66801697] [0.37777264 0.5848878 0.91801697] [0.12222736 0.9151122 0.91801697] [0.12222736 0.5848878 0.58198303] [0.37777264 0.9151122 0.58198303] [0.87222736 0.1651122 0.83198303] [0.12777264 0.8348878 0.83198303] [0.12777264 0.1651122 0.16801697] [0.87222736 0.8348878 0.16801697] [0.37777264 0.0848878 0.41801697] [0.12222736 0.4151122 0.41801697] [0.12222736 0.0848878 0.08198303] [0.37777264 0.4151122 0.08198303] [0.4536161 0.03810312 0.95820188] [0.5463839 0.96189688 0.95820188] [0.5463839 0.03810312 0.04179812] [0.4536161 0.96189688 0.04179812] [0.7963839 0.21189688 0.29179812] [0.7036161 0.28810312 0.29179812] [0.7036161 0.21189688 0.20820188] [0.7963839 0.28810312 0.20820188] [0.4536161 0.53810312 0.45820188] [0.5463839 0.46189688 0.45820188] [0.5463839 0.53810312 0.54179812] [0.4536161 0.46189688 0.54179812] [0.7963839 0.71189688 0.79179812] [0.7036161 0.78810312 0.79179812] [0.7036161 0.71189688 0.70820188] [0.7963839 0.78810312 0.70820188] [0.9536161 0.03810312 0.45820188] [0.0463839 0.96189688 0.45820188] [0.0463839 0.03810312 0.54179812] [0.9536161 0.96189688 0.54179812] [0.2963839 0.21189688 0.79179812] [0.2036161 0.28810312 0.79179812] [0.2036161 0.21189688 0.70820188] [0.2963839 0.28810312 0.70820188] [0.9536161 0.53810312 0.95820188] [0.0463839 0.46189688 0.95820188] [0.0463839 0.53810312 0.04179812] [0.9536161 0.46189688 0.04179812] [0.2963839 0.71189688 0.29179812] [0.2036161 0.78810312 0.29179812] [0.2036161 0.71189688 0.20820188] [0.2963839 0.78810312 0.20820188] [0.79541856 0.66870861 0.87981507] [0.20458144 0.33129139 0.87981507] [0.20458144 0.66870861 0.12018493] [0.79541856 0.33129139 0.12018493] [0.45458144 0.58129139 0.37018493] [0.04541856 0.91870861 0.37018493] [0.04541856 0.58129139 0.12981507] [0.45458144 0.91870861 0.12981507] [0.79541856 0.16870861 0.37981507] [0.20458144 0.83129139 0.37981507] [0.20458144 0.16870861 0.62018493] [0.79541856 0.83129139 0.62018493] [0.45458144 0.08129139 0.87018493] [0.04541856 0.41870861 0.87018493] [0.04541856 0.08129139 0.62981507] [0.45458144 0.41870861 0.62981507] [0.29541856 0.66870861 0.37981507] [0.70458144 0.33129139 0.37981507] [0.70458144 0.66870861 0.62018493] [0.29541856 0.33129139 0.62018493] [0.95458144 0.58129139 0.87018493] [0.54541856 0.91870861 0.87018493] [0.54541856 0.58129139 0.62981507] [0.95458144 0.91870861 0.62981507] [0.29541856 0.16870861 0.87981507] [0.70458144 0.83129139 0.87981507] [0.70458144 0.16870861 0.12018493] [0.29541856 0.83129139 0.12018493] [0.95458144 0.08129139 0.37018493] [0.54541856 0.41870861 0.37018493] [0.54541856 0.08129139 0.12981507] [0.95458144 0.41870861 0.12981507] [0.7968862 0.7330239 0.03893989] [0.2031138 0.2669761 0.03893989] [0.2031138 0.7330239 0.96106011] [0.7968862 0.2669761 0.96106011] [0.4531138 0.5169761 0.21106011] [0.0468862 0.9830239 0.21106011] [0.0468862 0.5169761 0.28893989] [0.4531138 0.9830239 0.28893989] [0.7968862 0.2330239 0.53893989] [0.2031138 0.7669761 0.53893989] [0.2031138 0.2330239 0.46106011] [0.7968862 0.7669761 0.46106011] [0.4531138 0.0169761 0.71106011] [0.0468862 0.4830239 0.71106011] [0.0468862 0.0169761 0.78893989] [0.4531138 0.4830239 0.78893989] [0.2968862 0.7330239 0.53893989] [0.7031138 0.2669761 0.53893989] [0.7031138 0.7330239 0.46106011] [0.2968862 0.2669761 0.46106011] [0.9531138 0.5169761 0.71106011] [0.5468862 0.9830239 0.71106011] [0.5468862 0.5169761 0.78893989] [0.9531138 0.9830239 0.78893989] [0.2968862 0.2330239 0.03893989] [0.7031138 0.7669761 0.03893989] [0.7031138 0.2330239 0.96106011] [0.2968862 0.7669761 0.96106011] [0.9531138 0.0169761 0.21106011] [0.5468862 0.4830239 0.21106011] [0.5468862 0.0169761 0.28893989] [0.9531138 0.4830239 0.28893989]] cellpar = Cell([32.40721037474425, 3.183447928115824, 36.0524374544899]) forces = [[-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [-4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 1.30554219e-09] [ 4.54089455e-10 -3.55618056e-10 1.30554219e-09] [-4.54089455e-10 3.55618056e-10 1.30554219e-09] [-4.54089455e-10 -3.55618056e-10 -1.30554219e-09] [ 4.54089455e-10 3.55618056e-10 -1.30554219e-09] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [-2.38349465e-09 -6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 6.82364901e-11 -6.60087335e-10] [ 2.38349465e-09 -6.82364901e-11 6.60087335e-10] [-2.38349465e-09 6.82364901e-11 6.60087335e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 7.77656631e-10] [ 1.35792337e-09 2.29156200e-10 7.77656631e-10] [-1.35792337e-09 -2.29156200e-10 7.77656631e-10] [-1.35792337e-09 2.29156200e-10 -7.77656631e-10] [ 1.35792337e-09 -2.29156200e-10 -7.77656631e-10] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 7.58908114e-11] [-4.41164845e-10 1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 -1.05705255e-10 7.58908114e-11] [ 4.41164845e-10 1.05705255e-10 -7.58908114e-11] [-4.41164845e-10 -1.05705255e-10 -7.58908114e-11]] stress = [-9.63433879e-12 -3.86529426e-11 -2.47181528e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.6834299814155855 =============================================== ==== 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 02:36:49 844.355283 38.1290 BFGS: 1 02:36:50 632.904622 32.3988 BFGS: 2 02:36:50 473.492563 27.8716 BFGS: 3 02:36:51 338.371245 23.9770 BFGS: 4 02:36:52 238.138364 20.7177 BFGS: 5 02:36:52 170.774199 18.4668 BFGS: 6 02:36:53 121.364374 16.8476 BFGS: 7 02:36:53 83.819795 15.5608 BFGS: 8 02:36:55 53.965550 14.5230 BFGS: 9 02:36:56 29.754466 13.6550 BFGS: 10 02:36:57 9.723442 12.9181 BFGS: 11 02:36:58 -7.101520 12.2822 BFGS: 12 02:36:59 -21.440148 11.7266 BFGS: 13 02:37:00 -33.821732 11.3694 BFGS: 14 02:37:02 -44.643038 11.2870 BFGS: 15 02:37:04 -54.203825 11.2097 BFGS: 16 02:37:06 -62.733283 11.1363 BFGS: 17 02:37:09 -70.408803 11.0661 BFGS: 18 02:37:10 -77.369447 10.9984 BFGS: 19 02:37:12 -83.725594 10.9329 BFGS: 20 02:37:14 -89.565894 10.8694 BFGS: 21 02:37:15 -94.962320 10.8075 BFGS: 22 02:37:16 -99.973892 10.7473 BFGS: 23 02:37:17 -104.649452 10.6885 BFGS: 24 02:37:18 -109.029768 10.6311 BFGS: 25 02:37:18 -113.149134 10.5750 BFGS: 26 02:37:19 -117.036622 10.5201 BFGS: 27 02:37:20 -120.717049 10.4664 BFGS: 28 02:37:21 -124.211742 10.4139 BFGS: 29 02:37:22 -127.539152 10.3624 BFGS: 30 02:37:23 -130.715338 10.3120 BFGS: 31 02:37:23 -133.754354 10.2627 BFGS: 32 02:37:24 -136.668571 10.2142 BFGS: 33 02:37:25 -139.468931 10.1668 BFGS: 34 02:37:26 -142.165156 10.1202 BFGS: 35 02:37:27 -144.765920 10.0745 BFGS: 36 02:37:27 -147.278995 10.0296 BFGS: 37 02:37:28 -149.711359 9.9856 BFGS: 38 02:37:29 -152.069301 9.9423 BFGS: 39 02:37:29 -154.358500 9.8998 BFGS: 40 02:37:31 -156.584089 9.8579 BFGS: 41 02:37:33 -158.750713 9.8168 BFGS: 42 02:37:34 -160.862581 9.7762 BFGS: 43 02:37:36 -162.923498 9.7362 BFGS: 44 02:37:37 -164.936906 9.6968 BFGS: 45 02:37:37 -166.905912 9.6578 BFGS: 46 02:37:38 -168.833311 9.6192 BFGS: 47 02:37:40 -170.721615 9.5810 BFGS: 48 02:37:41 -172.573070 9.5431 BFGS: 49 02:37:43 -174.389680 9.5054 BFGS: 50 02:37:44 -176.173226 9.4679 BFGS: 51 02:37:45 -177.925287 9.4305 BFGS: 52 02:37:46 -179.647256 9.3931 BFGS: 53 02:37:47 -181.340369 9.3558 BFGS: 54 02:37:48 -183.005714 9.3184 BFGS: 55 02:37:49 -184.644263 9.2809 BFGS: 56 02:37:49 -186.256878 9.2433 BFGS: 57 02:37:50 -187.844343 9.2056 BFGS: 58 02:37:51 -189.407367 9.1676 BFGS: 59 02:37:51 -190.946609 9.1295 BFGS: 60 02:37:52 -192.462685 9.0912 BFGS: 61 02:37:53 -193.956181 9.0526 BFGS: 62 02:37:53 -195.427659 9.0139 BFGS: 63 02:37:54 -196.877662 8.9749 BFGS: 64 02:37:56 -198.306724 8.9358 BFGS: 65 02:37:57 -199.715366 8.8965 BFGS: 66 02:37:58 -201.104098 8.8570 BFGS: 67 02:37:58 -202.473424 8.8174 BFGS: 68 02:37:59 -203.823836 8.7777 BFGS: 69 02:38:00 -205.155817 8.7378 BFGS: 70 02:38:01 -206.469839 8.6977 BFGS: 71 02:38:03 -207.766360 8.6576 BFGS: 72 02:38:04 -209.045828 8.6174 BFGS: 73 02:38:05 -210.308674 8.5771 BFGS: 74 02:38:06 -211.555318 8.5367 BFGS: 75 02:38:08 -212.786164 8.4962 BFGS: 76 02:38:09 -214.001602 8.4557 BFGS: 77 02:38:10 -215.202010 8.4151 BFGS: 78 02:38:10 -216.387749 8.3745 BFGS: 79 02:38:10 -217.559171 8.3338 BFGS: 80 02:38:11 -218.716610 8.2930 BFGS: 81 02:38:12 -219.860393 8.2522 BFGS: 82 02:38:13 -220.990833 8.2114 BFGS: 83 02:38:15 -222.108230 8.1706 BFGS: 84 02:38:17 -223.212875 8.1297 BFGS: 85 02:38:18 -224.305050 8.0889 BFGS: 86 02:38:19 -225.385025 8.0480 BFGS: 87 02:38:20 -226.453059 8.0071 BFGS: 88 02:38:21 -227.509405 7.9662 BFGS: 89 02:38:23 -228.554306 7.9253 BFGS: 90 02:38:24 -229.587996 7.8845 BFGS: 91 02:38:26 -230.610699 7.8436 BFGS: 92 02:38:27 -231.622634 7.8028 BFGS: 93 02:38:29 -232.624010 7.7620 BFGS: 94 02:38:30 -233.615031 7.7212 BFGS: 95 02:38:31 -234.595889 7.6804 BFGS: 96 02:38:33 -235.566775 7.6397 BFGS: 97 02:38:34 -236.527868 7.5990 BFGS: 98 02:38:36 -237.479344 7.5584 BFGS: 99 02:38:38 -238.421369 7.5177 BFGS: 100 02:38:39 -239.354108 7.4772 BFGS: 101 02:38:40 -240.277716 7.4367 BFGS: 102 02:38:41 -241.192343 7.3962 BFGS: 103 02:38:43 -242.098135 7.3558 BFGS: 104 02:38:44 -242.995233 7.3154 BFGS: 105 02:38:45 -243.883772 7.2751 BFGS: 106 02:38:46 -244.763882 7.2349 BFGS: 107 02:38:46 -245.635690 7.1947 BFGS: 108 02:38:47 -246.499319 7.1545 BFGS: 109 02:38:49 -247.354885 7.1145 BFGS: 110 02:38:49 -248.202503 7.0745 BFGS: 111 02:38:50 -249.042285 7.0345 BFGS: 112 02:38:52 -249.874336 6.9946 BFGS: 113 02:38:54 -250.698761 6.9548 BFGS: 114 02:38:54 -251.515661 6.9150 BFGS: 115 02:38:55 -252.325133 6.8753 BFGS: 116 02:38:57 -253.127272 6.8357 BFGS: 117 02:38:58 -253.922171 6.7962 BFGS: 118 02:39:00 -254.709917 6.7567 BFGS: 119 02:39:02 -255.490599 6.7173 BFGS: 120 02:39:04 -256.264302 6.6779 BFGS: 121 02:39:04 -257.031107 6.6387 BFGS: 122 02:39:05 -257.791094 6.5995 BFGS: 123 02:39:06 -258.544342 6.5603 BFGS: 124 02:39:06 -259.290927 6.5213 BFGS: 125 02:39:07 -260.030923 6.4823 BFGS: 126 02:39:09 -260.764402 6.4434 BFGS: 127 02:39:09 -261.491435 6.4046 BFGS: 128 02:39:10 -262.212090 6.3658 BFGS: 129 02:39:11 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498 02:44:55 -325.047687 0.1748 BFGS: 499 02:44:56 -325.055990 0.1747 BFGS: 500 02:44:57 -325.064291 0.1746 BFGS: 501 02:44:59 -325.072591 0.1745 BFGS: 502 02:45:00 -325.080890 0.1743 BFGS: 503 02:45:01 -325.089188 0.1741 BFGS: 504 02:45:04 -325.097485 0.1740 BFGS: 505 02:45:04 -325.105782 0.1738 BFGS: 506 02:45:06 -325.114079 0.1736 BFGS: 507 02:45:06 -325.122376 0.1733 BFGS: 508 02:45:08 -325.130675 0.1731 BFGS: 509 02:45:10 -325.138976 0.1729 BFGS: 510 02:45:11 -325.147281 0.1727 BFGS: 511 02:45:12 -325.155590 0.1724 BFGS: 512 02:45:14 -325.163906 0.1722 BFGS: 513 02:45:15 -325.172229 0.1719 BFGS: 514 02:45:15 -325.180561 0.1717 BFGS: 515 02:45:15 -325.188905 0.1714 BFGS: 516 02:45:15 -325.197263 0.1712 BFGS: 517 02:45:15 -325.205637 0.1710 BFGS: 518 02:45:16 -325.214031 0.1708 BFGS: 519 02:45:17 -325.222448 0.1705 BFGS: 520 02:45:17 -325.230891 0.1704 BFGS: 521 02:45:18 -325.239365 0.1710 BFGS: 522 02:45:19 -325.247874 0.1728 BFGS: 523 02:45:20 -325.256422 0.1745 BFGS: 524 02:45:21 -325.265017 0.1763 BFGS: 525 02:45:22 -325.273663 0.1782 BFGS: 526 02:45:23 -325.282368 0.1801 BFGS: 527 02:45:23 -325.291139 0.1820 BFGS: 528 02:45:24 -325.299985 0.1840 BFGS: 529 02:45:26 -325.308914 0.1861 BFGS: 530 02:45:27 -325.317937 0.1883 BFGS: 531 02:45:28 -325.327064 0.1905 BFGS: 532 02:45:29 -325.336308 0.1928 BFGS: 533 02:45:31 -325.345679 0.1952 BFGS: 534 02:45:32 -325.355191 0.1976 BFGS: 535 02:45:33 -325.364850 0.2002 BFGS: 536 02:45:34 -325.374612 0.2028 BFGS: 537 02:45:35 -325.384689 0.2056 BFGS: 538 02:45:37 -325.395300 0.2086 BFGS: 539 02:45:39 -325.406687 0.2119 BFGS: 540 02:45:40 -325.419146 0.2156 BFGS: 541 02:45:41 -325.433059 0.2198 BFGS: 542 02:45:42 -325.448963 0.2247 BFGS: 543 02:45:43 -325.467652 0.2306 BFGS: 544 02:45:44 -325.490386 0.2379 BFGS: 545 02:45:44 -325.519301 0.2470 BFGS: 546 02:45:45 -325.558230 0.2587 BFGS: 547 02:45:46 -325.614286 0.2740 BFGS: 548 02:45:47 -325.700171 0.2938 BFGS: 549 02:45:47 -325.835585 0.3182 BFGS: 550 02:45:48 -326.046816 0.3461 BFGS: 551 02:45:49 -326.368723 0.3803 BFGS: 552 02:45:49 -326.847249 0.4380 BFGS: 553 02:45:49 -327.535352 0.5031 BFGS: 554 02:45:50 -328.462794 0.5713 BFGS: 555 02:45:50 -329.411951 0.6207 BFGS: 556 02:45:51 -329.957402 0.6304 BFGS: 557 02:45:52 -330.327733 0.6252 BFGS: 558 02:45:52 -330.624604 0.6134 BFGS: 559 02:45:54 -330.877596 0.5974 BFGS: 560 02:45:55 -331.101872 0.5781 BFGS: 561 02:45:56 -331.306064 0.5558 BFGS: 562 02:45:56 -331.495982 0.5308 BFGS: 563 02:45:57 -331.675871 0.5028 BFGS: 564 02:45:59 -331.849214 0.4714 BFGS: 565 02:46:00 -332.019205 0.4360 BFGS: 566 02:46:01 -332.189206 0.3955 BFGS: 567 02:46:02 -332.363278 0.3482 BFGS: 568 02:46:03 -332.547076 0.3047 BFGS: 569 02:46:04 -332.743617 0.3300 BFGS: 570 02:46:06 -332.913529 0.3565 BFGS: 571 02:46:07 -333.063766 0.3802 BFGS: 572 02:46:09 -333.200303 0.4011 BFGS: 573 02:46:09 -333.327973 0.4197 BFGS: 574 02:46:11 -333.450745 0.4362 BFGS: 575 02:46:12 -333.572298 0.4508 BFGS: 576 02:46:13 -333.701004 0.4637 BFGS: 577 02:46:14 -333.840618 0.4743 BFGS: 578 02:46:15 -334.003981 0.4828 BFGS: 579 02:46:16 -334.198759 0.4893 BFGS: 580 02:46:17 -334.439470 0.4947 BFGS: 581 02:46:18 -334.731980 0.5066 BFGS: 582 02:46:19 -335.073858 0.5115 BFGS: 583 02:46:20 -335.444054 0.5201 BFGS: 584 02:46:22 -335.810846 0.5605 BFGS: 585 02:46:22 -336.194333 0.6083 BFGS: 586 02:46:23 -336.520064 0.6648 BFGS: 587 02:46:24 -336.800015 0.7085 BFGS: 588 02:46:24 -336.994168 0.7636 BFGS: 589 02:46:25 -337.154663 0.7697 BFGS: 590 02:46:25 -337.278816 0.7952 BFGS: 591 02:46:26 -337.390850 0.7887 BFGS: 592 02:46:27 -337.496112 0.7754 BFGS: 593 02:46:27 -337.583085 0.7560 BFGS: 594 02:46:29 -337.655475 0.7365 BFGS: 595 02:46:29 -337.718322 0.7176 BFGS: 596 02:46:30 -337.775093 0.6997 BFGS: 597 02:46:31 -337.827379 0.6865 BFGS: 598 02:46:31 -337.876211 0.6763 BFGS: 599 02:46:32 -337.922240 0.6658 BFGS: 600 02:46:33 -337.965919 0.6549 BFGS: 601 02:46:34 -338.007575 0.6439 BFGS: 602 02:46:34 -338.047452 0.6326 BFGS: 603 02:46:34 -338.085739 0.6213 BFGS: 604 02:46:35 -338.122584 0.6098 BFGS: 605 02:46:36 -338.158105 0.5982 BFGS: 606 02:46:36 -338.192402 0.5866 BFGS: 607 02:46:37 -338.225554 0.5748 BFGS: 608 02:46:38 -338.257631 0.5630 BFGS: 609 02:46:38 -338.288690 0.5512 BFGS: 610 02:46:39 -338.318782 0.5392 BFGS: 611 02:46:39 -338.347950 0.5272 BFGS: 612 02:46:40 -338.376232 0.5152 BFGS: 613 02:46:42 -338.403661 0.5031 BFGS: 614 02:46:42 -338.430267 0.4910 BFGS: 615 02:46:43 -338.456077 0.4789 BFGS: 616 02:46:44 -338.481113 0.4666 BFGS: 617 02:46:45 -338.505397 0.4544 BFGS: 618 02:46:46 -338.528947 0.4421 BFGS: 619 02:46:47 -338.551782 0.4297 BFGS: 620 02:46:48 -338.573916 0.4173 BFGS: 621 02:46:48 -338.595364 0.4048 BFGS: 622 02:46:50 -338.616137 0.3923 BFGS: 623 02:46:52 -338.636247 0.3798 BFGS: 624 02:46:52 -338.655704 0.3672 BFGS: 625 02:46:53 -338.674517 0.3545 BFGS: 626 02:46:54 -338.692695 0.3417 BFGS: 627 02:46:54 -338.710243 0.3289 BFGS: 628 02:46:57 -338.727170 0.3161 BFGS: 629 02:46:59 -338.743480 0.3031 BFGS: 630 02:47:00 -338.759177 0.2917 BFGS: 631 02:47:01 -338.774266 0.2814 BFGS: 632 02:47:02 -338.788750 0.2710 BFGS: 633 02:47:02 -338.802632 0.2606 BFGS: 634 02:47:03 -338.815912 0.2502 BFGS: 635 02:47:03 -338.828594 0.2398 BFGS: 636 02:47:03 -338.840677 0.2293 BFGS: 637 02:47:04 -338.852161 0.2188 BFGS: 638 02:47:05 -338.863046 0.2082 BFGS: 639 02:47:05 -338.873331 0.1976 BFGS: 640 02:47:06 -338.883014 0.1869 BFGS: 641 02:47:07 -338.892094 0.1762 BFGS: 642 02:47:08 -338.900567 0.1654 BFGS: 643 02:47:08 -338.908432 0.1557 BFGS: 644 02:47:10 -338.915686 0.1457 BFGS: 645 02:47:11 -338.922325 0.1355 BFGS: 646 02:47:12 -338.928349 0.1251 BFGS: 647 02:47:13 -338.933759 0.1143 BFGS: 648 02:47:13 -338.938561 0.1031 BFGS: 649 02:47:14 -338.942772 0.0913 BFGS: 650 02:47:15 -338.946438 0.0786 BFGS: 651 02:47:16 -338.949690 0.0643 BFGS: 652 02:47:17 -338.953003 0.0481 BFGS: 653 02:47:18 -338.956130 0.0571 BFGS: 654 02:47:19 -338.961732 0.0650 BFGS: 655 02:47:19 -338.966815 0.0652 BFGS: 656 02:47:20 -338.970849 0.0620 BFGS: 657 02:47:21 -338.974347 0.0573 BFGS: 658 02:47:22 -338.977467 0.0519 BFGS: 659 02:47:23 -338.980284 0.0462 BFGS: 660 02:47:24 -338.982846 0.0405 BFGS: 661 02:47:25 -338.985194 0.0386 BFGS: 662 02:47:26 -338.987362 0.0421 BFGS: 663 02:47:28 -338.989383 0.0454 BFGS: 664 02:47:29 -338.991289 0.0484 BFGS: 665 02:47:30 -338.993106 0.0511 BFGS: 666 02:47:31 -338.994860 0.0534 BFGS: 667 02:47:33 -338.996573 0.0553 BFGS: 668 02:47:34 -338.998263 0.0569 BFGS: 669 02:47:35 -338.999945 0.0581 BFGS: 670 02:47:36 -339.001632 0.0588 BFGS: 671 02:47:37 -339.003331 0.0592 BFGS: 672 02:47:37 -339.005050 0.0591 BFGS: 673 02:47:38 -339.006790 0.0586 BFGS: 674 02:47:39 -339.008553 0.0576 BFGS: 675 02:47:40 -339.010336 0.0562 BFGS: 676 02:47:40 -339.012133 0.0543 BFGS: 677 02:47:41 -339.013936 0.0518 BFGS: 678 02:47:42 -339.015732 0.0487 BFGS: 679 02:47:43 -339.017505 0.0450 BFGS: 680 02:47:43 -339.019231 0.0406 BFGS: 681 02:47:44 -339.020878 0.0352 BFGS: 682 02:47:46 -339.022398 0.0286 BFGS: 683 02:47:47 -339.023712 0.0200 BFGS: 684 02:47:47 -339.024570 0.0095 BFGS: 685 02:47:48 -339.024772 0.0075 BFGS: 686 02:47:48 -339.025095 0.0053 BFGS: 687 02:47:49 -339.025219 0.0048 BFGS: 688 02:47:50 -339.025237 0.0041 BFGS: 689 02:47:51 -339.025259 0.0032 BFGS: 690 02:47:52 -339.025286 0.0025 BFGS: 691 02:47:53 -339.025307 0.0030 BFGS: 692 02:47:53 -339.025315 0.0030 BFGS: 693 02:47:54 -339.025317 0.0029 BFGS: 694 02:47:55 -339.025318 0.0029 BFGS: 695 02:47:55 -339.025319 0.0030 BFGS: 696 02:47:56 -339.025320 0.0032 BFGS: 697 02:47:58 -339.025321 0.0033 BFGS: 698 02:47:59 -339.025322 0.0034 BFGS: 699 02:47:59 -339.025325 0.0036 BFGS: 700 02:48:01 -339.025330 0.0036 BFGS: 701 02:48:01 -339.025340 0.0034 BFGS: 702 02:48:02 -339.025353 0.0029 BFGS: 703 02:48:03 -339.025370 0.0031 BFGS: 704 02:48:03 -339.025390 0.0034 BFGS: 705 02:48:03 -339.025417 0.0035 BFGS: 706 02:48:04 -339.025449 0.0039 BFGS: 707 02:48:05 -339.025475 0.0032 BFGS: 708 02:48:06 -339.025486 0.0019 BFGS: 709 02:48:06 -339.025490 0.0010 BFGS: 710 02:48:07 -339.025491 0.0007 BFGS: 711 02:48:07 -339.025492 0.0003 BFGS: 712 02:48:08 -339.025492 0.0001 BFGS: 713 02:48:09 -339.025492 0.0001 BFGS: 714 02:48:09 -339.025492 0.0000 BFGS: 715 02:48:09 -339.025492 0.0000 BFGS: 716 02:48:09 -339.025492 0.0000 BFGS: 717 02:48:10 -339.025492 0.0000 BFGS: 718 02:48:11 -339.025492 0.0000 BFGS: 719 02:48:11 -339.025492 0.0000 BFGS: 720 02:48:12 -339.025492 0.0000 BFGS: 721 02:48:12 -339.025492 0.0000 BFGS: 722 02:48:13 -339.025492 0.0000 BFGS: 723 02:48:14 -339.025492 0.0000 Minimization converged after 723 steps. Maximum force component: 5.81717205058422e-09 eV/Angstrom Maximum stress component: 6.79674113646087e-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 = [[6.87145146e-01 6.33328060e-01 6.73767751e-01] [3.12854854e-01 3.66671940e-01 6.73767751e-01] [3.12854854e-01 6.33328060e-01 3.26232249e-01] [6.87145146e-01 3.66671940e-01 3.26232249e-01] [5.62854854e-01 6.16671940e-01 5.76232249e-01] [9.37145146e-01 8.83328060e-01 5.76232249e-01] [9.37145146e-01 6.16671940e-01 9.23767751e-01] [5.62854854e-01 8.83328060e-01 9.23767751e-01] [6.87145146e-01 1.33328060e-01 1.73767751e-01] [3.12854854e-01 8.66671940e-01 1.73767751e-01] [3.12854854e-01 1.33328060e-01 8.26232249e-01] [6.87145146e-01 8.66671940e-01 8.26232249e-01] [5.62854854e-01 1.16671940e-01 7.62322490e-02] [9.37145146e-01 3.83328060e-01 7.62322490e-02] [9.37145146e-01 1.16671940e-01 4.23767751e-01] [5.62854854e-01 3.83328060e-01 4.23767751e-01] [1.87145146e-01 6.33328060e-01 1.73767751e-01] [8.12854854e-01 3.66671940e-01 1.73767751e-01] [8.12854854e-01 6.33328060e-01 8.26232249e-01] [1.87145146e-01 3.66671940e-01 8.26232249e-01] [6.28548544e-02 6.16671940e-01 7.62322490e-02] [4.37145146e-01 8.83328060e-01 7.62322490e-02] [4.37145146e-01 6.16671940e-01 4.23767751e-01] [6.28548544e-02 8.83328060e-01 4.23767751e-01] [1.87145146e-01 1.33328060e-01 6.73767751e-01] [8.12854854e-01 8.66671940e-01 6.73767751e-01] [8.12854854e-01 1.33328060e-01 3.26232249e-01] [1.87145146e-01 8.66671940e-01 3.26232249e-01] [6.28548544e-02 1.16671940e-01 5.76232249e-01] [4.37145146e-01 3.83328060e-01 5.76232249e-01] [4.37145146e-01 1.16671940e-01 9.23767751e-01] [6.28548544e-02 3.83328060e-01 9.23767751e-01] [6.04800199e-01 3.55052753e-01 1.37135530e-02] [3.95199801e-01 6.44947247e-01 1.37135530e-02] [3.95199801e-01 3.55052753e-01 9.86286447e-01] [6.04800199e-01 6.44947247e-01 9.86286447e-01] [6.45199801e-01 8.94947247e-01 2.36286447e-01] [8.54800199e-01 6.05052753e-01 2.36286447e-01] [8.54800199e-01 8.94947247e-01 2.63713553e-01] [6.45199801e-01 6.05052753e-01 2.63713553e-01] [6.04800199e-01 8.55052753e-01 5.13713553e-01] [3.95199801e-01 1.44947247e-01 5.13713553e-01] [3.95199801e-01 8.55052753e-01 4.86286447e-01] [6.04800199e-01 1.44947247e-01 4.86286447e-01] [6.45199801e-01 3.94947247e-01 7.36286447e-01] [8.54800199e-01 1.05052753e-01 7.36286447e-01] [8.54800199e-01 3.94947247e-01 7.63713553e-01] [6.45199801e-01 1.05052753e-01 7.63713553e-01] [1.04800199e-01 3.55052753e-01 5.13713553e-01] [8.95199801e-01 6.44947247e-01 5.13713553e-01] [8.95199801e-01 3.55052753e-01 4.86286447e-01] [1.04800199e-01 6.44947247e-01 4.86286447e-01] [1.45199801e-01 8.94947247e-01 7.36286447e-01] [3.54800199e-01 6.05052753e-01 7.36286447e-01] [3.54800199e-01 8.94947247e-01 7.63713553e-01] [1.45199801e-01 6.05052753e-01 7.63713553e-01] [1.04800199e-01 8.55052753e-01 1.37135530e-02] [8.95199801e-01 1.44947247e-01 1.37135530e-02] [8.95199801e-01 8.55052753e-01 9.86286447e-01] [1.04800199e-01 1.44947247e-01 9.86286447e-01] [1.45199801e-01 3.94947247e-01 2.36286447e-01] [3.54800199e-01 1.05052753e-01 2.36286447e-01] [3.54800199e-01 3.94947247e-01 2.63713553e-01] [1.45199801e-01 1.05052753e-01 2.63713553e-01] [6.54071348e-01 4.99705306e-01 1.11289836e-01] [3.45928652e-01 5.00294694e-01 1.11289836e-01] [3.45928652e-01 4.99705306e-01 8.88710164e-01] [6.54071348e-01 5.00294694e-01 8.88710164e-01] [5.95928652e-01 7.50294694e-01 1.38710164e-01] [9.04071348e-01 7.49705306e-01 1.38710164e-01] [9.04071348e-01 7.50294694e-01 3.61289836e-01] [5.95928652e-01 7.49705306e-01 3.61289836e-01] [6.54071348e-01 9.99705306e-01 6.11289836e-01] [3.45928652e-01 2.94693773e-04 6.11289836e-01] [3.45928652e-01 9.99705306e-01 3.88710164e-01] [6.54071348e-01 2.94693773e-04 3.88710164e-01] [5.95928652e-01 2.50294694e-01 6.38710164e-01] [9.04071348e-01 2.49705306e-01 6.38710164e-01] [9.04071348e-01 2.50294694e-01 8.61289836e-01] [5.95928652e-01 2.49705306e-01 8.61289836e-01] [1.54071348e-01 4.99705306e-01 6.11289836e-01] [8.45928652e-01 5.00294694e-01 6.11289836e-01] [8.45928652e-01 4.99705306e-01 3.88710164e-01] [1.54071348e-01 5.00294694e-01 3.88710164e-01] [9.59286520e-02 7.50294694e-01 6.38710164e-01] [4.04071348e-01 7.49705306e-01 6.38710164e-01] [4.04071348e-01 7.50294694e-01 8.61289836e-01] [9.59286520e-02 7.49705306e-01 8.61289836e-01] [1.54071348e-01 9.99705306e-01 1.11289836e-01] [8.45928652e-01 2.94693773e-04 1.11289836e-01] [8.45928652e-01 9.99705306e-01 8.88710164e-01] [1.54071348e-01 2.94693773e-04 8.88710164e-01] [9.59286520e-02 2.50294694e-01 1.38710164e-01] [4.04071348e-01 2.49705306e-01 1.38710164e-01] [4.04071348e-01 2.50294694e-01 3.61289836e-01] [9.59286520e-02 2.49705306e-01 3.61289836e-01] [8.15238256e-01 3.83735802e-01 9.59861105e-01] [1.84761744e-01 6.16264198e-01 9.59861105e-01] [1.84761744e-01 3.83735802e-01 4.01388952e-02] [8.15238256e-01 6.16264198e-01 4.01388952e-02] [4.34761744e-01 8.66264198e-01 2.90138895e-01] [6.52382558e-02 6.33735802e-01 2.90138895e-01] [6.52382558e-02 8.66264198e-01 2.09861105e-01] [4.34761744e-01 6.33735802e-01 2.09861105e-01] [8.15238256e-01 8.83735802e-01 4.59861105e-01] [1.84761744e-01 1.16264198e-01 4.59861105e-01] [1.84761744e-01 8.83735802e-01 5.40138895e-01] [8.15238256e-01 1.16264198e-01 5.40138895e-01] [4.34761744e-01 3.66264198e-01 7.90138895e-01] [6.52382558e-02 1.33735802e-01 7.90138895e-01] [6.52382558e-02 3.66264198e-01 7.09861105e-01] [4.34761744e-01 1.33735802e-01 7.09861105e-01] [3.15238256e-01 3.83735802e-01 4.59861105e-01] [6.84761744e-01 6.16264198e-01 4.59861105e-01] [6.84761744e-01 3.83735802e-01 5.40138895e-01] [3.15238256e-01 6.16264198e-01 5.40138895e-01] [9.34761744e-01 8.66264198e-01 7.90138895e-01] [5.65238256e-01 6.33735802e-01 7.90138895e-01] [5.65238256e-01 8.66264198e-01 7.09861105e-01] [9.34761744e-01 6.33735802e-01 7.09861105e-01] [3.15238256e-01 8.83735802e-01 9.59861105e-01] [6.84761744e-01 1.16264198e-01 9.59861105e-01] [6.84761744e-01 8.83735802e-01 4.01388952e-02] [3.15238256e-01 1.16264198e-01 4.01388952e-02] [9.34761744e-01 3.66264198e-01 2.90138895e-01] [5.65238256e-01 1.33735802e-01 2.90138895e-01] [5.65238256e-01 3.66264198e-01 2.09861105e-01] [9.34761744e-01 1.33735802e-01 2.09861105e-01]] cellpar = Cell([13.71384295536859, 11.030156375121242, 24.518424352224677]) forces = [[ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 6.33427927e-10] [-4.71690899e-09 -5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 5.81717205e-09 6.33427927e-10] [ 4.71690899e-09 -5.81717205e-09 -6.33427927e-10] [-4.71690899e-09 5.81717205e-09 -6.33427927e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [-2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [ 2.00262502e-09 -3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 3.64389925e-09 -2.20266377e-10] [-2.00262502e-09 -3.64389925e-09 2.20266377e-10] [ 2.00262502e-09 3.64389925e-09 2.20266377e-10] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 3.48636264e-09] [-5.39643830e-10 -2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 2.95807736e-09 3.48636264e-09] [ 5.39643830e-10 -2.95807736e-09 -3.48636264e-09] [-5.39643830e-10 2.95807736e-09 -3.48636264e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09] [-5.62926448e-09 3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 4.15097849e-09] [ 5.62926448e-09 -3.94887746e-09 4.15097849e-09] [-5.62926448e-09 3.94887746e-09 4.15097849e-09] [-5.62926448e-09 -3.94887746e-09 -4.15097849e-09] [ 5.62926448e-09 3.94887746e-09 -4.15097849e-09]] stress = [ 3.43704001e-11 -2.28639095e-11 -6.79674114e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.6486366567056936 =============================================== ==== 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 02:48:34 840.198114 36.9802 BFGS: 1 02:48:35 626.596482 31.5588 BFGS: 2 02:48:36 466.589113 27.4018 BFGS: 3 02:48:37 342.548705 24.0960 BFGS: 4 02:48:38 245.315302 21.2889 BFGS: 5 02:48:38 165.354447 18.7028 BFGS: 6 02:48:38 98.087096 16.3579 BFGS: 7 02:48:38 46.333014 14.4555 BFGS: 8 02:48:39 7.083113 13.2701 BFGS: 9 02:48:41 -24.214159 12.3236 BFGS: 10 02:48:43 -50.162349 11.5305 BFGS: 11 02:48:45 -72.279000 10.8390 BFGS: 12 02:48:46 -91.515285 10.2156 BFGS: 13 02:48:47 -108.491007 9.6395 BFGS: 14 02:48:49 -123.621217 9.1262 BFGS: 15 02:48:50 -137.191127 8.7353 BFGS: 16 02:48:52 -149.403834 8.3637 BFGS: 17 02:48:53 -160.411561 8.0073 BFGS: 18 02:48:53 -170.336182 7.6700 BFGS: 19 02:48:55 -179.282335 7.5148 BFGS: 20 02:48:56 -187.345162 7.3736 BFGS: 21 02:48:57 -194.614176 7.2457 BFGS: 22 02:48:58 -201.174539 7.1301 BFGS: 23 02:48:59 -207.106839 7.0257 BFGS: 24 02:49:00 -212.486236 6.9312 BFGS: 25 02:49:01 -217.381551 6.8456 BFGS: 26 02:49:03 -221.854589 6.7677 BFGS: 27 02:49:04 -225.959811 6.6964 BFGS: 28 02:49:05 -229.744338 6.6309 BFGS: 29 02:49:06 -233.248227 6.5703 BFGS: 30 02:49:07 -236.504983 6.5138 BFGS: 31 02:49:07 -239.542246 6.4607 BFGS: 32 02:49:09 -242.382632 6.4104 BFGS: 33 02:49:10 -245.044651 6.3623 BFGS: 34 02:49:10 -247.543656 6.3159 BFGS: 35 02:49:12 -249.892707 6.2707 BFGS: 36 02:49:12 -252.103285 6.2265 BFGS: 37 02:49:13 -254.185815 6.1831 BFGS: 38 02:49:14 -256.149986 6.1401 BFGS: 39 02:49:15 -258.004908 6.0976 BFGS: 40 02:49:16 -259.759172 6.0553 BFGS: 41 02:49:17 -261.420847 6.0133 BFGS: 42 02:49:18 -262.997464 5.9715 BFGS: 43 02:49:18 -264.496001 5.9298 BFGS: 44 02:49:20 -265.922886 5.8883 BFGS: 45 02:49:22 -267.284008 5.8468 BFGS: 46 02:49:23 -268.584741 5.8054 BFGS: 47 02:49:25 -269.829976 5.7641 BFGS: 48 02:49:26 -271.024156 5.7228 BFGS: 49 02:49:29 -272.171308 5.6816 BFGS: 50 02:49:29 -273.275081 5.6404 BFGS: 51 02:49:29 -274.338780 5.5992 BFGS: 52 02:49:30 -275.365393 5.5580 BFGS: 53 02:49:31 -276.357626 5.5168 BFGS: 54 02:49:32 -277.317928 5.4756 BFGS: 55 02:49:33 -278.248514 5.4344 BFGS: 56 02:49:33 -279.151393 5.3932 BFGS: 57 02:49:35 -280.028381 5.3519 BFGS: 58 02:49:36 -280.881127 5.3107 BFGS: 59 02:49:38 -281.711128 5.2694 BFGS: 60 02:49:41 -282.519739 5.2281 BFGS: 61 02:49:42 -283.308197 5.1868 BFGS: 62 02:49:42 -284.077621 5.1454 BFGS: 63 02:49:43 -284.829036 5.1040 BFGS: 64 02:49:45 -285.563371 5.0626 BFGS: 65 02:49:48 -286.281478 5.0211 BFGS: 66 02:49:49 -286.984133 4.9796 BFGS: 67 02:49:50 -287.672046 4.9381 BFGS: 68 02:49:52 -288.345870 4.8965 BFGS: 69 02:49:54 -289.006203 4.8550 BFGS: 70 02:49:56 -289.653593 4.8133 BFGS: 71 02:49:57 -290.288548 4.7717 BFGS: 72 02:49:59 -290.911536 4.7300 BFGS: 73 02:50:01 -291.522988 4.6883 BFGS: 74 02:50:03 -292.123306 4.6466 BFGS: 75 02:50:03 -292.712862 4.6049 BFGS: 76 02:50:04 -293.292003 4.5632 BFGS: 77 02:50:06 -293.861053 4.5214 BFGS: 78 02:50:07 -294.420316 4.4797 BFGS: 79 02:50:09 -294.970077 4.4379 BFGS: 80 02:50:10 -295.510604 4.3961 BFGS: 81 02:50:13 -296.042150 4.3543 BFGS: 82 02:50:13 -296.564956 4.3126 BFGS: 83 02:50:14 -297.079249 4.2708 BFGS: 84 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453 02:56:20 -338.810613 0.1174 BFGS: 454 02:56:20 -338.815608 0.1312 BFGS: 455 02:56:21 -338.821844 0.1444 BFGS: 456 02:56:23 -338.829910 0.1563 BFGS: 457 02:56:23 -338.840550 0.1644 BFGS: 458 02:56:24 -338.847702 0.1607 BFGS: 459 02:56:25 -338.855206 0.1442 BFGS: 460 02:56:28 -338.861959 0.1178 BFGS: 461 02:56:28 -338.869325 0.0879 BFGS: 462 02:56:29 -338.875849 0.0962 BFGS: 463 02:56:30 -338.881499 0.0935 BFGS: 464 02:56:30 -338.884871 0.0882 BFGS: 465 02:56:31 -338.887151 0.0791 BFGS: 466 02:56:32 -338.889116 0.0781 BFGS: 467 02:56:33 -338.891132 0.0824 BFGS: 468 02:56:34 -338.893806 0.0861 BFGS: 469 02:56:35 -338.897523 0.0828 BFGS: 470 02:56:35 -338.902719 0.0782 BFGS: 471 02:56:36 -338.907201 0.0860 BFGS: 472 02:56:36 -338.914102 0.0965 BFGS: 473 02:56:36 -338.922773 0.0998 BFGS: 474 02:56:37 -338.931913 0.0986 BFGS: 475 02:56:37 -338.939140 0.0959 BFGS: 476 02:56:38 -338.945638 0.0938 BFGS: 477 02:56:38 -338.951700 0.0918 BFGS: 478 02:56:38 -338.957442 0.0893 BFGS: 479 02:56:38 -338.962911 0.0864 BFGS: 480 02:56:39 -338.968130 0.0831 BFGS: 481 02:56:39 -338.973110 0.0798 BFGS: 482 02:56:40 -338.977858 0.0763 BFGS: 483 02:56:41 -338.982375 0.0727 BFGS: 484 02:56:41 -338.986664 0.0690 BFGS: 485 02:56:42 -338.990725 0.0654 BFGS: 486 02:56:42 -338.994558 0.0617 BFGS: 487 02:56:42 -338.998165 0.0580 BFGS: 488 02:56:43 -339.001545 0.0543 BFGS: 489 02:56:43 -339.004699 0.0505 BFGS: 490 02:56:43 -339.007628 0.0468 BFGS: 491 02:56:43 -339.010332 0.0431 BFGS: 492 02:56:43 -339.012811 0.0394 BFGS: 493 02:56:43 -339.015067 0.0357 BFGS: 494 02:56:43 -339.017100 0.0320 BFGS: 495 02:56:44 -339.018910 0.0283 BFGS: 496 02:56:45 -339.020499 0.0247 BFGS: 497 02:56:45 -339.021867 0.0210 BFGS: 498 02:56:45 -339.023015 0.0173 BFGS: 499 02:56:45 -339.023943 0.0137 BFGS: 500 02:56:45 -339.024653 0.0101 BFGS: 501 02:56:45 -339.025144 0.0064 BFGS: 502 02:56:45 -339.025418 0.0028 BFGS: 503 02:56:46 -339.025482 0.0011 BFGS: 504 02:56:47 -339.025483 0.0009 BFGS: 505 02:56:47 -339.025486 0.0005 BFGS: 506 02:56:47 -339.025486 0.0006 BFGS: 507 02:56:47 -339.025486 0.0006 BFGS: 508 02:56:48 -339.025486 0.0006 BFGS: 509 02:56:48 -339.025486 0.0006 BFGS: 510 02:56:49 -339.025486 0.0006 BFGS: 511 02:56:51 -339.025486 0.0006 BFGS: 512 02:56:51 -339.025487 0.0006 BFGS: 513 02:56:52 -339.025487 0.0009 BFGS: 514 02:56:53 -339.025489 0.0011 BFGS: 515 02:56:53 -339.025490 0.0011 BFGS: 516 02:56:54 -339.025492 0.0006 BFGS: 517 02:56:55 -339.025492 0.0003 BFGS: 518 02:56:55 -339.025492 0.0002 BFGS: 519 02:56:56 -339.025492 0.0001 BFGS: 520 02:56:56 -339.025492 0.0000 BFGS: 521 02:56:57 -339.025492 0.0000 BFGS: 522 02:56:57 -339.025492 0.0000 BFGS: 523 02:56:58 -339.025492 0.0000 BFGS: 524 02:56:59 -339.025492 0.0000 BFGS: 525 02:57:00 -339.025492 0.0000 BFGS: 526 02:57:01 -339.025492 0.0000 BFGS: 527 02:57:02 -339.025492 0.0000 BFGS: 528 02:57:03 -339.025492 0.0000 Minimization converged after 528 steps. Maximum force component: 3.4446154633223594e-09 eV/Angstrom Maximum stress component: 1.0826015290583501e-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 = [[6.87145146e-01 6.33328060e-01 6.73767751e-01] [3.12854854e-01 3.66671940e-01 6.73767751e-01] [3.12854854e-01 6.33328060e-01 3.26232249e-01] [6.87145146e-01 3.66671940e-01 3.26232249e-01] [5.62854854e-01 6.16671940e-01 5.76232249e-01] [9.37145146e-01 8.83328060e-01 5.76232249e-01] [9.37145146e-01 6.16671940e-01 9.23767751e-01] [5.62854854e-01 8.83328060e-01 9.23767751e-01] [6.87145146e-01 1.33328060e-01 1.73767751e-01] [3.12854854e-01 8.66671940e-01 1.73767751e-01] [3.12854854e-01 1.33328060e-01 8.26232249e-01] [6.87145146e-01 8.66671940e-01 8.26232249e-01] [5.62854854e-01 1.16671940e-01 7.62322490e-02] [9.37145146e-01 3.83328060e-01 7.62322490e-02] [9.37145146e-01 1.16671940e-01 4.23767751e-01] [5.62854854e-01 3.83328060e-01 4.23767751e-01] [1.87145146e-01 6.33328060e-01 1.73767751e-01] [8.12854854e-01 3.66671940e-01 1.73767751e-01] [8.12854854e-01 6.33328060e-01 8.26232249e-01] [1.87145146e-01 3.66671940e-01 8.26232249e-01] [6.28548544e-02 6.16671940e-01 7.62322490e-02] [4.37145146e-01 8.83328060e-01 7.62322490e-02] [4.37145146e-01 6.16671940e-01 4.23767751e-01] [6.28548544e-02 8.83328060e-01 4.23767751e-01] [1.87145146e-01 1.33328060e-01 6.73767751e-01] [8.12854854e-01 8.66671940e-01 6.73767751e-01] [8.12854854e-01 1.33328060e-01 3.26232249e-01] [1.87145146e-01 8.66671940e-01 3.26232249e-01] [6.28548544e-02 1.16671940e-01 5.76232249e-01] [4.37145146e-01 3.83328060e-01 5.76232249e-01] [4.37145146e-01 1.16671940e-01 9.23767751e-01] [6.28548544e-02 3.83328060e-01 9.23767751e-01] [6.04800199e-01 3.55052753e-01 1.37135530e-02] [3.95199801e-01 6.44947247e-01 1.37135530e-02] [3.95199801e-01 3.55052753e-01 9.86286447e-01] [6.04800199e-01 6.44947247e-01 9.86286447e-01] [6.45199801e-01 8.94947247e-01 2.36286447e-01] [8.54800199e-01 6.05052753e-01 2.36286447e-01] [8.54800199e-01 8.94947247e-01 2.63713553e-01] [6.45199801e-01 6.05052753e-01 2.63713553e-01] [6.04800199e-01 8.55052753e-01 5.13713553e-01] [3.95199801e-01 1.44947247e-01 5.13713553e-01] [3.95199801e-01 8.55052753e-01 4.86286447e-01] [6.04800199e-01 1.44947247e-01 4.86286447e-01] [6.45199801e-01 3.94947247e-01 7.36286447e-01] [8.54800199e-01 1.05052753e-01 7.36286447e-01] [8.54800199e-01 3.94947247e-01 7.63713553e-01] [6.45199801e-01 1.05052753e-01 7.63713553e-01] [1.04800199e-01 3.55052753e-01 5.13713553e-01] [8.95199801e-01 6.44947247e-01 5.13713553e-01] [8.95199801e-01 3.55052753e-01 4.86286447e-01] [1.04800199e-01 6.44947247e-01 4.86286447e-01] [1.45199801e-01 8.94947247e-01 7.36286447e-01] [3.54800199e-01 6.05052753e-01 7.36286447e-01] [3.54800199e-01 8.94947247e-01 7.63713553e-01] [1.45199801e-01 6.05052753e-01 7.63713553e-01] [1.04800199e-01 8.55052753e-01 1.37135530e-02] [8.95199801e-01 1.44947247e-01 1.37135530e-02] [8.95199801e-01 8.55052753e-01 9.86286447e-01] [1.04800199e-01 1.44947247e-01 9.86286447e-01] [1.45199801e-01 3.94947247e-01 2.36286447e-01] [3.54800199e-01 1.05052753e-01 2.36286447e-01] [3.54800199e-01 3.94947247e-01 2.63713553e-01] [1.45199801e-01 1.05052753e-01 2.63713553e-01] [6.54071348e-01 4.99705306e-01 1.11289836e-01] [3.45928652e-01 5.00294694e-01 1.11289836e-01] [3.45928652e-01 4.99705306e-01 8.88710164e-01] [6.54071348e-01 5.00294694e-01 8.88710164e-01] [5.95928652e-01 7.50294694e-01 1.38710164e-01] [9.04071348e-01 7.49705306e-01 1.38710164e-01] [9.04071348e-01 7.50294694e-01 3.61289836e-01] [5.95928652e-01 7.49705306e-01 3.61289836e-01] [6.54071348e-01 9.99705306e-01 6.11289836e-01] [3.45928652e-01 2.94693771e-04 6.11289836e-01] [3.45928652e-01 9.99705306e-01 3.88710164e-01] [6.54071348e-01 2.94693771e-04 3.88710164e-01] [5.95928652e-01 2.50294694e-01 6.38710164e-01] [9.04071348e-01 2.49705306e-01 6.38710164e-01] [9.04071348e-01 2.50294694e-01 8.61289836e-01] [5.95928652e-01 2.49705306e-01 8.61289836e-01] [1.54071348e-01 4.99705306e-01 6.11289836e-01] [8.45928652e-01 5.00294694e-01 6.11289836e-01] [8.45928652e-01 4.99705306e-01 3.88710164e-01] [1.54071348e-01 5.00294694e-01 3.88710164e-01] [9.59286520e-02 7.50294694e-01 6.38710164e-01] [4.04071348e-01 7.49705306e-01 6.38710164e-01] [4.04071348e-01 7.50294694e-01 8.61289836e-01] [9.59286520e-02 7.49705306e-01 8.61289836e-01] [1.54071348e-01 9.99705306e-01 1.11289836e-01] [8.45928652e-01 2.94693771e-04 1.11289836e-01] [8.45928652e-01 9.99705306e-01 8.88710164e-01] [1.54071348e-01 2.94693771e-04 8.88710164e-01] [9.59286520e-02 2.50294694e-01 1.38710164e-01] [4.04071348e-01 2.49705306e-01 1.38710164e-01] [4.04071348e-01 2.50294694e-01 3.61289836e-01] [9.59286520e-02 2.49705306e-01 3.61289836e-01] [8.15238256e-01 3.83735802e-01 9.59861105e-01] [1.84761744e-01 6.16264198e-01 9.59861105e-01] [1.84761744e-01 3.83735802e-01 4.01388952e-02] [8.15238256e-01 6.16264198e-01 4.01388952e-02] [4.34761744e-01 8.66264198e-01 2.90138895e-01] [6.52382558e-02 6.33735802e-01 2.90138895e-01] [6.52382558e-02 8.66264198e-01 2.09861105e-01] [4.34761744e-01 6.33735802e-01 2.09861105e-01] [8.15238256e-01 8.83735802e-01 4.59861105e-01] [1.84761744e-01 1.16264198e-01 4.59861105e-01] [1.84761744e-01 8.83735802e-01 5.40138895e-01] [8.15238256e-01 1.16264198e-01 5.40138895e-01] [4.34761744e-01 3.66264198e-01 7.90138895e-01] [6.52382558e-02 1.33735802e-01 7.90138895e-01] [6.52382558e-02 3.66264198e-01 7.09861105e-01] [4.34761744e-01 1.33735802e-01 7.09861105e-01] [3.15238256e-01 3.83735802e-01 4.59861105e-01] [6.84761744e-01 6.16264198e-01 4.59861105e-01] [6.84761744e-01 3.83735802e-01 5.40138895e-01] [3.15238256e-01 6.16264198e-01 5.40138895e-01] [9.34761744e-01 8.66264198e-01 7.90138895e-01] [5.65238256e-01 6.33735802e-01 7.90138895e-01] [5.65238256e-01 8.66264198e-01 7.09861105e-01] [9.34761744e-01 6.33735802e-01 7.09861105e-01] [3.15238256e-01 8.83735802e-01 9.59861105e-01] [6.84761744e-01 1.16264198e-01 9.59861105e-01] [6.84761744e-01 8.83735802e-01 4.01388952e-02] [3.15238256e-01 1.16264198e-01 4.01388952e-02] [9.34761744e-01 3.66264198e-01 2.90138895e-01] [5.65238256e-01 1.33735802e-01 2.90138895e-01] [5.65238256e-01 3.66264198e-01 2.09861105e-01] [9.34761744e-01 1.33735802e-01 2.09861105e-01]] cellpar = Cell([13.713842955525465, 11.030156373715021, 24.518424353948348]) forces = [[ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 1.68869198e-09] [-1.81975226e-09 -2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 2.29752226e-09 1.68869198e-09] [ 1.81975226e-09 -2.29752226e-09 -1.68869198e-09] [-1.81975226e-09 2.29752226e-09 -1.68869198e-09] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [-7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [ 7.06394263e-11 -1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 1.46217648e-09 -8.64518502e-10] [-7.06394263e-11 -1.46217648e-09 8.64518502e-10] [ 7.06394263e-11 1.46217648e-09 8.64518502e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 -9.37507843e-10] [-1.80135717e-09 1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 -1.75755881e-09 -9.37507843e-10] [ 1.80135717e-09 1.75755881e-09 9.37507843e-10] [-1.80135717e-09 -1.75755881e-09 9.37507843e-10] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09] [-6.86951269e-10 3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 2.38496934e-09] [ 6.86951269e-10 -3.44461546e-09 2.38496934e-09] [-6.86951269e-10 3.44461546e-09 2.38496934e-09] [-6.86951269e-10 -3.44461546e-09 -2.38496934e-09] [ 6.86951269e-10 3.44461546e-09 -2.38496934e-09]] stress = [-3.65827365e-11 -1.08260153e-10 -6.63103643e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.6486366567057518 =============================================== ==== 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 02:57:39 26554.339301 531.2786 BFGS: 1 02:57:40 26478.069923 529.8152 BFGS: 2 02:57:41 26404.575561 528.2558 BFGS: 3 02:57:41 26330.052565 526.7607 BFGS: 4 02:57:42 26255.425534 525.3355 BFGS: 5 02:57:43 26181.768222 523.9381 BFGS: 6 02:57:44 26108.580613 522.5456 BFGS: 7 02:57:44 26036.575308 521.1687 BFGS: 8 02:57:45 25965.310716 519.8219 BFGS: 9 02:57:45 25894.218354 518.5031 BFGS: 10 02:57:46 25823.707007 517.1886 BFGS: 11 02:57:46 25754.410474 515.8912 BFGS: 12 02:57:46 25686.079611 514.6124 BFGS: 13 02:57:47 25617.982760 513.3462 BFGS: 14 02:57:47 25550.399234 512.1042 BFGS: 15 02:57:49 25483.626661 510.8592 BFGS: 16 02:57:50 25418.385319 509.6680 BFGS: 17 02:57:51 25354.476658 508.5169 BFGS: 18 02:57:51 25291.752139 507.4055 BFGS: 19 02:57:52 25230.080088 506.3325 BFGS: 20 02:57:52 25169.316086 505.2990 BFGS: 21 02:57:52 25109.234791 504.3067 BFGS: 22 02:57:53 25049.466285 503.3525 BFGS: 23 02:57:53 24989.693799 502.4158 BFGS: 24 02:57:54 24928.909236 501.4702 BFGS: 25 02:57:55 24865.897353 500.4877 BFGS: 26 02:57:56 24799.743274 499.4470 BFGS: 27 02:57:58 24730.600624 498.3465 BFGS: 28 02:57:58 24659.989269 497.2061 BFGS: 29 02:57:59 24589.330964 496.0400 BFGS: 30 02:58:00 24518.886870 494.8414 BFGS: 31 02:58:01 24448.483861 493.5998 BFGS: 32 02:58:02 24378.013778 492.3092 BFGS: 33 02:58:02 24307.454570 490.9663 BFGS: 34 02:58:03 24236.820013 489.5700 BFGS: 35 02:58:04 24166.137661 488.1200 BFGS: 36 02:58:05 24095.443028 486.6177 BFGS: 37 02:58:06 24024.773221 485.0659 BFGS: 38 02:58:07 23954.156216 483.4686 BFGS: 39 02:58:08 23883.596818 481.8310 BFGS: 40 02:58:08 23813.065680 480.1589 BFGS: 41 02:58:09 23742.498236 478.4598 BFGS: 42 02:58:10 23671.797393 476.7452 BFGS: 43 02:58:10 23600.839873 475.0310 BFGS: 44 02:58:11 23529.491648 473.3380 BFGS: 45 02:58:12 23457.614443 471.6902 BFGS: 46 02:58:14 23385.053159 470.1150 BFGS: 47 02:58:17 23311.608214 468.6412 BFGS: 48 02:58:19 23237.003874 467.2966 BFGS: 49 02:58:21 23160.884975 466.1019 BFGS: 50 02:58:21 23082.881782 465.0602 BFGS: 51 02:58:23 23002.598338 464.1468 BFGS: 52 02:58:23 22927.160296 463.3865 BFGS: 53 02:58:25 22848.739157 462.6059 BFGS: 54 02:58:26 22770.265171 461.7285 BFGS: 55 02:58:27 22694.752798 460.7604 BFGS: 56 02:58:28 22622.531205 459.7407 BFGS: 57 02:58:30 22553.596490 458.7126 BFGS: 58 02:58:32 22487.853768 457.7067 BFGS: 59 02:58:34 22425.054144 456.7388 BFGS: 60 02:58:36 22364.861715 455.8137 BFGS: 61 02:58:38 22306.942822 454.9306 BFGS: 62 02:58:39 22251.006030 454.0861 BFGS: 63 02:58:41 22196.807101 453.2760 BFGS: 64 02:58:42 22144.140167 452.4960 BFGS: 65 02:58:43 22092.827340 451.7418 BFGS: 66 02:58:44 22042.711621 451.0098 BFGS: 67 02:58:45 21993.653428 450.2965 BFGS: 68 02:58:46 21945.529128 449.5992 BFGS: 69 02:58:49 21898.230012 448.9155 BFGS: 70 02:58:51 21851.660956 448.2435 BFGS: 71 02:58:52 21805.738779 447.5816 BFGS: 72 02:58:53 21760.390541 446.9287 BFGS: 73 02:58:56 21715.552044 446.2836 BFGS: 74 02:58:57 21671.166603 445.6453 BFGS: 75 02:58:59 21627.184087 445.0131 BFGS: 76 02:59:00 21583.560164 444.3861 BFGS: 77 02:59:04 21540.255688 443.7636 BFGS: 78 02:59:05 21497.236175 443.1450 BFGS: 79 02:59:07 21454.471339 442.5296 BFGS: 80 02:59:09 21411.934660 441.9170 BFGS: 81 02:59:11 21369.602992 441.3066 BFGS: 82 02:59:12 21327.456196 440.6980 BFGS: 83 02:59:14 21285.476793 440.0908 BFGS: 84 02:59:15 21243.649652 439.4846 BFGS: 85 02:59:17 21201.961700 438.8792 BFGS: 86 02:59:18 21160.401657 438.2742 BFGS: 87 02:59:19 21118.959806 437.6696 BFGS: 88 02:59:21 21077.627771 437.0650 BFGS: 89 02:59:22 21036.398336 436.4603 BFGS: 90 02:59:24 20995.265277 435.8555 BFGS: 91 02:59:26 20954.223212 435.2504 BFGS: 92 02:59:28 20913.267477 434.6449 BFGS: 93 02:59:29 20872.394011 434.0390 BFGS: 94 02:59:31 20831.599260 433.4327 BFGS: 95 02:59:32 20790.880094 432.8260 BFGS: 96 02:59:34 20750.233732 432.2188 BFGS: 97 02:59:36 20709.657684 431.6111 BFGS: 98 02:59:39 20669.149692 431.0029 BFGS: 99 02:59:41 20628.707688 430.3943 BFGS: 100 02:59:42 20588.329754 429.7853 BFGS: 101 02:59:44 20548.014086 429.1758 BFGS: 102 02:59:46 20507.758966 428.5660 BFGS: 103 02:59:46 20467.562739 427.9559 BFGS: 104 02:59:47 20427.423790 427.3454 BFGS: 105 02:59:49 20387.340522 426.7347 BFGS: 106 02:59:52 20347.311348 426.1237 BFGS: 107 02:59:53 20307.334668 425.5125 BFGS: 108 02:59:54 20267.408863 424.9011 BFGS: 109 02:59:56 20227.532282 424.2895 BFGS: 110 02:59:56 20187.703230 423.6778 BFGS: 111 02:59:57 20147.919963 423.0660 BFGS: 112 02:59:58 20108.180676 422.4541 BFGS: 113 03:00:00 20068.483498 421.8421 BFGS: 114 03:00:01 20028.826484 421.2301 BFGS: 115 03:00:02 19989.207608 420.6181 BFGS: 116 03:00:02 19949.624756 420.0060 BFGS: 117 03:00:03 19910.075719 419.3940 BFGS: 118 03:00:04 19870.558188 418.7819 BFGS: 119 03:00:06 19831.069742 418.1699 BFGS: 120 03:00:07 19791.607849 417.5578 BFGS: 121 03:00:08 19752.169852 416.9458 BFGS: 122 03:00:09 19712.752962 416.3338 BFGS: 123 03:00:10 19673.354255 415.7218 BFGS: 124 03:00:12 19633.970655 415.1097 BFGS: 125 03:00:13 19594.598932 414.4976 BFGS: 126 03:00:15 19555.235690 413.8855 BFGS: 127 03:00:17 19515.877353 413.2732 BFGS: 128 03:00:18 19476.520158 412.6609 BFGS: 129 03:00:19 19437.160143 412.0484 BFGS: 130 03:00:20 19397.793130 411.4356 BFGS: 131 03:00:22 19358.414713 410.8227 BFGS: 132 03:00:23 19319.020244 410.2094 BFGS: 133 03:00:24 19279.604816 409.5958 BFGS: 134 03:00:26 19240.163242 408.9818 BFGS: 135 03:00:28 19200.690041 408.3672 BFGS: 136 03:00:30 19161.179412 407.7521 BFGS: 137 03:00:32 19121.625216 407.1363 BFGS: 138 03:00:34 19082.020947 406.5198 BFGS: 139 03:00:35 19042.359708 405.9023 BFGS: 140 03:00:36 19002.634181 405.2839 BFGS: 141 03:00:37 18962.836596 404.6643 BFGS: 142 03:00:38 18922.958694 404.0435 BFGS: 143 03:00:40 18882.991693 403.4213 BFGS: 144 03:00:41 18842.926245 402.7976 BFGS: 145 03:00:42 18802.752390 402.1721 BFGS: 146 03:00:42 18762.459512 401.5446 BFGS: 147 03:00:42 18722.036282 400.9151 BFGS: 148 03:00:43 18681.470604 400.2831 BFGS: 149 03:00:44 18640.749554 399.6486 BFGS: 150 03:00:45 18599.859315 399.0112 BFGS: 151 03:00:46 18558.785103 398.3707 BFGS: 152 03:00:47 18517.511094 397.7267 BFGS: 153 03:00:48 18476.020342 397.0790 BFGS: 154 03:00:50 18434.294697 396.4272 BFGS: 155 03:00:50 18392.314707 395.7709 BFGS: 156 03:00:52 18350.059525 395.1096 BFGS: 157 03:00:53 18307.506810 394.4431 BFGS: 158 03:00:54 18264.632615 393.7708 BFGS: 159 03:00:55 18221.679852 393.0964 BFGS: 160 03:00:57 18179.097191 392.4268 BFGS: 161 03:00:59 18136.882706 391.7620 BFGS: 162 03:01:01 18095.033998 391.1018 BFGS: 163 03:01:04 18053.548056 390.4461 BFGS: 164 03:01:05 18012.421112 389.7947 BFGS: 165 03:01:07 17971.648556 389.1475 BFGS: 166 03:01:08 17931.224854 388.5042 BFGS: 167 03:01:10 17891.143497 387.8647 BFGS: 168 03:01:12 17851.396945 387.2288 BFGS: 169 03:01:14 17811.976591 386.5963 BFGS: 170 03:01:16 17772.872723 385.9668 BFGS: 171 03:01:17 17734.074506 385.3402 BFGS: 172 03:01:18 17695.569963 384.7163 BFGS: 173 03:01:19 17657.345974 384.0948 BFGS: 174 03:01:21 17619.388276 383.4754 BFGS: 175 03:01:23 17581.681479 382.8580 BFGS: 176 03:01:25 17544.209082 382.2423 BFGS: 177 03:01:26 17506.953496 381.6281 BFGS: 178 03:01:27 17469.896075 381.0152 BFGS: 179 03:01:27 17433.017145 380.4035 BFGS: 180 03:01:28 17396.296047 379.7927 BFGS: 181 03:01:29 17359.711184 379.1827 BFGS: 182 03:01:31 17323.240084 378.5735 BFGS: 183 03:01:32 17286.859480 377.9648 BFGS: 184 03:01:34 17250.545417 377.3566 BFGS: 185 03:01:34 17214.273383 376.7486 BFGS: 186 03:01:35 17178.018478 376.1407 BFGS: 187 03:01:37 17141.755610 375.5325 BFGS: 188 03:01:39 17105.459729 374.9237 BFGS: 189 03:01:40 17069.106091 374.3137 BFGS: 190 03:01:42 17032.670577 373.7018 BFGS: 191 03:01:43 16996.130089 373.0871 BFGS: 192 03:01:44 16959.463098 372.4684 BFGS: 193 03:01:46 16922.650393 371.8444 BFGS: 194 03:01:47 16885.676085 371.2136 BFGS: 195 03:01:48 16848.528808 370.5742 BFGS: 196 03:01:48 16811.202919 369.9248 BFGS: 197 03:01:50 16773.699445 369.2640 BFGS: 198 03:01:50 16736.026457 368.5906 BFGS: 199 03:01:51 16698.198741 367.9038 BFGS: 200 03:01:52 16660.236795 367.2034 BFGS: 201 03:01:53 16622.165373 366.4893 BFGS: 202 03:01:54 16584.011845 365.7620 BFGS: 203 03:01:56 16545.804637 365.0222 BFGS: 204 03:01:57 16507.571902 364.2708 BFGS: 205 03:01:57 16469.340495 363.5089 BFGS: 206 03:01:58 16431.135248 362.7379 BFGS: 207 03:01:59 16392.978509 361.9587 BFGS: 208 03:02:00 16354.889881 361.1727 BFGS: 209 03:02:01 16316.886131 360.3811 BFGS: 210 03:02:01 16278.981211 359.5848 BFGS: 211 03:02:01 16241.186378 358.7849 BFGS: 212 03:02:02 16203.510380 357.9822 BFGS: 213 03:02:03 16165.959689 357.1776 BFGS: 214 03:02:03 16128.538757 356.3715 BFGS: 215 03:02:04 16091.250287 355.5646 BFGS: 216 03:02:05 16054.095506 354.7573 BFGS: 217 03:02:06 16017.074414 353.9499 BFGS: 218 03:02:08 15980.186017 353.1426 BFGS: 219 03:02:09 15943.428537 352.3356 BFGS: 220 03:02:12 15906.799589 351.5291 BFGS: 221 03:02:15 15870.296331 350.7230 BFGS: 222 03:02:16 15833.915588 349.9174 BFGS: 223 03:02:18 15797.653952 349.1124 BFGS: 224 03:02:19 15761.507859 348.3077 BFGS: 225 03:02:21 15725.473648 347.5035 BFGS: 226 03:02:22 15689.547607 346.6997 BFGS: 227 03:02:24 15653.725997 345.8961 BFGS: 228 03:02:26 15618.005080 345.0928 BFGS: 229 03:02:28 15582.381121 344.2895 BFGS: 230 03:02:29 15546.850401 343.4863 BFGS: 231 03:02:32 15511.409212 342.6830 BFGS: 232 03:02:34 15476.053855 341.8797 BFGS: 233 03:02:37 15440.780633 341.0762 BFGS: 234 03:02:39 15405.585837 340.2724 BFGS: 235 03:02:40 15370.465745 339.4682 BFGS: 236 03:02:44 15335.416599 338.6637 BFGS: 237 03:02:48 15300.434600 337.8588 BFGS: 238 03:02:51 15265.515890 337.0533 BFGS: 239 03:02:54 15230.656539 336.2473 BFGS: 240 03:02:55 15195.852528 335.4406 BFGS: 241 03:02:55 15161.099734 334.6333 BFGS: 242 03:02:56 15126.393908 333.8253 BFGS: 243 03:02:56 15091.730665 333.0164 BFGS: 244 03:02:57 15057.105452 332.2067 BFGS: 245 03:02:57 15022.513539 331.3961 BFGS: 246 03:02:58 14987.949975 330.5846 BFGS: 247 03:02:59 14953.409594 329.7720 BFGS: 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03:33:35 -328.797649 1.4409 BFGS: 1993 03:33:36 -328.881676 1.4236 BFGS: 1994 03:33:36 -328.964987 1.4065 BFGS: 1995 03:33:37 -329.047749 1.3895 BFGS: 1996 03:33:38 -329.130101 1.3727 BFGS: 1997 03:33:39 -329.212141 1.3560 BFGS: 1998 03:33:40 -329.293926 1.3395 BFGS: 1999 03:33:40 -329.375462 1.3231 BFGS: 2000 03:33:41 -329.456697 1.3069 BFGS: 2001 03:33:41 -329.537509 1.2909 BFGS: 2002 03:33:42 -329.617697 1.2750 BFGS: 2003 03:33:43 -329.696989 1.2593 BFGS: 2004 03:33:43 -329.775081 1.2436 BFGS: 2005 03:33:44 -329.851679 1.2281 BFGS: 2006 03:33:44 -329.926533 1.2128 BFGS: 2007 03:33:45 -329.999468 1.1975 BFGS: 2008 03:33:45 -330.070386 1.1824 BFGS: 2009 03:33:46 -330.139264 1.1675 BFGS: 2010 03:33:46 -330.206144 1.1527 BFGS: 2011 03:33:47 -330.271115 1.1380 BFGS: 2012 03:33:48 -330.334298 1.1235 BFGS: 2013 03:33:48 -330.395837 1.1092 BFGS: 2014 03:33:49 -330.455880 1.0950 BFGS: 2015 03:33:49 -330.514578 1.0810 BFGS: 2016 03:33:50 -330.572072 1.0671 BFGS: 2017 03:33:50 -330.628493 1.0534 BFGS: 2018 03:33:51 -330.683961 1.0399 BFGS: 2019 03:33:51 -330.738582 1.0265 BFGS: 2020 03:33:52 -330.792450 1.0132 BFGS: 2021 03:33:52 -330.845651 1.0001 BFGS: 2022 03:33:53 -330.898259 0.9871 BFGS: 2023 03:33:54 -330.950343 0.9743 BFGS: 2024 03:33:55 -331.001965 0.9616 BFGS: 2025 03:33:56 -331.053185 0.9490 BFGS: 2026 03:33:56 -331.104058 0.9366 BFGS: 2027 03:33:57 -331.154637 0.9243 BFGS: 2028 03:33:57 -331.204975 0.9122 BFGS: 2029 03:33:58 -331.255125 0.9002 BFGS: 2030 03:33:59 -331.305141 0.8883 BFGS: 2031 03:33:59 -331.355078 0.8765 BFGS: 2032 03:34:00 -331.404996 0.8649 BFGS: 2033 03:34:01 -331.454954 0.8682 BFGS: 2034 03:34:01 -331.505020 0.8775 BFGS: 2035 03:34:02 -331.555263 0.8869 BFGS: 2036 03:34:03 -331.605761 0.8963 BFGS: 2037 03:34:03 -331.656597 0.9059 BFGS: 2038 03:34:04 -331.707861 0.9156 BFGS: 2039 03:34:04 -331.759652 0.9256 BFGS: 2040 03:34:05 -331.812079 0.9356 BFGS: 2041 03:34:06 -331.865256 0.9460 BFGS: 2042 03:34:07 -331.919311 0.9566 BFGS: 2043 03:34:08 -331.974375 0.9674 BFGS: 2044 03:34:09 -332.030586 0.9787 BFGS: 2045 03:34:09 -332.088083 0.9903 BFGS: 2046 03:34:10 -332.146997 1.0023 BFGS: 2047 03:34:11 -332.207440 1.0148 BFGS: 2048 03:34:12 -332.269482 1.0278 BFGS: 2049 03:34:12 -332.333120 1.0414 BFGS: 2050 03:34:12 -332.398226 1.0555 BFGS: 2051 03:34:12 -332.464480 1.0702 BFGS: 2052 03:34:12 -332.531285 1.0853 BFGS: 2053 03:34:13 -332.597723 1.1005 BFGS: 2054 03:34:13 -332.662657 1.1156 BFGS: 2055 03:34:13 -332.725127 1.1300 BFGS: 2056 03:34:13 -332.784870 1.1433 BFGS: 2057 03:34:14 -332.842495 1.1552 BFGS: 2058 03:34:14 -332.899156 1.1658 BFGS: 2059 03:34:15 -332.956280 1.1750 BFGS: 2060 03:34:15 -333.015563 1.1829 BFGS: 2061 03:34:16 -333.079126 1.1893 BFGS: 2062 03:34:16 -333.149781 1.1941 BFGS: 2063 03:34:17 -333.231481 1.1967 BFGS: 2064 03:34:18 -333.330379 1.1963 BFGS: 2065 03:34:19 -333.457987 1.1911 BFGS: 2066 03:34:19 -333.644414 1.1746 BFGS: 2067 03:34:19 -333.854445 1.1385 BFGS: 2068 03:34:20 -333.971364 1.1128 BFGS: 2069 03:34:21 -334.067963 1.0904 BFGS: 2070 03:34:21 -334.149828 1.0695 BFGS: 2071 03:34:22 -334.223009 1.0483 BFGS: 2072 03:34:23 -334.289921 1.0259 BFGS: 2073 03:34:24 -334.349745 1.0035 BFGS: 2074 03:34:25 -334.405639 0.9808 BFGS: 2075 03:34:25 -334.460789 0.9577 BFGS: 2076 03:34:26 -334.518316 0.9341 BFGS: 2077 03:34:27 -334.581795 0.9097 BFGS: 2078 03:34:28 -334.656309 0.8844 BFGS: 2079 03:34:30 -334.750945 0.8580 BFGS: 2080 03:34:30 -334.886082 0.8303 BFGS: 2081 03:34:31 -335.125208 0.8017 BFGS: 2082 03:34:31 -335.368042 0.8046 BFGS: 2083 03:34:32 -335.529067 0.8167 BFGS: 2084 03:34:32 -335.651156 0.8261 BFGS: 2085 03:34:33 -335.711480 0.8219 BFGS: 2086 03:34:34 -335.815404 0.8020 BFGS: 2087 03:34:35 -335.919892 0.7836 BFGS: 2088 03:34:36 -336.084637 0.7569 BFGS: 2089 03:34:36 -336.220547 0.7377 BFGS: 2090 03:34:38 -336.330013 0.7230 BFGS: 2091 03:34:38 -336.424356 0.7109 BFGS: 2092 03:34:39 -336.515491 0.7005 BFGS: 2093 03:34:40 -336.614055 0.6918 BFGS: 2094 03:34:41 -336.730893 0.6846 BFGS: 2095 03:34:42 -336.851615 0.6800 BFGS: 2096 03:34:43 -336.946900 0.6785 BFGS: 2097 03:34:43 -337.039900 0.6770 BFGS: 2098 03:34:44 -337.133349 0.6729 BFGS: 2099 03:34:44 -337.228051 0.6647 BFGS: 2100 03:34:45 -337.279123 0.6784 BFGS: 2101 03:34:45 -337.312425 0.6865 BFGS: 2102 03:34:46 -337.344343 0.6926 BFGS: 2103 03:34:46 -337.392197 0.7010 BFGS: 2104 03:34:47 -337.458434 0.7134 BFGS: 2105 03:34:48 -337.514549 0.7231 BFGS: 2106 03:34:48 -337.546637 0.7236 BFGS: 2107 03:34:49 -337.565682 0.7188 BFGS: 2108 03:34:49 -337.583660 0.7125 BFGS: 2109 03:34:50 -337.614443 0.7029 BFGS: 2110 03:34:50 -337.675009 0.6868 BFGS: 2111 03:34:51 -337.761186 0.6685 BFGS: 2112 03:34:51 -337.822101 0.6597 BFGS: 2113 03:34:51 -337.858036 0.6546 BFGS: 2114 03:34:51 -337.869973 0.6528 BFGS: 2115 03:34:51 -337.894011 0.6476 BFGS: 2116 03:34:52 -337.910333 0.6484 BFGS: 2117 03:34:52 -337.952020 0.6472 BFGS: 2118 03:34:53 -337.961903 0.6448 BFGS: 2119 03:34:53 -337.966161 0.6441 BFGS: 2120 03:34:54 -337.970416 0.6441 BFGS: 2121 03:34:54 -337.973373 0.6444 BFGS: 2122 03:34:55 -337.987725 0.6462 BFGS: 2123 03:34:55 -338.004284 0.6490 BFGS: 2124 03:34:56 -338.022493 0.6543 BFGS: 2125 03:34:56 -338.028831 0.6574 BFGS: 2126 03:34:57 -338.030826 0.6588 BFGS: 2127 03:34:57 -338.031649 0.6598 BFGS: 2128 03:34:58 -338.032284 0.6608 BFGS: 2129 03:34:58 -338.033053 0.6616 BFGS: 2130 03:34:59 -338.034884 0.6626 BFGS: 2131 03:34:59 -338.037306 0.6628 BFGS: 2132 03:35:00 -338.039372 0.6617 BFGS: 2133 03:35:01 -338.040122 0.6604 BFGS: 2134 03:35:01 -338.040339 0.6599 BFGS: 2135 03:35:02 -338.040431 0.6596 BFGS: 2136 03:35:02 -338.040464 0.6594 BFGS: 2137 03:35:03 -338.040489 0.6593 BFGS: 2138 03:35:03 -338.040501 0.6593 BFGS: 2139 03:35:04 -338.040591 0.6591 BFGS: 2140 03:35:05 -338.040771 0.6588 BFGS: 2141 03:35:05 -338.041295 0.6583 BFGS: 2142 03:35:06 -338.042612 0.6573 BFGS: 2143 03:35:06 -338.046115 0.6554 BFGS: 2144 03:35:07 -338.055193 0.6516 BFGS: 2145 03:35:08 -338.077651 0.6439 BFGS: 2146 03:35:08 -338.105278 0.6367 BFGS: 2147 03:35:09 -338.137967 0.6299 BFGS: 2148 03:35:09 -338.174547 0.6233 BFGS: 2149 03:35:09 -338.214063 0.6168 BFGS: 2150 03:35:10 -338.255830 0.6105 BFGS: 2151 03:35:11 -338.299349 0.6042 BFGS: 2152 03:35:11 -338.344244 0.5980 BFGS: 2153 03:35:12 -338.390215 0.5919 BFGS: 2154 03:35:12 -338.437016 0.5858 BFGS: 2155 03:35:13 -338.484438 0.5798 BFGS: 2156 03:35:14 -338.532299 0.5738 BFGS: 2157 03:35:14 -338.580435 0.5678 BFGS: 2158 03:35:15 -338.628703 0.5618 BFGS: 2159 03:35:16 -338.676973 0.5559 BFGS: 2160 03:35:16 -338.725129 0.5499 BFGS: 2161 03:35:17 -338.773068 0.5440 BFGS: 2162 03:35:17 -338.820698 0.5380 BFGS: 2163 03:35:18 -338.867940 0.5321 BFGS: 2164 03:35:18 -338.914723 0.5262 BFGS: 2165 03:35:19 -338.960986 0.5202 BFGS: 2166 03:35:20 -339.006676 0.5143 BFGS: 2167 03:35:20 -339.051749 0.5083 BFGS: 2168 03:35:21 -339.096167 0.5024 BFGS: 2169 03:35:21 -339.139897 0.4964 BFGS: 2170 03:35:22 -339.182913 0.4905 BFGS: 2171 03:35:22 -339.225194 0.4845 BFGS: 2172 03:35:23 -339.266719 0.4786 BFGS: 2173 03:35:23 -339.307477 0.4726 BFGS: 2174 03:35:24 -339.347453 0.4666 BFGS: 2175 03:35:24 -339.386640 0.4606 BFGS: 2176 03:35:25 -339.425031 0.4546 BFGS: 2177 03:35:25 -339.462619 0.4486 BFGS: 2178 03:35:25 -339.499402 0.4426 BFGS: 2179 03:35:26 -339.535377 0.4365 BFGS: 2180 03:35:26 -339.570544 0.4305 BFGS: 2181 03:35:27 -339.604900 0.4244 BFGS: 2182 03:35:27 -339.638447 0.4184 BFGS: 2183 03:35:27 -339.671187 0.4123 BFGS: 2184 03:35:28 -339.703119 0.4062 BFGS: 2185 03:35:28 -339.734246 0.4002 BFGS: 2186 03:35:28 -339.764571 0.3941 BFGS: 2187 03:35:29 -339.794096 0.3880 BFGS: 2188 03:35:29 -339.822824 0.3818 BFGS: 2189 03:35:29 -339.850757 0.3757 BFGS: 2190 03:35:29 -339.877898 0.3696 BFGS: 2191 03:35:30 -339.904252 0.3635 BFGS: 2192 03:35:30 -339.929821 0.3573 BFGS: 2193 03:35:31 -339.954609 0.3511 BFGS: 2194 03:35:31 -339.978618 0.3450 BFGS: 2195 03:35:31 -340.001854 0.3388 BFGS: 2196 03:35:31 -340.024318 0.3326 BFGS: 2197 03:35:32 -340.046015 0.3264 BFGS: 2198 03:35:32 -340.066948 0.3202 BFGS: 2199 03:35:33 -340.087121 0.3140 BFGS: 2200 03:35:33 -340.106537 0.3077 BFGS: 2201 03:35:34 -340.125200 0.3015 BFGS: 2202 03:35:35 -340.143114 0.2952 BFGS: 2203 03:35:36 -340.160282 0.2890 BFGS: 2204 03:35:37 -340.176709 0.2827 BFGS: 2205 03:35:38 -340.192396 0.2764 BFGS: 2206 03:35:38 -340.207349 0.2701 BFGS: 2207 03:35:39 -340.221571 0.2637 BFGS: 2208 03:35:39 -340.235066 0.2574 BFGS: 2209 03:35:40 -340.247837 0.2511 BFGS: 2210 03:35:40 -340.259888 0.2447 BFGS: 2211 03:35:41 -340.271224 0.2383 BFGS: 2212 03:35:41 -340.281848 0.2319 BFGS: 2213 03:35:42 -340.291764 0.2255 BFGS: 2214 03:35:42 -340.300977 0.2190 BFGS: 2215 03:35:43 -340.309491 0.2125 BFGS: 2216 03:35:44 -340.317311 0.2060 BFGS: 2217 03:35:44 -340.324442 0.1995 BFGS: 2218 03:35:44 -340.330890 0.1930 BFGS: 2219 03:35:45 -340.336659 0.1864 BFGS: 2220 03:35:45 -340.341758 0.1798 BFGS: 2221 03:35:45 -340.346194 0.1731 BFGS: 2222 03:35:45 -340.349976 0.1664 BFGS: 2223 03:35:46 -340.353116 0.1596 BFGS: 2224 03:35:46 -340.355630 0.1527 BFGS: 2225 03:35:46 -340.357538 0.1458 BFGS: 2226 03:35:47 -340.358875 0.1461 BFGS: 2227 03:35:48 -340.359703 0.1477 BFGS: 2228 03:35:48 -340.360087 0.1485 BFGS: 2229 03:35:49 -340.360245 0.1489 BFGS: 2230 03:35:49 -340.360308 0.1491 BFGS: 2231 03:35:50 -340.360331 0.1491 BFGS: 2232 03:35:50 -340.360331 0.1491 BFGS: 2233 03:35:51 -340.360333 0.1490 BFGS: 2234 03:35:52 -340.360333 0.1490 BFGS: 2235 03:35:52 -340.360335 0.1490 BFGS: 2236 03:35:53 -340.360336 0.1489 BFGS: 2237 03:35:53 -340.360340 0.1489 BFGS: 2238 03:35:53 -340.360351 0.1489 BFGS: 2239 03:35:54 -340.360379 0.1488 BFGS: 2240 03:35:54 -340.360451 0.1487 BFGS: 2241 03:35:55 -340.360641 0.1484 BFGS: 2242 03:35:55 -340.361131 0.1476 BFGS: 2243 03:35:56 -340.362373 0.1455 BFGS: 2244 03:35:56 -340.365367 0.1406 BFGS: 2245 03:35:57 -340.371746 0.1302 BFGS: 2246 03:35:57 -340.382048 0.1131 BFGS: 2247 03:35:57 -340.391585 0.0966 BFGS: 2248 03:35:57 -340.395211 0.0914 BFGS: 2249 03:35:58 -340.395773 0.0931 BFGS: 2250 03:35:58 -340.395863 0.0944 BFGS: 2251 03:35:58 -340.395899 0.0955 BFGS: 2252 03:35:59 -340.395909 0.0958 BFGS: 2253 03:35:59 -340.395938 0.0967 BFGS: 2254 03:36:00 -340.395969 0.0972 BFGS: 2255 03:36:00 -340.396093 0.0984 BFGS: 2256 03:36:00 -340.396376 0.0998 BFGS: 2257 03:36:01 -340.397144 0.1017 BFGS: 2258 03:36:01 -340.399033 0.1031 BFGS: 2259 03:36:02 -340.403499 0.1015 BFGS: 2260 03:36:02 -340.411231 0.0925 BFGS: 2261 03:36:03 -340.418458 0.0803 BFGS: 2262 03:36:03 -340.425147 0.0658 BFGS: 2263 03:36:04 -340.430553 0.0497 BFGS: 2264 03:36:04 -340.433673 0.0325 BFGS: 2265 03:36:04 -340.434103 0.0254 BFGS: 2266 03:36:04 -340.434128 0.0254 BFGS: 2267 03:36:05 -340.434138 0.0258 BFGS: 2268 03:36:05 -340.434141 0.0260 BFGS: 2269 03:36:05 -340.434147 0.0264 BFGS: 2270 03:36:06 -340.434151 0.0265 BFGS: 2271 03:36:06 -340.434172 0.0269 BFGS: 2272 03:36:06 -340.434216 0.0273 BFGS: 2273 03:36:06 -340.434335 0.0274 BFGS: 2274 03:36:07 -340.434611 0.0264 BFGS: 2275 03:36:07 -340.435176 0.0223 BFGS: 2276 03:36:07 -340.435993 0.0134 BFGS: 2277 03:36:08 -340.436626 0.0063 BFGS: 2278 03:36:08 -340.436838 0.0022 BFGS: 2279 03:36:09 -340.436858 0.0003 BFGS: 2280 03:36:09 -340.436859 0.0000 BFGS: 2281 03:36:10 -340.436859 0.0000 BFGS: 2282 03:36:10 -340.436859 0.0000 BFGS: 2283 03:36:11 -340.436859 0.0000 BFGS: 2284 03:36:11 -340.436859 0.0000 Minimization converged after 2284 steps. Maximum force component: 4.553133834940766e-09 eV/Angstrom Maximum stress component: 2.7212877675984205e-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 = [[0.56369719 0.47609333 0.96867854] [0.43630281 0.52390667 0.96867854] [0.43630281 0.47609333 0.03132146] [0.56369719 0.52390667 0.03132146] [0.68630281 0.77390667 0.28132146] [0.81369719 0.72609333 0.28132146] [0.81369719 0.77390667 0.21867854] [0.68630281 0.72609333 0.21867854] [0.56369719 0.97609333 0.46867854] [0.43630281 0.02390667 0.46867854] [0.43630281 0.97609333 0.53132146] [0.56369719 0.02390667 0.53132146] [0.68630281 0.27390667 0.78132146] [0.81369719 0.22609333 0.78132146] [0.81369719 0.27390667 0.71867854] [0.68630281 0.22609333 0.71867854] [0.06369719 0.47609333 0.46867854] [0.93630281 0.52390667 0.46867854] [0.93630281 0.47609333 0.53132146] [0.06369719 0.52390667 0.53132146] [0.18630281 0.77390667 0.78132146] [0.31369719 0.72609333 0.78132146] [0.31369719 0.77390667 0.71867854] [0.18630281 0.72609333 0.71867854] [0.06369719 0.97609333 0.96867854] [0.93630281 0.02390667 0.96867854] [0.93630281 0.97609333 0.03132146] [0.06369719 0.02390667 0.03132146] [0.18630281 0.27390667 0.28132146] [0.31369719 0.22609333 0.28132146] [0.31369719 0.27390667 0.21867854] [0.18630281 0.22609333 0.21867854] [0.55989358 0.2723364 0.84405659] [0.44010642 0.7276636 0.84405659] [0.44010642 0.2723364 0.15594341] [0.55989358 0.7276636 0.15594341] [0.69010642 0.9776636 0.40594341] [0.80989358 0.5223364 0.40594341] [0.80989358 0.9776636 0.09405659] [0.69010642 0.5223364 0.09405659] [0.55989358 0.7723364 0.34405659] [0.44010642 0.2276636 0.34405659] [0.44010642 0.7723364 0.65594341] [0.55989358 0.2276636 0.65594341] [0.69010642 0.4776636 0.90594341] [0.80989358 0.0223364 0.90594341] [0.80989358 0.4776636 0.59405659] [0.69010642 0.0223364 0.59405659] [0.05989358 0.2723364 0.34405659] [0.94010642 0.7276636 0.34405659] [0.94010642 0.2723364 0.65594341] [0.05989358 0.7276636 0.65594341] [0.19010642 0.9776636 0.90594341] [0.30989358 0.5223364 0.90594341] [0.30989358 0.9776636 0.59405659] [0.19010642 0.5223364 0.59405659] [0.05989358 0.7723364 0.84405659] [0.94010642 0.2276636 0.84405659] [0.94010642 0.7723364 0.15594341] [0.05989358 0.2276636 0.15594341] [0.19010642 0.4776636 0.40594341] [0.30989358 0.0223364 0.40594341] [0.30989358 0.4776636 0.09405659] [0.19010642 0.0223364 0.09405659] [0.6865246 0.31308007 0.84385785] [0.3134754 0.68691993 0.84385785] [0.3134754 0.31308007 0.15614215] [0.6865246 0.68691993 0.15614215] [0.5634754 0.93691993 0.40614215] [0.9365246 0.56308007 0.40614215] [0.9365246 0.93691993 0.09385785] [0.5634754 0.56308007 0.09385785] [0.6865246 0.81308007 0.34385785] [0.3134754 0.18691993 0.34385785] [0.3134754 0.81308007 0.65614215] [0.6865246 0.18691993 0.65614215] [0.5634754 0.43691993 0.90614215] [0.9365246 0.06308007 0.90614215] [0.9365246 0.43691993 0.59385785] [0.5634754 0.06308007 0.59385785] [0.1865246 0.31308007 0.34385785] [0.8134754 0.68691993 0.34385785] [0.8134754 0.31308007 0.65614215] [0.1865246 0.68691993 0.65614215] [0.0634754 0.93691993 0.90614215] [0.4365246 0.56308007 0.90614215] [0.4365246 0.93691993 0.59385785] [0.0634754 0.56308007 0.59385785] [0.1865246 0.81308007 0.84385785] [0.8134754 0.18691993 0.84385785] [0.8134754 0.81308007 0.15614215] [0.1865246 0.18691993 0.15614215] [0.0634754 0.43691993 0.40614215] [0.4365246 0.06308007 0.40614215] [0.4365246 0.43691993 0.09385785] [0.0634754 0.06308007 0.09385785] [0.55980335 0.23986469 0.71861256] [0.44019665 0.76013531 0.71861256] [0.44019665 0.23986469 0.28138744] [0.55980335 0.76013531 0.28138744] [0.69019665 0.01013531 0.53138744] [0.80980335 0.48986469 0.53138744] [0.80980335 0.01013531 0.96861256] [0.69019665 0.48986469 0.96861256] [0.55980335 0.73986469 0.21861256] [0.44019665 0.26013531 0.21861256] [0.44019665 0.73986469 0.78138744] [0.55980335 0.26013531 0.78138744] [0.69019665 0.51013531 0.03138744] [0.80980335 0.98986469 0.03138744] [0.80980335 0.51013531 0.46861256] [0.69019665 0.98986469 0.46861256] [0.05980335 0.23986469 0.21861256] [0.94019665 0.76013531 0.21861256] [0.94019665 0.23986469 0.78138744] [0.05980335 0.76013531 0.78138744] [0.19019665 0.01013531 0.03138744] [0.30980335 0.48986469 0.03138744] [0.30980335 0.01013531 0.46861256] [0.19019665 0.48986469 0.46861256] [0.05980335 0.73986469 0.71861256] [0.94019665 0.26013531 0.71861256] [0.94019665 0.73986469 0.28138744] [0.05980335 0.26013531 0.28138744] [0.19019665 0.51013531 0.53138744] [0.30980335 0.98986469 0.53138744] [0.30980335 0.51013531 0.96861256] [0.19019665 0.98986469 0.96861256]] cellpar = Cell([24.18033286010694, 3.1124749358418513, 49.17066118790972]) forces = [[ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 3.56455744e-09] [-8.60167106e-10 -1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 1.40262360e-09 3.56455744e-09] [ 8.60167106e-10 -1.40262360e-09 -3.56455744e-09] [-8.60167106e-10 1.40262360e-09 -3.56455744e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 -4.55313383e-09] [ 1.25127586e-10 1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 -1.05655384e-09 -4.55313383e-09] [-1.25127586e-10 1.05655384e-09 4.55313383e-09] [ 1.25127586e-10 -1.05655384e-09 4.55313383e-09] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 8.83047036e-10] [ 3.65165195e-11 2.76372544e-09 8.83047036e-10] [-3.65165195e-11 -2.76372544e-09 8.83047036e-10] [-3.65165195e-11 2.76372544e-09 -8.83047036e-10] [ 3.65165195e-11 -2.76372544e-09 -8.83047036e-10] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 -3.10071003e-09] [ 2.39067258e-09 1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 -1.39444248e-09 -3.10071003e-09] [-2.39067258e-09 1.39444248e-09 3.10071003e-09] [ 2.39067258e-09 -1.39444248e-09 3.10071003e-09]] stress = [ 2.72128777e-10 2.12762243e-10 -1.28083791e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.65966295818296 =============================================== 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. Successfully added property instance for parameter set 1 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3