element(s): ['S'] AFLOW prototype label: A_mP28_14_7e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8037', '0.77601192', '0.96535446', '97.3409', '0.37273041', '0.1912782', '0.55547686', '0.44767069', '0.37878627', '0.66514659', '0.22341489', '0.11024227', '0.63961418', '0.31827724', '0.56674086', '0.6096735', '0.084837467', '0.28772778', '0.58497939', '0.22067413', '0.60142018', '0.75529584', '0.069101214', '0.41862764', '0.73995732'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.62726959 0.1912782 0.07179273] [0.55232931 0.37878627 0.88718272] [0.77658511 0.11024227 0.13697093] [0.68172276 0.56674086 0.07204926] [0.91516253 0.28772778 0.33018314] [0.77932587 0.60142018 0.02403003] [0.93089879 0.41862764 0.19094147]] spacegroup = 14 cell = [[15.9464, 0, 0], [0, 8.3838, 0], [-7.7239828817714, 0, 7.0080291667559]] ========================================= Step Time Energy fmax BFGS: 0 16:23:30 -150.581554 18.1293 BFGS: 1 16:23:30 -158.738640 5.0745 BFGS: 2 16:23:30 -160.530267 2.4246 BFGS: 3 16:23:31 -161.748484 3.0992 BFGS: 4 16:23:31 -163.026385 3.9310 BFGS: 5 16:23:31 -164.139685 5.0553 BFGS: 6 16:23:31 -166.676188 3.5449 BFGS: 7 16:23:31 -168.705174 4.1404 BFGS: 8 16:23:31 -170.365492 5.8103 BFGS: 9 16:23:31 -173.402359 5.8756 BFGS: 10 16:23:31 -177.080976 6.4094 BFGS: 11 16:23:31 -181.030397 6.9403 BFGS: 12 16:23:31 -185.014124 7.8291 BFGS: 13 16:23:31 -187.587129 8.1478 BFGS: 14 16:23:31 -189.739628 8.6084 BFGS: 15 16:23:31 -191.660175 9.0531 BFGS: 16 16:23:31 -193.603416 9.5268 BFGS: 17 16:23:31 -195.667245 10.0598 BFGS: 18 16:23:31 -197.870874 10.6475 BFGS: 19 16:23:31 -200.226509 11.2513 BFGS: 20 16:23:31 -202.836074 11.8354 BFGS: 21 16:23:31 -205.966840 12.3072 BFGS: 22 16:23:31 -209.867828 12.2074 BFGS: 23 16:23:31 -212.793391 11.3908 BFGS: 24 16:23:31 -215.100616 11.6234 BFGS: 25 16:23:31 -217.185537 11.6947 BFGS: 26 16:23:31 -218.851588 11.5391 BFGS: 27 16:23:31 -221.282219 10.2320 BFGS: 28 16:23:31 -223.521426 9.5525 BFGS: 29 16:23:31 -225.722334 10.2219 BFGS: 30 16:23:31 -227.865399 10.8664 BFGS: 31 16:23:31 -230.107269 11.5133 BFGS: 32 16:23:31 -232.419427 12.0647 BFGS: 33 16:23:31 -234.758377 12.3574 BFGS: 34 16:23:31 -237.067190 12.2172 BFGS: 35 16:23:31 -239.297676 11.6269 BFGS: 36 16:23:31 -241.450119 10.8783 BFGS: 37 16:23:31 -243.512963 10.9964 BFGS: 38 16:23:31 -245.522640 11.9233 BFGS: 39 16:23:31 -247.519222 12.7293 BFGS: 40 16:23:31 -249.538632 13.5881 BFGS: 41 16:23:31 -251.567312 14.5887 BFGS: 42 16:23:31 -253.569070 15.9758 BFGS: 43 16:23:31 -255.501677 18.7997 BFGS: 44 16:23:31 -257.340079 21.4209 BFGS: 45 16:23:31 -259.096788 23.7420 BFGS: 46 16:23:31 -260.802550 25.7216 BFGS: 47 16:23:31 -262.480984 27.2800 BFGS: 48 16:23:31 -264.142420 28.2197 BFGS: 49 16:23:31 -265.796691 28.3629 BFGS: 50 16:23:31 -267.469258 27.7085 BFGS: 51 16:23:31 -269.192419 26.5303 BFGS: 52 16:23:32 -270.977265 25.1219 BFGS: 53 16:23:32 -272.823549 23.6032 BFGS: 54 16:23:32 -274.720415 22.0272 BFGS: 55 16:23:32 -276.658910 20.3893 BFGS: 56 16:23:32 -278.624241 19.6299 BFGS: 57 16:23:32 -280.602690 18.8656 BFGS: 58 16:23:32 -282.581388 18.0204 BFGS: 59 16:23:32 -284.552255 17.0609 BFGS: 60 16:23:32 -286.499326 16.0786 BFGS: 61 16:23:32 -288.418061 15.0441 BFGS: 62 16:23:32 -290.296616 14.0573 BFGS: 63 16:23:32 -292.135243 13.0872 BFGS: 64 16:23:32 -293.924367 12.6017 BFGS: 65 16:23:32 -295.674865 12.4856 BFGS: 66 16:23:32 -297.369629 12.4092 BFGS: 67 16:23:32 -299.029452 12.3387 BFGS: 68 16:23:32 -300.617357 12.3048 BFGS: 69 16:23:32 -302.177396 12.2522 BFGS: 70 16:23:32 -303.643945 12.2444 BFGS: 71 16:23:32 -305.113039 12.1834 BFGS: 72 16:23:32 -306.485707 12.1754 BFGS: 73 16:23:32 -307.880972 12.1087 BFGS: 74 16:23:32 -309.218570 12.0697 BFGS: 75 16:23:32 -310.566587 11.9980 BFGS: 76 16:23:32 -311.893964 11.9263 BFGS: 77 16:23:32 -313.224743 11.8329 BFGS: 78 16:23:32 -314.548178 11.7294 BFGS: 79 16:23:32 -315.871453 11.6069 BFGS: 80 16:23:32 -317.191100 11.4669 BFGS: 81 16:23:32 -318.508861 11.3055 BFGS: 82 16:23:32 -319.820733 11.1230 BFGS: 83 16:23:33 -321.127273 10.9164 BFGS: 84 16:23:33 -322.424392 10.6861 BFGS: 85 16:23:33 -323.709718 10.4308 BFGS: 86 16:23:33 -324.979752 10.1512 BFGS: 87 16:23:33 -326.232112 9.8480 BFGS: 88 16:23:33 -327.463553 9.5239 BFGS: 89 16:23:33 -328.673493 9.2674 BFGS: 90 16:23:33 -329.861649 9.1054 BFGS: 91 16:23:33 -331.026487 8.9479 BFGS: 92 16:23:33 -332.171023 8.7946 BFGS: 93 16:23:33 -333.296818 8.6492 BFGS: 94 16:23:33 -334.405276 8.6576 BFGS: 95 16:23:33 -335.498104 8.6670 BFGS: 96 16:23:33 -336.577900 8.6729 BFGS: 97 16:23:33 -337.646300 8.6760 BFGS: 98 16:23:33 -338.705839 8.6741 BFGS: 99 16:23:33 -339.757317 8.6653 BFGS: 100 16:23:33 -340.803000 8.6544 BFGS: 101 16:23:33 -341.844056 8.6741 BFGS: 102 16:23:33 -342.882172 8.8154 BFGS: 103 16:23:34 -343.918381 8.9568 BFGS: 104 16:23:34 -344.952960 9.0985 BFGS: 105 16:23:34 -345.987056 9.2397 BFGS: 106 16:23:34 -347.020547 9.3785 BFGS: 107 16:23:34 -348.052988 9.5160 BFGS: 108 16:23:34 -349.086127 9.6475 BFGS: 109 16:23:34 -350.118155 9.7730 BFGS: 110 16:23:34 -351.151137 9.8887 BFGS: 111 16:23:34 -352.183394 9.9940 BFGS: 112 16:23:34 -353.215517 10.0799 BFGS: 113 16:23:34 -354.246386 10.1582 BFGS: 114 16:23:34 -355.276476 10.2153 BFGS: 115 16:23:34 -356.302750 10.2541 BFGS: 116 16:23:34 -357.326940 10.2648 BFGS: 117 16:23:34 -358.345335 10.2452 BFGS: 118 16:23:34 -359.357755 10.1897 BFGS: 119 16:23:34 -360.360907 10.3087 BFGS: 120 16:23:34 -361.354774 10.4876 BFGS: 121 16:23:34 -362.335250 10.6118 BFGS: 122 16:23:34 -363.304498 10.7871 BFGS: 123 16:23:34 -364.256866 10.8662 BFGS: 124 16:23:34 -365.196547 11.0413 BFGS: 125 16:23:34 -366.115536 11.0887 BFGS: 126 16:23:34 -367.020697 11.2414 BFGS: 127 16:23:34 -367.909660 11.2845 BFGS: 128 16:23:34 -368.788665 11.4028 BFGS: 129 16:23:34 -369.657507 11.8239 BFGS: 130 16:23:34 -370.520657 12.2482 BFGS: 131 16:23:35 -371.379219 12.6990 BFGS: 132 16:23:35 -372.235515 13.0846 BFGS: 133 16:23:35 -373.091423 13.4679 BFGS: 134 16:23:35 -373.949101 13.8046 BFGS: 135 16:23:35 -374.808029 14.1244 BFGS: 136 16:23:35 -375.670118 14.4024 BFGS: 137 16:23:35 -376.535719 14.6663 BFGS: 138 16:23:35 -377.405433 15.0425 BFGS: 139 16:23:35 -378.279034 15.4985 BFGS: 140 16:23:36 -379.159645 15.9440 BFGS: 141 16:23:36 -380.038678 16.3862 BFGS: 142 16:23:36 -380.923727 16.8179 BFGS: 143 16:23:36 -381.812594 17.2675 BFGS: 144 16:23:36 -382.706468 17.7061 BFGS: 145 16:23:36 -383.604464 18.1656 BFGS: 146 16:23:36 -384.509743 18.6068 BFGS: 147 16:23:36 -385.418940 19.0846 BFGS: 148 16:23:36 -386.339628 19.5148 BFGS: 149 16:23:36 -387.261827 20.0199 BFGS: 150 16:23:36 -388.201282 20.4192 BFGS: 151 16:23:37 -389.136139 20.9368 BFGS: 152 16:23:37 -390.090052 21.3249 BFGS: 153 16:23:37 -391.044250 21.8044 BFGS: 154 16:23:37 -392.012479 22.1995 BFGS: 155 16:23:37 -392.984754 22.6269 BFGS: 156 16:23:37 -393.968476 23.0005 BFGS: 157 16:23:38 -394.957945 23.3752 BFGS: 158 16:23:38 -395.956216 23.7026 BFGS: 159 16:23:38 -396.960019 24.0156 BFGS: 160 16:23:38 -397.972597 24.2815 BFGS: 161 16:23:38 -398.988704 24.5233 BFGS: 162 16:23:38 -400.011988 24.7138 BFGS: 163 16:23:39 -401.040009 24.8799 BFGS: 164 16:23:39 -402.071065 24.9981 BFGS: 165 16:23:39 -403.104989 25.0886 BFGS: 166 16:23:39 -404.142790 25.1347 BFGS: 167 16:23:39 -405.182458 25.1551 BFGS: 168 16:23:39 -406.225607 25.1301 BFGS: 169 16:23:39 -407.268018 26.0672 BFGS: 170 16:23:39 -408.314614 27.1658 BFGS: 171 16:23:40 -409.358588 28.2083 BFGS: 172 16:23:40 -410.407823 29.4053 BFGS: 173 16:23:40 -411.450497 30.4136 BFGS: 174 16:23:40 -412.504169 31.7350 BFGS: 175 16:23:40 -413.547613 32.7083 BFGS: 176 16:23:40 -414.605913 34.0484 BFGS: 177 16:23:40 -415.659905 35.1010 BFGS: 178 16:23:40 -416.726760 36.3767 BFGS: 179 16:23:40 -417.795326 37.4853 BFGS: 180 16:23:40 -418.872921 38.7018 BFGS: 181 16:23:40 -419.944353 39.7896 BFGS: 182 16:23:40 -421.007557 40.9118 BFGS: 183 16:23:40 -422.046518 41.8611 BFGS: 184 16:23:41 -423.062834 42.7791 BFGS: 185 16:23:41 -424.056698 43.4741 BFGS: 186 16:23:41 -425.051212 44.1176 BFGS: 187 16:23:41 -426.062502 44.5302 BFGS: 188 16:23:41 -427.111432 44.9186 BFGS: 189 16:23:41 -428.194114 45.1172 BFGS: 190 16:23:41 -429.317908 45.3415 BFGS: 191 16:23:41 -430.467709 45.4163 BFGS: 192 16:23:42 -431.638710 45.5191 BFGS: 193 16:23:42 -432.819595 45.5348 BFGS: 194 16:23:42 -434.003735 45.5486 BFGS: 195 16:23:42 -435.187172 45.5070 BFGS: 196 16:23:42 -436.368145 45.4429 BFGS: 197 16:23:42 -437.540378 45.3307 BFGS: 198 16:23:43 -438.701024 45.1832 BFGS: 199 16:23:43 -439.847732 44.9819 BFGS: 200 16:23:43 -440.980515 44.7429 BFGS: 201 16:23:43 -442.096940 44.4400 BFGS: 202 16:23:43 -443.196904 44.7154 BFGS: 203 16:23:43 -444.278769 44.9442 BFGS: 204 16:23:43 -445.345338 45.2795 BFGS: 205 16:23:43 -446.395975 45.3576 BFGS: 206 16:23:44 -447.434396 45.6410 BFGS: 207 16:23:44 -448.460261 45.6313 BFGS: 208 16:23:44 -449.478268 45.8002 BFGS: 209 16:23:44 -450.487215 45.7924 BFGS: 210 16:23:44 -451.488867 45.8417 BFGS: 211 16:23:44 -452.485089 45.8235 BFGS: 212 16:23:44 -453.484152 45.7875 BFGS: 213 16:23:44 -454.484418 45.7295 BFGS: 214 16:23:45 -455.489947 45.6230 BFGS: 215 16:23:45 -456.499463 45.5098 BFGS: 216 16:23:45 -457.518888 45.3432 BFGS: 217 16:23:45 -458.546409 45.1608 BFGS: 218 16:23:45 -459.590819 44.9241 BFGS: 219 16:23:45 -460.647985 44.6658 BFGS: 220 16:23:45 -461.726942 44.3515 BFGS: 221 16:23:46 -462.823464 44.0135 BFGS: 222 16:23:46 -463.945544 43.6136 BFGS: 223 16:23:46 -465.093836 43.1924 BFGS: 224 16:23:46 -466.282694 42.6893 BFGS: 225 16:23:46 -467.514112 42.1637 BFGS: 226 16:23:46 -468.798055 41.5269 BFGS: 227 16:23:46 -470.140063 40.8745 BFGS: 228 16:23:46 -471.553683 40.0820 BFGS: 229 16:23:46 -473.055949 39.2652 BFGS: 230 16:23:47 -474.651242 38.2554 BFGS: 231 16:23:47 -476.367625 37.2260 BFGS: 232 16:23:47 -478.215584 35.9278 BFGS: 233 16:23:47 -480.226683 34.5960 BFGS: 234 16:23:47 -482.408586 32.9035 BFGS: 235 16:23:47 -484.817849 31.1425 BFGS: 236 16:23:47 -487.471046 28.8571 BFGS: 237 16:23:47 -490.479075 26.4003 BFGS: 238 16:23:47 -493.706810 23.2415 BFGS: 239 16:23:47 -496.973809 20.3682 BFGS: 240 16:23:47 -500.195474 19.2446 BFGS: 241 16:23:48 -503.284719 17.7551 BFGS: 242 16:23:48 -506.140217 16.3407 BFGS: 243 16:23:48 -508.663468 14.7545 BFGS: 244 16:23:48 -510.877971 13.3039 BFGS: 245 16:23:48 -512.761920 12.7457 BFGS: 246 16:23:48 -514.425551 13.7607 BFGS: 247 16:23:48 -515.843760 14.8272 BFGS: 248 16:23:48 -517.159748 15.5228 BFGS: 249 16:23:48 -518.296401 16.3573 BFGS: 250 16:23:49 -519.401593 16.8516 BFGS: 251 16:23:49 -520.381456 17.4920 BFGS: 252 16:23:49 -521.354888 17.8707 BFGS: 253 16:23:49 -522.254451 18.3239 BFGS: 254 16:23:49 -523.150405 18.6042 BFGS: 255 16:23:49 -524.011467 18.8948 BFGS: 256 16:23:49 -524.871647 19.0670 BFGS: 257 16:23:49 -525.721134 19.2070 BFGS: 258 16:23:49 -526.577136 19.2587 BFGS: 259 16:23:49 -527.436782 19.2612 BFGS: 260 16:23:49 -528.309984 19.1915 BFGS: 261 16:23:49 -529.199904 19.0688 BFGS: 262 16:23:49 -530.110473 18.8881 BFGS: 263 16:23:49 -531.043102 18.6665 BFGS: 264 16:23:50 -532.001081 18.4028 BFGS: 265 16:23:50 -532.983403 18.1137 BFGS: 266 16:23:50 -533.988142 17.8011 BFGS: 267 16:23:50 -535.001186 17.4691 BFGS: 268 16:23:50 -536.020713 17.1241 BFGS: 269 16:23:50 -537.044041 16.7729 BFGS: 270 16:23:51 -538.069066 16.4060 BFGS: 271 16:23:51 -539.091059 16.0374 BFGS: 272 16:23:51 -540.106334 15.6524 BFGS: 273 16:23:51 -541.110131 15.2494 BFGS: 274 16:23:51 -542.097271 14.8198 BFGS: 275 16:23:51 -543.062476 14.4967 BFGS: 276 16:23:51 -544.001193 14.1385 BFGS: 277 16:23:51 -544.908752 13.6199 BFGS: 278 16:23:51 -545.779595 13.0002 BFGS: 279 16:23:52 -546.614073 13.1646 BFGS: 280 16:23:52 -547.413310 13.2243 BFGS: 281 16:23:52 -548.185350 13.1550 BFGS: 282 16:23:52 -548.946128 12.9523 BFGS: 283 16:23:52 -549.721740 12.5992 BFGS: 284 16:23:52 -550.549481 12.1058 BFGS: 285 16:23:52 -551.476995 12.6963 BFGS: 286 16:23:52 -552.564598 13.8251 BFGS: 287 16:23:52 -553.598656 14.8530 BFGS: 288 16:23:53 -554.608674 15.7493 BFGS: 289 16:23:53 -555.623359 16.5752 BFGS: 290 16:23:53 -556.658551 17.3293 BFGS: 291 16:23:53 -557.720538 18.0248 BFGS: 292 16:23:53 -558.812622 18.6549 BFGS: 293 16:23:53 -559.932458 19.2226 BFGS: 294 16:23:53 -561.077844 19.7048 BFGS: 295 16:23:53 -562.243237 20.0950 BFGS: 296 16:23:54 -563.422889 20.3666 BFGS: 297 16:23:54 -564.605933 20.5046 BFGS: 298 16:23:54 -565.779600 20.4923 BFGS: 299 16:23:54 -566.936703 20.3210 BFGS: 300 16:23:54 -568.066190 20.0098 BFGS: 301 16:23:54 -569.170704 19.5828 BFGS: 302 16:23:54 -570.262656 19.1001 BFGS: 303 16:23:54 -571.357976 18.6427 BFGS: 304 16:23:54 -572.353926 18.3116 BFGS: 305 16:23:54 -573.324496 18.0801 BFGS: 306 16:23:54 -574.307813 17.9190 BFGS: 307 16:23:54 -575.321148 17.8180 BFGS: 308 16:23:54 -576.373360 17.7627 BFGS: 309 16:23:54 -577.467588 17.7531 BFGS: 310 16:23:54 -578.603636 17.7771 BFGS: 311 16:23:54 -579.779905 17.8365 BFGS: 312 16:23:54 -580.995462 17.9271 BFGS: 313 16:23:54 -582.246726 18.0390 BFGS: 314 16:23:54 -583.531624 18.1743 BFGS: 315 16:23:54 -584.846602 18.3235 BFGS: 316 16:23:54 -586.188967 18.4855 BFGS: 317 16:23:55 -587.554834 18.6533 BFGS: 318 16:23:55 -588.940443 18.8232 BFGS: 319 16:23:55 -590.344432 18.9856 BFGS: 320 16:23:55 -591.760756 19.1413 BFGS: 321 16:23:55 -593.189378 19.2796 BFGS: 322 16:23:55 -594.629411 19.4028 BFGS: 323 16:23:55 -596.080338 19.5101 BFGS: 324 16:23:55 -597.543934 19.5995 BFGS: 325 16:23:55 -599.016759 19.6737 BFGS: 326 16:23:55 -600.501524 19.7329 BFGS: 327 16:23:55 -601.999442 19.7763 BFGS: 328 16:23:55 -603.512333 19.8074 BFGS: 329 16:23:55 -605.041689 19.8316 BFGS: 330 16:23:55 -606.587014 19.8464 BFGS: 331 16:23:55 -608.146986 19.8643 BFGS: 332 16:23:55 -609.720779 19.8708 BFGS: 333 16:23:55 -611.296782 19.8877 BFGS: 334 16:23:55 -612.919393 19.7419 BFGS: 335 16:23:56 -614.366849 20.4358 BFGS: 336 16:23:56 -615.976502 20.4965 BFGS: 337 16:23:56 -617.689560 20.3311 BFGS: 338 16:23:56 -619.413362 20.2446 BFGS: 339 16:23:56 -621.214567 20.0973 BFGS: 340 16:23:56 -623.071686 19.9853 BFGS: 341 16:23:56 -625.035082 19.8312 BFGS: 342 16:23:56 -627.092623 19.7049 BFGS: 343 16:23:56 -629.298462 19.5370 BFGS: 344 16:23:57 -631.628077 19.4077 BFGS: 345 16:23:57 -634.075648 19.2610 BFGS: 346 16:23:57 -636.403495 19.1588 BFGS: 347 16:23:57 -638.580824 19.0623 BFGS: 348 16:23:57 -640.630875 19.0038 BFGS: 349 16:23:57 -642.536396 18.9422 BFGS: 350 16:23:57 -644.318723 18.9111 BFGS: 351 16:23:57 -645.966326 18.8775 BFGS: 352 16:23:57 -647.504751 18.8670 BFGS: 353 16:23:57 -648.926634 18.8619 BFGS: 354 16:23:57 -650.276369 18.8696 BFGS: 355 16:23:58 -651.513497 18.8771 BFGS: 356 16:23:58 -652.660233 19.5651 BFGS: 357 16:23:58 -653.713718 20.2870 BFGS: 358 16:23:58 -654.700204 20.9804 BFGS: 359 16:23:58 -655.625327 21.6526 BFGS: 360 16:23:58 -656.510724 22.2851 BFGS: 361 16:23:58 -657.368879 22.8973 BFGS: 362 16:23:58 -658.218847 23.4738 BFGS: 363 16:23:58 -659.065037 24.0202 BFGS: 364 16:23:58 -659.908755 24.5330 BFGS: 365 16:23:58 -660.770408 25.0210 BFGS: 366 16:23:58 -661.639299 25.4849 BFGS: 367 16:23:58 -662.542324 25.9170 BFGS: 368 16:23:58 -663.462998 26.3240 BFGS: 369 16:23:58 -664.426632 26.7001 BFGS: 370 16:23:58 -665.433087 27.0389 BFGS: 371 16:23:58 -666.501652 27.3551 BFGS: 372 16:23:59 -667.634600 27.6244 BFGS: 373 16:23:59 -668.845829 27.8621 BFGS: 374 16:23:59 -670.157597 28.0523 BFGS: 375 16:23:59 -671.589785 28.1856 BFGS: 376 16:23:59 -673.169739 28.2360 BFGS: 377 16:23:59 -674.873441 28.2035 BFGS: 378 16:23:59 -676.718497 28.0565 BFGS: 379 16:23:59 -678.668236 27.7841 BFGS: 380 16:23:59 -680.689096 27.3792 BFGS: 381 16:23:59 -682.680209 26.8468 BFGS: 382 16:24:00 -684.581714 26.2141 BFGS: 383 16:24:00 -686.348681 25.4842 BFGS: 384 16:24:00 -687.972717 24.7047 BFGS: 385 16:24:00 -689.485595 23.8403 BFGS: 386 16:24:00 -690.876817 22.9568 BFGS: 387 16:24:00 -692.194883 22.0005 BFGS: 388 16:24:00 -693.410251 21.0649 BFGS: 389 16:24:00 -694.588719 20.0483 BFGS: 390 16:24:00 -695.679084 19.0927 BFGS: 391 16:24:00 -696.757970 18.0447 BFGS: 392 16:24:01 -697.753794 17.1024 BFGS: 393 16:24:01 -698.764676 16.0380 BFGS: 394 16:24:01 -699.697007 15.5098 BFGS: 395 16:24:01 -700.657689 15.0036 BFGS: 396 16:24:01 -701.543136 14.4402 BFGS: 397 16:24:01 -702.466335 13.8742 BFGS: 398 16:24:01 -703.320428 13.2595 BFGS: 399 16:24:01 -704.213605 12.6477 BFGS: 400 16:24:01 -705.049460 12.0003 BFGS: 401 16:24:01 -705.915253 11.3603 BFGS: 402 16:24:01 -706.737505 10.6958 BFGS: 403 16:24:01 -707.579252 10.0420 BFGS: 404 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713 16:24:26 -898.717613 17.9499 BFGS: 714 16:24:26 -900.581730 17.5473 BFGS: 715 16:24:26 -902.361097 17.0990 BFGS: 716 16:24:26 -904.053460 16.6324 BFGS: 717 16:24:26 -905.662414 16.1503 BFGS: 718 16:24:26 -907.188688 15.6742 BFGS: 719 16:24:26 -908.639064 15.1549 BFGS: 720 16:24:26 -910.013423 14.6390 BFGS: 721 16:24:26 -911.316446 14.1003 BFGS: 722 16:24:26 -912.551741 13.5846 BFGS: 723 16:24:26 -913.723332 13.0637 BFGS: 724 16:24:27 -914.837474 12.5289 BFGS: 725 16:24:27 -915.894577 12.0034 BFGS: 726 16:24:27 -916.899094 11.4920 BFGS: 727 16:24:27 -917.854753 10.9727 BFGS: 728 16:24:27 -918.762349 10.4810 BFGS: 729 16:24:27 -919.628430 9.9818 BFGS: 730 16:24:27 -920.451289 9.5036 BFGS: 731 16:24:27 -921.233472 9.0058 BFGS: 732 16:24:27 -921.975950 8.5650 BFGS: 733 16:24:27 -922.681968 8.0744 BFGS: 734 16:24:27 -923.350747 7.7688 BFGS: 735 16:24:27 -923.984744 7.5139 BFGS: 736 16:24:27 -924.583796 7.2404 BFGS: 737 16:24:28 -925.149226 6.9806 BFGS: 738 16:24:28 -925.682573 6.7035 BFGS: 739 16:24:28 -926.182383 6.4450 BFGS: 740 16:24:28 -926.653537 6.3592 BFGS: 741 16:24:28 -927.092298 6.3575 BFGS: 742 16:24:28 -927.504509 6.3030 BFGS: 743 16:24:28 -927.885820 6.2691 BFGS: 744 16:24:28 -928.240771 6.1794 BFGS: 745 16:24:28 -928.568672 6.1059 BFGS: 746 16:24:28 -928.872152 5.9832 BFGS: 747 16:24:28 -929.151674 5.8650 BFGS: 748 16:24:28 -929.409226 5.7122 BFGS: 749 16:24:28 -929.645719 5.5534 BFGS: 750 16:24:29 -929.861761 5.3682 BFGS: 751 16:24:29 -930.061204 5.1648 BFGS: 752 16:24:29 -930.241849 4.9485 BFGS: 753 16:24:29 -930.409938 4.6986 BFGS: 754 16:24:29 -930.560602 4.4528 BFGS: 755 16:24:29 -930.703746 4.1496 BFGS: 756 16:24:29 -930.829994 3.8891 BFGS: 757 16:24:29 -930.954325 3.5261 BFGS: 758 16:24:29 -931.063365 3.4770 BFGS: 759 16:24:29 -931.175326 3.4903 BFGS: 760 16:24:29 -931.279921 3.4985 BFGS: 761 16:24:29 -931.398698 3.9700 BFGS: 762 16:24:29 -931.534441 5.1051 BFGS: 763 16:24:29 -931.664504 6.1533 BFGS: 764 16:24:30 -931.794502 6.9972 BFGS: 765 16:24:30 -931.923336 7.6614 BFGS: 766 16:24:30 -932.056346 8.2033 BFGS: 767 16:24:30 -932.188422 8.6321 BFGS: 768 16:24:30 -932.319575 8.9777 BFGS: 769 16:24:30 -932.445872 9.2518 BFGS: 770 16:24:30 -932.567971 9.4691 BFGS: 771 16:24:30 -932.683698 9.6460 BFGS: 772 16:24:30 -932.794578 9.7840 BFGS: 773 16:24:30 -932.899421 9.8811 BFGS: 774 16:24:30 -932.999947 9.9440 BFGS: 775 16:24:30 -933.095717 9.9728 BFGS: 776 16:24:30 -933.189439 9.9639 BFGS: 777 16:24:30 -933.281168 9.9242 BFGS: 778 16:24:31 -933.373224 9.8414 BFGS: 779 16:24:31 -933.467645 9.7146 BFGS: 780 16:24:31 -933.566992 9.5416 BFGS: 781 16:24:31 -933.674358 9.3233 BFGS: 782 16:24:31 -933.794177 9.0616 BFGS: 783 16:24:31 -933.929287 8.7672 BFGS: 784 16:24:31 -934.089580 8.4238 BFGS: 785 16:24:31 -934.283100 8.0390 BFGS: 786 16:24:31 -934.512774 7.6312 BFGS: 787 16:24:31 -934.781355 7.1943 BFGS: 788 16:24:31 -935.053078 6.7060 BFGS: 789 16:24:31 -935.261235 6.1562 BFGS: 790 16:24:31 -935.460005 5.4147 BFGS: 791 16:24:31 -935.663461 4.4097 BFGS: 792 16:24:32 -935.857463 3.1678 BFGS: 793 16:24:32 -935.930144 2.6581 BFGS: 794 16:24:32 -935.998344 2.5498 BFGS: 795 16:24:32 -936.024830 2.4369 BFGS: 796 16:24:32 -936.052773 2.3475 BFGS: 797 16:24:32 -936.079234 2.5192 BFGS: 798 16:24:32 -936.104979 2.5606 BFGS: 799 16:24:32 -936.128172 2.5601 BFGS: 800 16:24:32 -936.160292 2.5042 BFGS: 801 16:24:32 -936.214293 2.5383 BFGS: 802 16:24:32 -936.269486 2.6252 BFGS: 803 16:24:32 -936.327840 2.7347 BFGS: 804 16:24:32 -936.389707 2.8550 BFGS: 805 16:24:32 -936.454606 2.9825 BFGS: 806 16:24:32 -936.522548 3.1066 BFGS: 807 16:24:32 -936.592491 3.2340 BFGS: 808 16:24:32 -936.664042 3.3567 BFGS: 809 16:24:32 -936.737317 3.4758 BFGS: 810 16:24:32 -936.811979 3.5916 BFGS: 811 16:24:32 -936.888223 3.7047 BFGS: 812 16:24:33 -936.965834 3.8137 BFGS: 813 16:24:33 -937.044664 3.9236 BFGS: 814 16:24:33 -937.125065 4.0300 BFGS: 815 16:24:33 -937.206573 4.1327 BFGS: 816 16:24:33 -937.289502 4.2342 BFGS: 817 16:24:33 -937.373618 4.3286 BFGS: 818 16:24:33 -937.458420 4.4274 BFGS: 819 16:24:33 -937.544925 4.5225 BFGS: 820 16:24:33 -937.632385 4.6185 BFGS: 821 16:24:33 -937.721171 4.7093 BFGS: 822 16:24:33 -937.811197 4.7973 BFGS: 823 16:24:33 -937.902399 4.8806 BFGS: 824 16:24:33 -937.994683 4.9636 BFGS: 825 16:24:33 -938.087960 5.0436 BFGS: 826 16:24:33 -938.182785 5.1190 BFGS: 827 16:24:33 -938.278566 5.1902 BFGS: 828 16:24:33 -938.375344 5.2595 BFGS: 829 16:24:33 -938.473177 5.3245 BFGS: 830 16:24:34 -938.572303 5.3853 BFGS: 831 16:24:34 -938.672533 5.4421 BFGS: 832 16:24:34 -938.773779 5.4930 BFGS: 833 16:24:34 -938.876328 5.5415 BFGS: 834 16:24:34 -938.979973 5.5828 BFGS: 835 16:24:34 -939.084831 5.6190 BFGS: 836 16:24:34 -939.190886 5.6485 BFGS: 837 16:24:34 -939.297899 5.6711 BFGS: 838 16:24:34 -939.406507 5.6875 BFGS: 839 16:24:34 -939.514273 5.6865 BFGS: 840 16:24:34 -939.625849 5.7010 BFGS: 841 16:24:34 -939.736869 5.6898 BFGS: 842 16:24:34 -939.849917 5.6777 BFGS: 843 16:24:34 -939.963765 5.6519 BFGS: 844 16:24:34 -940.078680 5.6181 BFGS: 845 16:24:34 -940.194497 5.5756 BFGS: 846 16:24:34 -940.311017 5.5220 BFGS: 847 16:24:34 -940.428214 5.4588 BFGS: 848 16:24:35 -940.545903 5.3838 BFGS: 849 16:24:35 -940.664001 5.2967 BFGS: 850 16:24:35 -940.781836 5.1977 BFGS: 851 16:24:35 -940.900497 5.0882 BFGS: 852 16:24:35 -941.017883 4.9639 BFGS: 853 16:24:35 -941.135378 4.8254 BFGS: 854 16:24:35 -941.250010 4.6764 BFGS: 855 16:24:35 -941.364045 4.5195 BFGS: 856 16:24:35 -941.474505 4.3460 BFGS: 857 16:24:35 -941.583160 4.1783 BFGS: 858 16:24:35 -941.687265 3.9966 BFGS: 859 16:24:35 -941.788314 3.8197 BFGS: 860 16:24:35 -941.884691 3.6392 BFGS: 861 16:24:35 -941.976879 3.5982 BFGS: 862 16:24:35 -942.064133 3.6208 BFGS: 863 16:24:35 -942.142029 3.6343 BFGS: 864 16:24:35 -942.208794 3.6488 BFGS: 865 16:24:35 -942.265882 3.6520 BFGS: 866 16:24:36 -942.318928 3.6749 BFGS: 867 16:24:36 -942.367792 3.6986 BFGS: 868 16:24:36 -942.415977 3.7868 BFGS: 869 16:24:36 -942.461688 3.8744 BFGS: 870 16:24:36 -942.508543 3.9383 BFGS: 871 16:24:36 -942.553530 4.0137 BFGS: 872 16:24:36 -942.599260 4.0620 BFGS: 873 16:24:36 -942.644596 4.1150 BFGS: 874 16:24:36 -942.693728 4.1364 BFGS: 875 16:24:36 -942.745593 4.1747 BFGS: 876 16:24:36 -942.811146 4.1726 BFGS: 877 16:24:36 -942.905954 4.2206 BFGS: 878 16:24:36 -943.037008 4.2006 BFGS: 879 16:24:36 -943.318358 4.5759 BFGS: 880 16:24:36 -943.514970 4.5820 BFGS: 881 16:24:36 -943.773273 4.3720 BFGS: 882 16:24:36 -943.977502 4.1821 BFGS: 883 16:24:36 -944.154420 4.0373 BFGS: 884 16:24:37 -944.315657 3.8682 BFGS: 885 16:24:37 -944.466615 3.6973 BFGS: 886 16:24:37 -944.612162 3.4933 BFGS: 887 16:24:37 -944.749598 3.3077 BFGS: 888 16:24:37 -944.884126 3.0773 BFGS: 889 16:24:37 -945.009220 2.8903 BFGS: 890 16:24:37 -945.135145 2.6401 BFGS: 891 16:24:37 -945.246630 2.4321 BFGS: 892 16:24:37 -945.360697 2.1158 BFGS: 893 16:24:37 -945.455987 1.9311 BFGS: 894 16:24:37 -945.556273 1.9101 BFGS: 895 16:24:37 -945.627903 1.3775 BFGS: 896 16:24:37 -945.699101 1.9469 BFGS: 897 16:24:37 -945.728726 1.0728 BFGS: 898 16:24:37 -945.774647 1.2499 BFGS: 899 16:24:37 -945.802628 1.3327 BFGS: 900 16:24:37 -945.822662 1.3669 BFGS: 901 16:24:37 -945.835665 1.3383 BFGS: 902 16:24:38 -945.842351 1.2543 BFGS: 903 16:24:38 -945.844289 1.1854 BFGS: 904 16:24:38 -945.846546 1.0920 BFGS: 905 16:24:38 -945.847041 1.1056 BFGS: 906 16:24:38 -945.847372 1.1206 BFGS: 907 16:24:38 -945.847518 1.1131 BFGS: 908 16:24:38 -945.847618 1.0956 BFGS: 909 16:24:38 -945.847654 1.0937 BFGS: 910 16:24:38 -945.847685 1.1042 BFGS: 911 16:24:38 -945.847693 1.1053 BFGS: 912 16:24:38 -945.847701 1.1047 BFGS: 913 16:24:38 -945.847703 1.1042 BFGS: 914 16:24:38 -945.847705 1.1037 BFGS: 915 16:24:38 -945.847705 1.1039 BFGS: 916 16:24:38 -945.847705 1.1045 BFGS: 917 16:24:38 -945.847706 1.1047 BFGS: 918 16:24:38 -945.847706 1.1049 BFGS: 919 16:24:38 -945.847706 1.1048 BFGS: 920 16:24:39 -945.847706 1.1047 BFGS: 921 16:24:39 -945.847706 1.1047 BFGS: 922 16:24:39 -945.847706 1.1047 BFGS: 923 16:24:39 -945.847706 1.1046 BFGS: 924 16:24:39 -945.847706 1.1046 BFGS: 925 16:24:39 -945.847706 1.1045 BFGS: 926 16:24:39 -945.847706 1.1044 BFGS: 927 16:24:39 -945.847706 1.1042 BFGS: 928 16:24:39 -945.847706 1.1039 BFGS: 929 16:24:39 -945.847707 1.1034 BFGS: 930 16:24:39 -945.847709 1.1025 BFGS: 931 16:24:39 -945.847713 1.1009 BFGS: 932 16:24:39 -945.847725 1.0984 BFGS: 933 16:24:39 -945.847756 1.0942 BFGS: 934 16:24:39 -945.847838 1.0872 BFGS: 935 16:24:39 -945.848052 1.0754 BFGS: 936 16:24:39 -945.848610 1.0556 BFGS: 937 16:24:39 -945.850068 1.0220 BFGS: 938 16:24:40 -945.853860 1.0147 BFGS: 939 16:24:40 -945.863612 1.0220 BFGS: 940 16:24:40 -945.887949 1.0424 BFGS: 941 16:24:40 -945.944324 1.1205 BFGS: 942 16:24:40 -946.048518 1.2559 BFGS: 943 16:24:40 -946.147920 1.2681 BFGS: 944 16:24:40 -946.241590 1.1357 BFGS: 945 16:24:40 -946.318737 0.9053 BFGS: 946 16:24:40 -946.368050 0.7670 BFGS: 947 16:24:40 -946.380222 0.7140 BFGS: 948 16:24:40 -946.380831 0.6943 BFGS: 949 16:24:40 -946.381297 0.6704 BFGS: 950 16:24:40 -946.381513 0.6602 BFGS: 951 16:24:40 -946.381665 0.6612 BFGS: 952 16:24:40 -946.381725 0.6594 BFGS: 953 16:24:40 -946.381752 0.6656 BFGS: 954 16:24:40 -946.381763 0.6699 BFGS: 955 16:24:40 -946.381769 0.6778 BFGS: 956 16:24:41 -946.381769 0.6784 BFGS: 957 16:24:41 -946.381770 0.6795 BFGS: 958 16:24:41 -946.381770 0.6801 BFGS: 959 16:24:41 -946.381773 0.6816 BFGS: 960 16:24:41 -946.381778 0.6834 BFGS: 961 16:24:41 -946.381793 0.6867 BFGS: 962 16:24:41 -946.381829 0.6915 BFGS: 963 16:24:41 -946.381897 0.7151 BFGS: 964 16:24:41 -946.382025 0.7068 BFGS: 965 16:24:41 -946.383024 0.6628 BFGS: 966 16:24:41 -946.384904 0.6115 BFGS: 967 16:24:41 -946.389129 0.5951 BFGS: 968 16:24:41 -946.401082 0.5463 BFGS: 969 16:24:41 -946.425488 0.5459 BFGS: 970 16:24:41 -946.455441 0.5514 BFGS: 971 16:24:41 -946.479596 0.4669 BFGS: 972 16:24:41 -946.498995 0.3557 BFGS: 973 16:24:41 -946.514117 0.1782 BFGS: 974 16:24:42 -946.522542 0.0803 BFGS: 975 16:24:42 -946.524965 0.0519 BFGS: 976 16:24:42 -946.525188 0.0271 BFGS: 977 16:24:42 -946.525307 0.0117 BFGS: 978 16:24:42 -946.524070 0.0809 BFGS: 979 16:24:42 -946.525386 0.0134 BFGS: 980 16:24:42 -946.525417 0.0124 BFGS: 981 16:24:42 -946.525428 0.0089 BFGS: 982 16:24:42 -946.525432 0.0022 BFGS: 983 16:24:42 -946.525432 0.0014 BFGS: 984 16:24:42 -946.525433 0.0005 BFGS: 985 16:24:42 -946.525433 0.0002 BFGS: 986 16:24:42 -946.525433 0.0001 BFGS: 987 16:24:42 -946.525433 0.0000 BFGS: 988 16:24:42 -946.525433 0.0000 BFGS: 989 16:24:42 -946.525433 0.0000 BFGS: 990 16:24:42 -946.525433 0.0000 BFGS: 991 16:24:42 -946.525433 0.0000 BFGS: 992 16:24:42 -946.525433 0.0000 BFGS: 993 16:24:43 -946.525433 0.0000 BFGS: 994 16:24:43 -946.525433 0.0000 BFGS: 995 16:24:43 -946.525433 0.0000 BFGS: 996 16:24:43 -946.525433 0.0000 BFGS: 997 16:24:43 -946.525433 0.0000 BFGS: 998 16:24:43 -946.525433 0.0000 Minimization converged after 998 steps. Maximum force component: 5.711143642397496e-09 eV/Angstrom Maximum stress component: 2.200652216302643e-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'] basis = [[6.76961501e-01 6.14745625e-01 2.93951574e-02] [3.23038499e-01 1.14745625e-01 4.70604843e-01] [3.23038499e-01 3.85254375e-01 9.70604843e-01] [6.76961501e-01 8.85254375e-01 5.29395157e-01] [5.36880328e-01 1.72222304e-01 1.80490072e-01] [4.63119672e-01 6.72222304e-01 3.19509928e-01] [4.63119672e-01 8.27777696e-01 8.19509928e-01] [5.36880328e-01 3.27777696e-01 6.80490072e-01] [7.50000000e-01 2.73201983e-01 1.00000000e+00] [2.50000000e-01 7.73201983e-01 5.00000000e-01] [2.50000000e-01 7.26798017e-01 2.31903385e-12] [7.50000000e-01 2.26798017e-01 5.00000000e-01] [8.23038499e-01 6.14745625e-01 9.70604843e-01] [1.76961501e-01 1.14745625e-01 5.29395157e-01] [1.76961501e-01 3.85254375e-01 2.93951574e-02] [8.23038499e-01 8.85254375e-01 4.70604843e-01] [8.91184250e-01 5.20769144e-01 6.55841027e-01] [1.08815750e-01 2.07691441e-02 8.44158973e-01] [1.08815750e-01 4.79230856e-01 3.44158973e-01] [8.91184250e-01 9.79230856e-01 1.55841027e-01] [6.08815750e-01 5.20769144e-01 3.44158973e-01] [3.91184250e-01 2.07691441e-02 1.55841027e-01] [3.91184250e-01 4.79230856e-01 6.55841027e-01] [6.08815750e-01 9.79230856e-01 8.44158973e-01] [9.63119672e-01 3.27777696e-01 3.19509928e-01] [3.68803282e-02 8.27777696e-01 1.80490072e-01] [3.68803282e-02 6.72222304e-01 6.80490072e-01] [9.63119672e-01 1.72222304e-01 8.19509928e-01]] cellpar = Cell([[11.219043508339372, -1.2945201374668565e-16, 7.007414993682449], [2.209954644134193e-18, 5.316141932914883, 8.339648524100092e-18], [-3.656440054647969, 5.0947433297906706e-17, 0.6783665371529386]]) forces = [[ 5.71114364e-09 7.13532616e-10 -2.82996849e-09] [-5.71114364e-09 7.13532616e-10 2.82996849e-09] [-5.71114364e-09 -7.13532616e-10 2.82996849e-09] [ 5.71114364e-09 -7.13532616e-10 -2.82996849e-09] [ 7.39190978e-10 -1.66332743e-09 -4.48703982e-09] [-7.39190978e-10 -1.66332743e-09 4.48703982e-09] [-7.39190978e-10 1.66332743e-09 4.48703982e-09] [ 7.39190978e-10 1.66332743e-09 -4.48703982e-09] [-3.70889599e-10 3.19879132e-09 -6.34508440e-10] [ 3.70889599e-10 3.19879132e-09 6.34508440e-10] [ 3.70889599e-10 -3.19879132e-09 6.34508440e-10] [-3.70889599e-10 -3.19879132e-09 -6.34508440e-10] [ 7.81733203e-10 -8.29932383e-10 1.52568356e-09] [-7.81733203e-10 -8.29932383e-10 -1.52568356e-09] [-7.81733203e-10 8.29932383e-10 -1.52568356e-09] [ 7.81733203e-10 8.29932383e-10 1.52568356e-09] [-3.60171968e-09 2.39104227e-11 5.35161813e-09] [ 3.60171968e-09 2.39104227e-11 -5.35161813e-09] [ 3.60171968e-09 -2.39104227e-11 -5.35161813e-09] [-3.60171968e-09 -2.39104227e-11 5.35161813e-09] [-4.11916671e-09 2.89178504e-09 2.05505220e-09] [ 4.11916671e-09 2.89178504e-09 -2.05505220e-09] [ 4.11916671e-09 -2.89178504e-09 -2.05505220e-09] [-4.11916671e-09 -2.89178504e-09 2.05505220e-09] [ 3.57470717e-09 1.24687806e-09 4.49175578e-09] [-3.57470717e-09 1.24687806e-09 -4.49175578e-09] [-3.57470717e-09 -1.24687806e-09 -4.49175578e-09] [ 3.57470717e-09 -1.24687806e-09 4.49175578e-09]] stress = [-2.20065222e-10 6.33269267e-11 7.84022523e-11 4.30935072e-29 -1.40952629e-10 1.29143262e-28] energy per atom = -33.804479732794604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mP28_14_7e, while relaxed is A_mC28_15_e3f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.