element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_186_3a7b_3a7b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7991', '16.338712', '0.13749776', '0.28749788', '0.43749901', '0.40000844', '0.099995133', '0.25000262', '0.087496755', '0.6874978', '0.23749748', '0.83749806', '0.38749854', '0.98748384', '0.5375145', '0.94999827', '0.34999735', '0.80000427', '0.19999984', '0.65000667', '0.05000332', '0.50000247'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.13749776] [0. 0. 0.28749788] [0. 0. 0.43749901] [0.33333333 0.66666667 0.08749675] [0.33333333 0.66666667 0.6874978 ] [0.33333333 0.66666667 0.23749748] [0.33333333 0.66666667 0.83749806] [0.33333333 0.66666667 0.38749854] [0.33333333 0.66666667 0.98748384] [0.33333333 0.66666667 0.5375145 ] [0. 0. 0.40000844] [0. 0. 0.09999513] [0. 0. 0.25000262] [0.33333333 0.66666667 0.94999827] [0.33333333 0.66666667 0.34999735] [0.33333333 0.66666667 0.80000427] [0.33333333 0.66666667 0.19999984] [0.33333333 0.66666667 0.65000667] [0.33333333 0.66666667 0.05000332] [0.33333333 0.66666667 0.50000247]] spacegroup = 186 cell = [[3.7991, 0, 0], [-1.89955, 3.2901171115175, 0], [0, 0, 62.0724]] ========================================= Step Time Energy fmax BFGS: 0 11:42:49 -116.109996 3.223345 BFGS: 1 11:42:49 -116.551988 3.210351 BFGS: 2 11:42:49 -117.029999 3.195624 BFGS: 3 11:42:49 -117.505870 3.180187 BFGS: 4 11:42:49 -117.979458 3.163989 BFGS: 5 11:42:49 -118.450621 3.146983 BFGS: 6 11:42:49 -118.919214 3.129130 BFGS: 7 11:42:49 -119.385094 3.110390 BFGS: 8 11:42:49 -119.848113 3.090729 BFGS: 9 11:42:49 -120.308123 3.070114 BFGS: 10 11:42:49 -120.764973 3.048514 BFGS: 11 11:42:49 -121.218509 3.025898 BFGS: 12 11:42:49 -121.668572 3.002236 BFGS: 13 11:42:49 -122.117415 3.001004 BFGS: 14 11:42:50 -122.563746 2.975366 BFGS: 15 11:42:50 -123.006135 2.949188 BFGS: 16 11:42:50 -123.444466 2.921921 BFGS: 17 11:42:50 -123.878464 2.892921 BFGS: 18 11:42:50 -124.307981 2.862671 BFGS: 19 11:42:50 -124.732834 2.831154 BFGS: 20 11:42:50 -125.152837 2.798347 BFGS: 21 11:42:50 -125.567796 2.764222 BFGS: 22 11:42:50 -125.977511 2.728751 BFGS: 23 11:42:50 -126.381779 2.691901 BFGS: 24 11:42:50 -126.780390 2.653642 BFGS: 25 11:42:50 -127.173131 2.613938 BFGS: 26 11:42:51 -127.559781 2.572756 BFGS: 27 11:42:51 -127.940115 2.530059 BFGS: 28 11:42:51 -128.313903 2.485810 BFGS: 29 11:42:51 -128.680908 2.439974 BFGS: 30 11:42:51 -129.040890 2.392511 BFGS: 31 11:42:51 -129.393614 2.343548 BFGS: 32 11:42:51 -129.738815 2.292716 BFGS: 33 11:42:51 -130.076234 2.240138 BFGS: 34 11:42:51 -130.405606 2.185773 BFGS: 35 11:42:51 -130.726659 2.129578 BFGS: 36 11:42:51 -131.039115 2.071509 BFGS: 37 11:42:52 -131.342689 2.011523 BFGS: 38 11:42:52 -131.637091 1.949574 BFGS: 39 11:42:52 -131.922022 1.885618 BFGS: 40 11:42:52 -132.197183 1.819890 BFGS: 41 11:42:52 -132.462289 1.752088 BFGS: 42 11:42:52 -132.717084 1.681938 BFGS: 43 11:42:52 -132.961146 1.609510 BFGS: 44 11:42:52 -133.194149 1.534809 BFGS: 45 11:42:52 -133.415752 1.457800 BFGS: 46 11:42:52 -133.625609 1.378436 BFGS: 47 11:42:52 -133.823365 1.296668 BFGS: 48 11:42:52 -134.008659 1.212444 BFGS: 49 11:42:52 -134.181120 1.125711 BFGS: 50 11:42:52 -134.340372 1.036418 BFGS: 51 11:42:52 -134.486033 0.944511 BFGS: 52 11:42:52 -134.617712 0.849941 BFGS: 53 11:42:52 -134.735025 0.752898 BFGS: 54 11:42:52 -134.837649 0.653179 BFGS: 55 11:42:52 -134.925097 0.550451 BFGS: 56 11:42:52 -134.996947 0.444766 BFGS: 57 11:42:52 -135.052789 0.336231 BFGS: 58 11:42:53 -135.092220 0.224860 BFGS: 59 11:42:53 -135.114860 0.110759 BFGS: 60 11:42:53 -135.120689 0.033654 BFGS: 61 11:42:53 -135.120729 0.032987 BFGS: 62 11:42:53 -135.121008 0.027585 BFGS: 63 11:42:53 -135.121285 0.034457 BFGS: 64 11:42:53 -135.121585 0.035518 BFGS: 65 11:42:53 -135.121716 0.030554 BFGS: 66 11:42:53 -135.121781 0.026155 BFGS: 67 11:42:53 -135.121867 0.030433 BFGS: 68 11:42:53 -135.122062 0.041582 BFGS: 69 11:42:53 -135.122468 0.057677 BFGS: 70 11:42:53 -135.123224 0.076365 BFGS: 71 11:42:53 -135.124493 0.094241 BFGS: 72 11:42:53 -135.125953 0.122661 BFGS: 73 11:42:53 -135.128774 0.156555 BFGS: 74 11:42:53 -135.134390 0.193175 BFGS: 75 11:42:53 -135.141923 0.226785 BFGS: 76 11:42:53 -135.152853 0.265195 BFGS: 77 11:42:53 -135.165835 0.301373 BFGS: 78 11:42:54 -135.182517 0.340159 BFGS: 79 11:42:54 -135.201499 0.378258 BFGS: 80 11:42:54 -135.224106 0.417645 BFGS: 81 11:42:54 -135.249365 0.457104 BFGS: 82 11:42:54 -135.278060 0.498939 BFGS: 83 11:42:54 -135.309632 0.538675 BFGS: 84 11:42:54 -135.344631 0.579655 BFGS: 85 11:42:54 -135.382744 0.621946 BFGS: 86 11:42:54 -135.424125 0.663519 BFGS: 87 11:42:54 -135.468805 0.705952 BFGS: 88 11:42:54 -135.516763 0.748838 BFGS: 89 11:42:54 -135.568073 0.792231 BFGS: 90 11:42:54 -135.622773 0.836144 BFGS: 91 11:42:54 -135.680928 0.880577 BFGS: 92 11:42:55 -135.742625 0.925622 BFGS: 93 11:42:55 -135.807911 0.971236 BFGS: 94 11:42:55 -135.876911 1.017476 BFGS: 95 11:42:55 -135.949735 1.064364 BFGS: 96 11:42:55 -136.026545 1.111987 BFGS: 97 11:42:55 -136.107496 1.160403 BFGS: 98 11:42:55 -136.192790 1.209887 BFGS: 99 11:42:55 -136.282637 1.260032 BFGS: 100 11:42:55 -136.377462 1.311146 BFGS: 101 11:42:55 -136.477587 1.363649 BFGS: 102 11:42:55 -136.583468 1.417164 BFGS: 103 11:42:55 -136.695802 1.472036 BFGS: 104 11:42:55 -136.815346 1.528530 BFGS: 105 11:42:55 -136.943154 1.588014 BFGS: 106 11:42:55 -137.080697 1.648908 BFGS: 107 11:42:55 -137.229607 1.711964 BFGS: 108 11:42:55 -137.392559 1.778395 BFGS: 109 11:42:56 -137.573302 1.848280 BFGS: 110 11:42:56 -137.777124 1.923402 BFGS: 111 11:42:56 -138.013168 2.008522 BFGS: 112 11:42:56 -138.294084 2.097487 BFGS: 113 11:42:56 -138.638955 2.200202 BFGS: 114 11:42:56 -139.082794 2.312960 BFGS: 115 11:42:56 -139.689265 2.450463 BFGS: 116 11:42:56 -140.623145 2.626274 BFGS: 117 11:42:56 -141.908131 3.251712 BFGS: 118 11:42:56 -143.387536 3.937537 BFGS: 119 11:42:56 -145.007878 4.562498 BFGS: 120 11:42:56 -146.696999 5.089105 BFGS: 121 11:42:56 -148.009120 5.416827 BFGS: 122 11:42:56 -148.624830 5.543666 BFGS: 123 11:42:56 -149.589697 5.709266 BFGS: 124 11:42:56 -150.538012 5.842026 BFGS: 125 11:42:57 -151.461999 5.944466 BFGS: 126 11:42:57 -152.358873 6.019666 BFGS: 127 11:42:57 -153.228563 6.070648 BFGS: 128 11:42:57 -154.072487 6.100051 BFGS: 129 11:42:57 -154.892836 6.110015 BFGS: 130 11:42:57 -155.692455 6.109415 BFGS: 131 11:42:57 -156.473418 6.086270 BFGS: 132 11:42:57 -157.238382 6.047163 BFGS: 133 11:42:57 -157.989659 5.992982 BFGS: 134 11:42:57 -158.729649 5.924388 BFGS: 135 11:42:57 -159.460235 5.841663 BFGS: 136 11:42:57 -160.183635 5.745745 BFGS: 137 11:42:57 -160.902188 5.637000 BFGS: 138 11:42:57 -161.618074 5.579234 BFGS: 139 11:42:57 -162.333548 5.558033 BFGS: 140 11:42:57 -163.050555 5.527251 BFGS: 141 11:42:57 -163.724794 5.497188 BFGS: 142 11:42:57 -164.306988 5.471420 BFGS: 143 11:42:57 -164.824819 5.451377 BFGS: 144 11:42:57 -165.297760 5.432005 BFGS: 145 11:42:57 -165.742355 5.413392 BFGS: 146 11:42:57 -166.175283 5.392413 BFGS: 147 11:42:57 -166.564365 5.380964 BFGS: 148 11:42:57 -166.943550 5.368156 BFGS: 149 11:42:57 -167.333079 5.350315 BFGS: 150 11:42:57 -167.730608 5.330507 BFGS: 151 11:42:58 -168.132144 5.305509 BFGS: 152 11:42:58 -168.533169 5.280265 BFGS: 153 11:42:58 -168.939244 5.253121 BFGS: 154 11:42:58 -169.350054 5.224786 BFGS: 155 11:42:58 -169.765874 5.195756 BFGS: 156 11:42:58 -170.188472 5.165622 BFGS: 157 11:42:58 -170.617348 5.135247 BFGS: 158 11:42:58 -171.054504 5.103873 BFGS: 159 11:42:58 -171.501235 5.071212 BFGS: 160 11:42:58 -171.957186 5.038073 BFGS: 161 11:42:58 -172.424553 5.003180 BFGS: 162 11:42:58 -172.903932 4.966762 BFGS: 163 11:42:58 -173.396636 4.950393 BFGS: 164 11:42:58 -173.903626 4.949202 BFGS: 165 11:42:58 -174.426486 4.949757 BFGS: 166 11:42:58 -174.963615 4.949261 BFGS: 167 11:42:58 -175.517963 4.950131 BFGS: 168 11:42:58 -176.088814 4.952327 BFGS: 169 11:42:58 -176.675435 4.955426 BFGS: 170 11:42:58 -177.277066 4.959460 BFGS: 171 11:42:58 -177.892952 4.964300 BFGS: 172 11:42:58 -178.522522 4.970167 BFGS: 173 11:42:59 -179.167458 4.975415 BFGS: 174 11:42:59 -179.830247 4.985777 BFGS: 175 11:42:59 -180.516399 5.004976 BFGS: 176 11:42:59 -181.229119 5.032197 BFGS: 177 11:42:59 -181.967225 5.051212 BFGS: 178 11:42:59 -182.728979 5.069386 BFGS: 179 11:42:59 -183.514611 5.086769 BFGS: 180 11:42:59 -184.325133 5.103520 BFGS: 181 11:42:59 -185.161872 5.119710 BFGS: 182 11:42:59 -186.026320 5.135340 BFGS: 183 11:42:59 -186.920248 5.151106 BFGS: 184 11:43:00 -187.845178 5.165321 BFGS: 185 11:43:00 -188.804740 5.175324 BFGS: 186 11:43:00 -189.801720 5.188679 BFGS: 187 11:43:00 -190.834312 5.202517 BFGS: 188 11:43:00 -191.919730 5.217411 BFGS: 189 11:43:00 -193.057155 5.230282 BFGS: 190 11:43:00 -194.259289 5.248054 BFGS: 191 11:43:00 -195.535989 5.268326 BFGS: 192 11:43:00 -196.909689 5.322711 BFGS: 193 11:43:00 -198.402702 5.543880 BFGS: 194 11:43:01 -199.986010 5.858264 BFGS: 195 11:43:01 -201.590765 6.195951 BFGS: 196 11:43:01 -203.219845 6.550278 BFGS: 197 11:43:01 -204.868314 6.910238 BFGS: 198 11:43:01 -206.527985 7.263164 BFGS: 199 11:43:01 -208.185863 7.595075 BFGS: 200 11:43:01 -209.830264 7.892826 BFGS: 201 11:43:01 -211.453877 8.146226 BFGS: 202 11:43:01 -213.056595 8.349586 BFGS: 203 11:43:01 -214.645803 8.501849 BFGS: 204 11:43:02 -216.234002 8.604851 BFGS: 205 11:43:02 -217.838894 8.671387 BFGS: 206 11:43:02 -219.478115 8.682847 BFGS: 207 11:43:02 -221.045916 8.597299 BFGS: 208 11:43:02 -222.555573 8.403794 BFGS: 209 11:43:02 -224.082398 8.102723 BFGS: 210 11:43:02 -225.684008 7.669145 BFGS: 211 11:43:02 -227.389873 7.055863 BFGS: 212 11:43:02 -228.842238 6.426829 BFGS: 213 11:43:02 -230.084405 6.124641 BFGS: 214 11:43:02 -231.183042 6.105493 BFGS: 215 11:43:02 -232.186110 6.079635 BFGS: 216 11:43:02 -233.124225 6.049940 BFGS: 217 11:43:02 -234.015636 6.017509 BFGS: 218 11:43:02 -234.871193 5.983490 BFGS: 219 11:43:02 -235.698499 5.948759 BFGS: 220 11:43:03 -236.503091 5.913911 BFGS: 221 11:43:03 -237.289410 5.879468 BFGS: 222 11:43:03 -238.061079 5.845405 BFGS: 223 11:43:03 -238.820988 5.811975 BFGS: 224 11:43:03 -239.571469 5.779294 BFGS: 225 11:43:03 -240.314647 5.747100 BFGS: 226 11:43:03 -241.052112 5.715218 BFGS: 227 11:43:03 -241.786071 5.683561 BFGS: 228 11:43:03 -242.517828 5.652480 BFGS: 229 11:43:03 -243.248495 5.622661 BFGS: 230 11:43:03 -243.978605 5.590303 BFGS: 231 11:43:04 -244.710851 5.557130 BFGS: 232 11:43:04 -245.446990 5.523385 BFGS: 233 11:43:04 -246.188954 5.487373 BFGS: 234 11:43:04 -246.941208 5.448963 BFGS: 235 11:43:04 -247.708439 5.407610 BFGS: 236 11:43:04 -248.497468 5.363291 BFGS: 237 11:43:04 -249.318123 5.312910 BFGS: 238 11:43:05 -250.184044 5.333445 BFGS: 239 11:43:05 -251.115513 5.400672 BFGS: 240 11:43:05 -252.141281 5.472390 BFGS: 241 11:43:05 -253.166556 5.543541 BFGS: 242 11:43:05 -254.144628 5.613320 BFGS: 243 11:43:06 -255.102818 5.685302 BFGS: 244 11:43:06 -256.044450 5.759433 BFGS: 245 11:43:06 -256.980079 5.837018 BFGS: 246 11:43:06 -257.903603 5.916552 BFGS: 247 11:43:06 -258.807382 5.995974 BFGS: 248 11:43:07 -259.684792 6.072933 BFGS: 249 11:43:07 -260.357112 6.105929 BFGS: 250 11:43:07 -261.260140 6.238420 BFGS: 251 11:43:07 -262.192472 6.386211 BFGS: 252 11:43:07 -262.816097 6.517494 BFGS: 253 11:43:08 -263.601275 6.673928 BFGS: 254 11:43:08 -264.718721 6.887684 BFGS: 255 11:43:08 -265.870665 7.146506 BFGS: 256 11:43:08 -266.799764 7.344855 BFGS: 257 11:43:08 -267.945595 7.698725 BFGS: 258 11:43:08 -268.960803 7.986014 BFGS: 259 11:43:09 -270.292747 8.501547 BFGS: 260 11:43:09 -271.474880 8.909678 BFGS: 261 11:43:09 -272.906186 9.490003 BFGS: 262 11:43:09 -274.312152 9.966898 BFGS: 263 11:43:09 -275.883435 10.502824 BFGS: 264 11:43:09 -277.579041 10.962493 BFGS: 265 11:43:09 -279.331158 11.328318 BFGS: 266 11:43:10 -281.167558 11.561730 BFGS: 267 11:43:10 -282.986738 11.641003 BFGS: 268 11:43:10 -284.818822 11.567040 BFGS: 269 11:43:10 -286.593762 11.351406 BFGS: 270 11:43:10 -288.367794 10.998511 BFGS: 271 11:43:10 -290.148660 10.525866 BFGS: 272 11:43:10 -291.812507 9.997194 BFGS: 273 11:43:11 -293.354536 9.447403 BFGS: 274 11:43:11 -294.777122 8.901218 BFGS: 275 11:43:11 -296.093089 8.369850 BFGS: 276 11:43:11 -297.315581 7.858720 BFGS: 277 11:43:11 -298.460627 7.369638 BFGS: 278 11:43:11 -299.545758 6.901884 BFGS: 279 11:43:12 -300.587627 6.452150 BFGS: 280 11:43:12 -301.541783 6.047945 BFGS: 281 11:43:12 -302.373013 5.709631 BFGS: 282 11:43:12 -303.122673 5.420215 BFGS: 283 11:43:12 -303.825555 5.157860 BFGS: 284 11:43:12 -304.518102 4.885042 BFGS: 285 11:43:13 -305.196593 4.623903 BFGS: 286 11:43:13 -305.856504 4.570817 BFGS: 287 11:43:13 -306.497360 4.974574 BFGS: 288 11:43:13 -307.120321 5.396928 BFGS: 289 11:43:13 -307.728064 5.832877 BFGS: 290 11:43:13 -308.322481 6.275695 BFGS: 291 11:43:14 -308.902418 6.717897 BFGS: 292 11:43:14 -309.463528 7.153073 BFGS: 293 11:43:14 -310.002391 7.576900 BFGS: 294 11:43:14 -310.519049 7.988056 BFGS: 295 11:43:14 -311.027637 8.392010 BFGS: 296 11:43:14 -311.531090 8.784442 BFGS: 297 11:43:15 -312.031889 9.161950 BFGS: 298 11:43:15 -312.532831 9.522067 BFGS: 299 11:43:15 -313.037309 9.863170 BFGS: 300 11:43:15 -313.545346 10.186250 BFGS: 301 11:43:15 -314.064466 10.487174 BFGS: 302 11:43:15 -314.596305 10.767358 BFGS: 303 11:43:16 -315.144040 11.026881 BFGS: 304 11:43:16 -315.711586 11.272422 BFGS: 305 11:43:16 -316.261493 11.481386 BFGS: 306 11:43:16 -316.738813 11.632383 BFGS: 307 11:43:16 -317.159600 11.742656 BFGS: 308 11:43:16 -317.536587 11.821564 BFGS: 309 11:43:17 -317.880210 11.875907 BFGS: 310 11:43:17 -318.198513 11.910927 BFGS: 311 11:43:17 -318.497890 11.930249 BFGS: 312 11:43:17 -318.783246 11.936885 BFGS: 313 11:43:17 -319.058454 11.933098 BFGS: 314 11:43:18 -319.326523 11.920705 BFGS: 315 11:43:18 -319.589914 11.903491 BFGS: 316 11:43:18 -319.850106 11.877993 BFGS: 317 11:43:18 -320.108312 11.847313 BFGS: 318 11:43:18 -320.366336 11.812660 BFGS: 319 11:43:19 -320.624888 11.774249 BFGS: 320 11:43:19 -320.884697 11.732819 BFGS: 321 11:43:19 -321.145844 11.688950 BFGS: 322 11:43:19 -321.408972 11.642855 BFGS: 323 11:43:19 -321.674535 11.594840 BFGS: 324 11:43:19 -321.942377 11.545234 BFGS: 325 11:43:20 -322.212721 11.494111 BFGS: 326 11:43:20 -322.485713 11.441794 BFGS: 327 11:43:20 -322.760779 11.389818 BFGS: 328 11:43:20 -323.038493 11.335680 BFGS: 329 11:43:20 -323.318313 11.280618 BFGS: 330 11:43:21 -323.600337 11.219206 BFGS: 331 11:43:21 -323.883463 11.163054 BFGS: 332 11:43:21 -324.168835 11.112238 BFGS: 333 11:43:21 -324.455150 11.055437 BFGS: 334 11:43:21 -324.743374 10.999708 BFGS: 335 11:43:21 -325.031429 10.942216 BFGS: 336 11:43:22 -325.320180 10.884889 BFGS: 337 11:43:22 -325.609126 10.827363 BFGS: 338 11:43:22 -325.897423 10.769866 BFGS: 339 11:43:22 -326.185557 10.721727 BFGS: 340 11:43:22 -326.472598 10.664346 BFGS: 341 11:43:23 -326.758330 10.606441 BFGS: 342 11:43:23 -327.043294 10.548594 BFGS: 343 11:43:23 -327.327038 10.489481 BFGS: 344 11:43:23 -327.610207 10.441172 BFGS: 345 11:43:23 -327.892056 10.381034 BFGS: 346 11:43:23 -328.174357 10.317235 BFGS: 347 11:43:23 -328.457135 10.249667 BFGS: 348 11:43:24 -328.742407 10.178098 BFGS: 349 11:43:24 -329.030198 10.101039 BFGS: 350 11:43:24 -329.323372 10.018736 BFGS: 351 11:43:24 -329.622172 9.927444 BFGS: 352 11:43:24 -329.929776 9.827191 BFGS: 353 11:43:24 -330.248082 9.716527 BFGS: 354 11:43:24 -330.581992 9.592720 BFGS: 355 11:43:25 -330.935693 9.454743 BFGS: 356 11:43:25 -331.322423 9.296478 BFGS: 357 11:43:25 -331.754307 9.118852 BFGS: 358 11:43:25 -332.214496 8.918139 BFGS: 359 11:43:25 -332.685059 9.074765 BFGS: 360 11:43:25 -333.174873 9.266172 BFGS: 361 11:43:26 -333.676651 9.575068 BFGS: 362 11:43:26 -334.175325 9.588990 BFGS: 363 11:43:26 -334.664408 9.702750 BFGS: 364 11:43:26 -335.046085 9.574075 BFGS: 365 11:43:26 -335.364800 9.541377 BFGS: 366 11:43:26 -335.646927 9.397596 BFGS: 367 11:43:27 -335.900253 9.312626 BFGS: 368 11:43:27 -336.133158 9.172601 BFGS: 369 11:43:27 -336.347182 9.065057 BFGS: 370 11:43:27 -336.546108 8.931278 BFGS: 371 11:43:27 -336.730803 8.813458 BFGS: 372 11:43:27 -336.902654 8.684914 BFGS: 373 11:43:28 -337.062179 8.601177 BFGS: 374 11:43:28 -337.210230 8.630346 BFGS: 375 11:43:28 -337.347007 8.657236 BFGS: 376 11:43:28 -337.473070 8.681996 BFGS: 377 11:43:28 -337.588759 8.704186 BFGS: 378 11:43:28 -337.694531 8.723800 BFGS: 379 11:43:28 -337.790950 8.740396 BFGS: 380 11:43:29 -337.878669 8.753596 BFGS: 381 11:43:29 -337.958518 8.763075 BFGS: 382 11:43:29 -338.031536 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0.265681 BFGS: 2419 11:46:39 -365.923904 0.267202 BFGS: 2420 11:46:39 -365.925947 0.268618 BFGS: 2421 11:46:39 -365.927997 0.269930 BFGS: 2422 11:46:39 -365.930055 0.271136 BFGS: 2423 11:46:39 -365.932120 0.272236 BFGS: 2424 11:46:39 -365.934193 0.273227 BFGS: 2425 11:46:39 -365.936274 0.274110 BFGS: 2426 11:46:39 -365.938362 0.274883 BFGS: 2427 11:46:39 -365.940459 0.275544 BFGS: 2428 11:46:39 -365.942564 0.276093 BFGS: 2429 11:46:40 -365.944678 0.276528 BFGS: 2430 11:46:40 -365.946800 0.276847 BFGS: 2431 11:46:40 -365.948934 0.287339 BFGS: 2432 11:46:40 -365.951047 0.287691 BFGS: 2433 11:46:40 -365.953165 0.287875 BFGS: 2434 11:46:40 -365.955289 0.287951 BFGS: 2435 11:46:40 -365.957421 0.287931 BFGS: 2436 11:46:40 -365.959559 0.287812 BFGS: 2437 11:46:40 -365.961705 0.287590 BFGS: 2438 11:46:40 -365.963857 0.287258 BFGS: 2439 11:46:40 -365.966022 0.292863 BFGS: 2440 11:46:41 -365.968054 0.289980 BFGS: 2441 11:46:41 -365.970242 0.290329 BFGS: 2442 11:46:41 -365.972390 0.289616 BFGS: 2443 11:46:41 -365.974546 0.288994 BFGS: 2444 11:46:41 -365.976704 0.288196 BFGS: 2445 11:46:41 -365.978864 0.287281 BFGS: 2446 11:46:41 -365.981027 0.286250 BFGS: 2447 11:46:41 -365.983192 0.285103 BFGS: 2448 11:46:41 -365.985361 0.283827 BFGS: 2449 11:46:41 -365.987531 0.282441 BFGS: 2450 11:46:42 -365.989705 0.280942 BFGS: 2451 11:46:42 -365.991881 0.279315 BFGS: 2452 11:46:42 -365.994059 0.277563 BFGS: 2453 11:46:42 -365.996239 0.275685 BFGS: 2454 11:46:42 -365.998421 0.273676 BFGS: 2455 11:46:42 -366.000604 0.271535 BFGS: 2456 11:46:42 -366.002787 0.269259 BFGS: 2457 11:46:42 -366.004971 0.266844 BFGS: 2458 11:46:43 -366.007154 0.264289 BFGS: 2459 11:46:43 -366.009337 0.261591 BFGS: 2460 11:46:43 -366.011518 0.258745 BFGS: 2461 11:46:43 -366.013698 0.255749 BFGS: 2462 11:46:43 -366.015874 0.252600 BFGS: 2463 11:46:43 -366.018051 0.249917 BFGS: 2464 11:46:43 -366.020231 0.246621 BFGS: 2465 11:46:43 -366.022395 0.243102 BFGS: 2466 11:46:44 -366.024552 0.239368 BFGS: 2467 11:46:44 -366.026702 0.235465 BFGS: 2468 11:46:44 -366.028844 0.231366 BFGS: 2469 11:46:44 -366.030976 0.227088 BFGS: 2470 11:46:44 -366.033126 0.232945 BFGS: 2471 11:46:44 -366.035248 0.228763 BFGS: 2472 11:46:44 -366.037336 0.225145 BFGS: 2473 11:46:44 -366.039351 0.221859 BFGS: 2474 11:46:45 -366.041237 0.219659 BFGS: 2475 11:46:45 -366.041800 0.244499 BFGS: 2476 11:46:45 -366.044909 0.233084 BFGS: 2477 11:46:45 -366.047720 0.223998 BFGS: 2478 11:46:45 -366.050358 0.214483 BFGS: 2479 11:46:45 -366.052891 0.204011 BFGS: 2480 11:46:45 -366.055341 0.192598 BFGS: 2481 11:46:45 -366.057717 0.180328 BFGS: 2482 11:46:46 -366.060021 0.167290 BFGS: 2483 11:46:46 -366.062249 0.153558 BFGS: 2484 11:46:46 -366.064394 0.140073 BFGS: 2485 11:46:46 -366.066450 0.127484 BFGS: 2486 11:46:46 -366.068405 0.114447 BFGS: 2487 11:46:46 -366.070279 0.107051 BFGS: 2488 11:46:46 -366.072008 0.093016 BFGS: 2489 11:46:46 -366.073664 0.078111 BFGS: 2490 11:46:47 -366.075187 0.073432 BFGS: 2491 11:46:47 -366.076677 0.064936 BFGS: 2492 11:46:47 -366.078030 0.063883 BFGS: 2493 11:46:47 -366.079269 0.062989 BFGS: 2494 11:46:47 -366.080350 0.063794 BFGS: 2495 11:46:47 -366.081255 0.064499 BFGS: 2496 11:46:47 -366.081976 0.064550 BFGS: 2497 11:46:47 -366.082508 0.065695 BFGS: 2498 11:46:48 -366.082851 0.070972 BFGS: 2499 11:46:48 -366.083006 0.077707 BFGS: 2500 11:46:48 -366.083040 0.077592 BFGS: 2501 11:46:48 -366.083122 0.080806 BFGS: 2502 11:46:48 -366.083157 0.082932 BFGS: 2503 11:46:48 -366.083181 0.081535 BFGS: 2504 11:46:49 -366.083186 0.079799 BFGS: 2505 11:46:49 -366.083190 0.078493 BFGS: 2506 11:46:49 -366.083197 0.077051 BFGS: 2507 11:46:49 -366.083213 0.075446 BFGS: 2508 11:46:49 -366.083248 0.073960 BFGS: 2509 11:46:49 -366.083319 0.072939 BFGS: 2510 11:46:49 -366.083459 0.073066 BFGS: 2511 11:46:50 -366.083668 0.076307 BFGS: 2512 11:46:50 -366.083900 0.078557 BFGS: 2513 11:46:50 -366.084160 0.079617 BFGS: 2514 11:46:50 -366.084444 0.081577 BFGS: 2515 11:46:50 -366.084745 0.082141 BFGS: 2516 11:46:50 -366.085056 0.081437 BFGS: 2517 11:46:50 -366.085372 0.079657 BFGS: 2518 11:46:51 -366.085689 0.076949 BFGS: 2519 11:46:51 -366.086002 0.073429 BFGS: 2520 11:46:51 -366.086306 0.069192 BFGS: 2521 11:46:51 -366.086597 0.064317 BFGS: 2522 11:46:51 -366.086871 0.058870 BFGS: 2523 11:46:51 -366.087124 0.052907 BFGS: 2524 11:46:51 -366.087352 0.046470 BFGS: 2525 11:46:52 -366.087553 0.039590 BFGS: 2526 11:46:52 -366.087722 0.032286 BFGS: 2527 11:46:52 -366.087856 0.024555 BFGS: 2528 11:46:52 -366.087953 0.016357 BFGS: 2529 11:46:52 -366.088009 0.007563 BFGS: 2530 11:46:52 -366.088021 0.001571 BFGS: 2531 11:46:52 -366.088021 0.001088 BFGS: 2532 11:46:53 -366.088022 0.000036 BFGS: 2533 11:46:53 -366.088022 0.000010 BFGS: 2534 11:46:53 -366.088022 0.000003 BFGS: 2535 11:46:53 -366.088022 0.000001 BFGS: 2536 11:46:53 -366.088022 0.000000 BFGS: 2537 11:46:53 -366.088022 0.000000 BFGS: 2538 11:46:53 -366.088022 0.000000 BFGS: 2539 11:46:54 -366.088022 0.000000 BFGS: 2540 11:46:54 -366.088022 0.000000 Minimization converged after 2540 steps. Maximum force component: 4.242247232014542e-09 eV/Angstrom Maximum stress component: 5.7363444448540885e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 5.04497844e-01] [0.00000000e+00 0.00000000e+00 4.49784361e-03] [0.00000000e+00 0.00000000e+00 6.82591065e-01] [0.00000000e+00 0.00000000e+00 1.82591065e-01] [1.45777008e-28 1.36453269e-28 8.02533577e-01] [1.24680304e-28 0.00000000e+00 3.02533577e-01] [3.33333333e-01 6.66666667e-01 4.88479815e-01] [6.66666667e-01 3.33333333e-01 9.88479815e-01] [3.33333333e-01 6.66666667e-01 1.99236177e-02] [6.66666667e-01 3.33333333e-01 5.19923618e-01] [3.33333333e-01 6.66666667e-01 6.05262235e-01] [6.66666667e-01 3.33333333e-01 1.05262235e-01] [3.33333333e-01 6.66666667e-01 2.01787656e-01] [6.66666667e-01 3.33333333e-01 7.01787656e-01] [3.33333333e-01 6.66666667e-01 7.85997779e-01] [6.66666667e-01 3.33333333e-01 2.85997779e-01] [3.33333333e-01 6.66666667e-01 3.17792217e-01] [6.66666667e-01 3.33333333e-01 8.17792217e-01] [3.33333333e-01 6.66666667e-01 9.02894390e-01] [6.66666667e-01 3.33333333e-01 4.02894390e-01] [5.37038647e-28 4.09359808e-28 7.42698788e-01] [0.00000000e+00 0.00000000e+00 2.42698788e-01] [1.36188133e-28 3.24076514e-28 4.43764275e-01] [0.00000000e+00 0.00000000e+00 9.43764275e-01] [0.00000000e+00 0.00000000e+00 6.23184685e-01] [0.00000000e+00 0.00000000e+00 1.23184685e-01] [3.33333333e-01 6.66666667e-01 2.60758965e-01] [6.66666667e-01 3.33333333e-01 7.60758965e-01] [3.33333333e-01 6.66666667e-01 7.22332362e-01] [6.66666667e-01 3.33333333e-01 2.22332362e-01] [3.33333333e-01 6.66666667e-01 1.43631561e-01] [6.66666667e-01 3.33333333e-01 6.43631561e-01] [3.33333333e-01 6.66666667e-01 5.46745339e-01] [6.66666667e-01 3.33333333e-01 4.67453385e-02] [3.33333333e-01 6.66666667e-01 9.62758883e-01] [6.66666667e-01 3.33333333e-01 4.62758883e-01] [3.33333333e-01 6.66666667e-01 4.25509529e-01] [6.66666667e-01 3.33333333e-01 9.25509529e-01] [3.33333333e-01 6.66666667e-01 8.44345251e-01] [6.66666667e-01 3.33333333e-01 3.44345251e-01]] cellpar = Cell([[3.4178721836432806, 9.802734614978535e-17, 3.5227232780693102e-15], [-1.7089360918216403, 2.9599641379232717, 1.0922219878094428e-14], [4.8298677106330875e-14, 2.5489259632480476e-13, 36.31355954850289]]) forces = [[-2.04404712e-24 -1.07727514e-23 -1.53492242e-09] [-2.04013580e-24 -1.07747439e-23 -1.53492242e-09] [-4.44346902e-24 -2.34524937e-23 -3.34114323e-09] [-4.44418802e-24 -2.34520454e-23 -3.34114323e-09] [ 2.52784712e-24 1.33405210e-23 1.90057228e-09] [ 2.52784712e-24 1.33405210e-23 1.90057228e-09] [-1.09731786e-24 -5.78999896e-24 -8.24871598e-10] [-1.09723158e-24 -5.78974990e-24 -8.24871598e-10] [ 4.99105340e-24 2.63378843e-23 3.75228460e-09] [ 4.99042069e-24 2.63381832e-23 3.75228460e-09] [-2.18825240e-24 -1.15480310e-23 -1.64519253e-09] [-2.18823802e-24 -1.15480559e-23 -1.64519253e-09] [ 5.64212191e-24 2.97772852e-23 4.24224723e-09] [ 5.64261083e-24 2.97770362e-23 4.24224723e-09] [-2.85174499e-25 -1.50639787e-24 -2.14560985e-10] [-2.85260778e-25 -1.50604918e-24 -2.14560985e-10] [-2.80974841e-24 -1.48270194e-23 -2.11234795e-09] [-2.80963338e-24 -1.48268202e-23 -2.11234795e-09] [-1.58706640e-25 -8.37676060e-25 -1.19340459e-10] [-1.58724615e-25 -8.37669833e-25 -1.19340459e-10] [ 6.72103709e-26 3.55508660e-25 5.06621333e-11] [ 6.74404489e-26 3.55508660e-25 5.06621333e-11] [-2.27035716e-24 -1.19820405e-23 -1.70702064e-09] [-2.27067352e-24 -1.19818910e-23 -1.70702064e-09] [-3.31102586e-24 -1.74732817e-23 -2.48934358e-09] [-3.31088207e-24 -1.74733316e-23 -2.48934358e-09] [ 1.73963243e-24 9.18047553e-24 1.30791739e-09] [ 1.73956054e-24 9.18050043e-24 1.30791739e-09] [-4.54416366e-25 -2.39743875e-24 -3.41546703e-10] [-4.54215048e-25 -2.39748856e-24 -3.41546703e-10] [-4.81379150e-24 -2.54041151e-23 -3.61922575e-09] [-4.81370522e-24 -2.54041649e-23 -3.61922575e-09] [ 2.31997041e-24 1.22434675e-23 1.74427932e-09] [ 2.31997041e-24 1.22434675e-23 1.74427932e-09] [ 2.67612826e-24 1.41233658e-23 2.01209050e-09] [ 2.67614264e-24 1.41232413e-23 2.01209050e-09] [-1.52445414e-24 -8.04569716e-24 -1.14624282e-09] [-1.52458356e-24 -8.04567225e-24 -1.14624282e-09] [ 5.43416351e-24 2.86783923e-23 4.08569905e-09] [ 5.43417177e-24 2.86783904e-23 4.08569905e-09]] stress = [ 3.49909185e-11 3.49909185e-11 -5.73634444e-11 1.96360153e-28 1.25838310e-26 -1.61634941e-25] energy per atom = -9.152200546996514 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0