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 15:36:57 -116.109996 3.2233 BFGS: 1 15:36:57 -116.551988 3.2104 BFGS: 2 15:36:57 -117.029999 3.1956 BFGS: 3 15:36:57 -117.505870 3.1802 BFGS: 4 15:36:57 -117.979458 3.1640 BFGS: 5 15:36:57 -118.450621 3.1470 BFGS: 6 15:36:57 -118.919214 3.1291 BFGS: 7 15:36:57 -119.385094 3.1104 BFGS: 8 15:36:57 -119.848113 3.0907 BFGS: 9 15:36:57 -120.308123 3.0701 BFGS: 10 15:36:57 -120.764973 3.0485 BFGS: 11 15:36:57 -121.218509 3.0259 BFGS: 12 15:36:57 -121.668572 3.0022 BFGS: 13 15:36:57 -122.117415 3.0010 BFGS: 14 15:36:57 -122.563746 2.9754 BFGS: 15 15:36:57 -123.006135 2.9492 BFGS: 16 15:36:57 -123.444466 2.9219 BFGS: 17 15:36:57 -123.878464 2.8929 BFGS: 18 15:36:57 -124.307981 2.8627 BFGS: 19 15:36:57 -124.732834 2.8312 BFGS: 20 15:36:57 -125.152837 2.7983 BFGS: 21 15:36:57 -125.567796 2.7642 BFGS: 22 15:36:57 -125.977511 2.7288 BFGS: 23 15:36:57 -126.381779 2.6919 BFGS: 24 15:36:57 -126.780390 2.6536 BFGS: 25 15:36:58 -127.173131 2.6139 BFGS: 26 15:36:58 -127.559781 2.5728 BFGS: 27 15:36:58 -127.940115 2.5301 BFGS: 28 15:36:58 -128.313903 2.4858 BFGS: 29 15:36:58 -128.680908 2.4400 BFGS: 30 15:36:58 -129.040890 2.3925 BFGS: 31 15:36:58 -129.393614 2.3435 BFGS: 32 15:36:58 -129.738815 2.2927 BFGS: 33 15:36:58 -130.076234 2.2401 BFGS: 34 15:36:58 -130.405606 2.1858 BFGS: 35 15:36:58 -130.726659 2.1296 BFGS: 36 15:36:58 -131.039115 2.0715 BFGS: 37 15:36:58 -131.342689 2.0115 BFGS: 38 15:36:58 -131.637091 1.9496 BFGS: 39 15:36:58 -131.922022 1.8856 BFGS: 40 15:36:58 -132.197183 1.8199 BFGS: 41 15:36:58 -132.462289 1.7521 BFGS: 42 15:36:58 -132.717084 1.6819 BFGS: 43 15:36:58 -132.961146 1.6095 BFGS: 44 15:36:58 -133.194149 1.5348 BFGS: 45 15:36:58 -133.415752 1.4578 BFGS: 46 15:36:58 -133.625609 1.3784 BFGS: 47 15:36:58 -133.823365 1.2967 BFGS: 48 15:36:58 -134.008659 1.2124 BFGS: 49 15:36:59 -134.181120 1.1257 BFGS: 50 15:36:59 -134.340372 1.0364 BFGS: 51 15:36:59 -134.486033 0.9445 BFGS: 52 15:36:59 -134.617712 0.8499 BFGS: 53 15:36:59 -134.735025 0.7529 BFGS: 54 15:36:59 -134.837649 0.6532 BFGS: 55 15:36:59 -134.925097 0.5505 BFGS: 56 15:36:59 -134.996947 0.4448 BFGS: 57 15:36:59 -135.052789 0.3362 BFGS: 58 15:36:59 -135.092220 0.2249 BFGS: 59 15:36:59 -135.114860 0.1108 BFGS: 60 15:36:59 -135.120689 0.0337 BFGS: 61 15:36:59 -135.120729 0.0330 BFGS: 62 15:36:59 -135.121008 0.0276 BFGS: 63 15:36:59 -135.121285 0.0345 BFGS: 64 15:36:59 -135.121585 0.0355 BFGS: 65 15:36:59 -135.121716 0.0306 BFGS: 66 15:36:59 -135.121781 0.0262 BFGS: 67 15:36:59 -135.121867 0.0304 BFGS: 68 15:36:59 -135.122062 0.0416 BFGS: 69 15:36:59 -135.122468 0.0577 BFGS: 70 15:36:59 -135.123224 0.0764 BFGS: 71 15:36:59 -135.124493 0.0942 BFGS: 72 15:37:00 -135.125953 0.1227 BFGS: 73 15:37:00 -135.128774 0.1566 BFGS: 74 15:37:00 -135.134390 0.1932 BFGS: 75 15:37:00 -135.141923 0.2268 BFGS: 76 15:37:00 -135.152853 0.2652 BFGS: 77 15:37:00 -135.165835 0.3014 BFGS: 78 15:37:00 -135.182517 0.3402 BFGS: 79 15:37:00 -135.201499 0.3783 BFGS: 80 15:37:00 -135.224106 0.4176 BFGS: 81 15:37:00 -135.249365 0.4571 BFGS: 82 15:37:00 -135.278060 0.4989 BFGS: 83 15:37:00 -135.309632 0.5387 BFGS: 84 15:37:00 -135.344631 0.5797 BFGS: 85 15:37:00 -135.382744 0.6219 BFGS: 86 15:37:00 -135.424125 0.6635 BFGS: 87 15:37:00 -135.468805 0.7060 BFGS: 88 15:37:00 -135.516763 0.7488 BFGS: 89 15:37:01 -135.568073 0.7922 BFGS: 90 15:37:01 -135.622773 0.8361 BFGS: 91 15:37:01 -135.680928 0.8806 BFGS: 92 15:37:01 -135.742625 0.9256 BFGS: 93 15:37:01 -135.807911 0.9712 BFGS: 94 15:37:01 -135.876911 1.0175 BFGS: 95 15:37:01 -135.949735 1.0644 BFGS: 96 15:37:01 -136.026545 1.1120 BFGS: 97 15:37:01 -136.107496 1.1604 BFGS: 98 15:37:01 -136.192790 1.2099 BFGS: 99 15:37:01 -136.282637 1.2600 BFGS: 100 15:37:01 -136.377462 1.3111 BFGS: 101 15:37:01 -136.477587 1.3636 BFGS: 102 15:37:01 -136.583468 1.4172 BFGS: 103 15:37:01 -136.695802 1.4720 BFGS: 104 15:37:01 -136.815346 1.5285 BFGS: 105 15:37:01 -136.943154 1.5880 BFGS: 106 15:37:01 -137.080697 1.6489 BFGS: 107 15:37:01 -137.229607 1.7120 BFGS: 108 15:37:02 -137.392559 1.7784 BFGS: 109 15:37:02 -137.573302 1.8483 BFGS: 110 15:37:02 -137.777124 1.9234 BFGS: 111 15:37:02 -138.013168 2.0085 BFGS: 112 15:37:02 -138.294084 2.0975 BFGS: 113 15:37:02 -138.638955 2.2002 BFGS: 114 15:37:02 -139.082794 2.3130 BFGS: 115 15:37:02 -139.689265 2.4505 BFGS: 116 15:37:02 -140.623145 2.6263 BFGS: 117 15:37:02 -141.908131 3.2517 BFGS: 118 15:37:02 -143.387536 3.9375 BFGS: 119 15:37:02 -145.007878 4.5625 BFGS: 120 15:37:02 -146.696999 5.0891 BFGS: 121 15:37:02 -148.009120 5.4168 BFGS: 122 15:37:03 -148.624830 5.5437 BFGS: 123 15:37:03 -149.589697 5.7093 BFGS: 124 15:37:03 -150.538012 5.8420 BFGS: 125 15:37:03 -151.461999 5.9445 BFGS: 126 15:37:03 -152.358873 6.0197 BFGS: 127 15:37:03 -153.228563 6.0706 BFGS: 128 15:37:03 -154.072487 6.1001 BFGS: 129 15:37:03 -154.892836 6.1100 BFGS: 130 15:37:03 -155.692455 6.1094 BFGS: 131 15:37:03 -156.473418 6.0863 BFGS: 132 15:37:03 -157.238382 6.0472 BFGS: 133 15:37:03 -157.989659 5.9930 BFGS: 134 15:37:03 -158.729649 5.9244 BFGS: 135 15:37:03 -159.460235 5.8417 BFGS: 136 15:37:03 -160.183635 5.7457 BFGS: 137 15:37:03 -160.902188 5.6370 BFGS: 138 15:37:03 -161.618074 5.5792 BFGS: 139 15:37:04 -162.333548 5.5580 BFGS: 140 15:37:04 -163.050555 5.5273 BFGS: 141 15:37:04 -163.724794 5.4972 BFGS: 142 15:37:04 -164.306988 5.4714 BFGS: 143 15:37:04 -164.824819 5.4514 BFGS: 144 15:37:04 -165.297760 5.4320 BFGS: 145 15:37:04 -165.742355 5.4134 BFGS: 146 15:37:04 -166.175283 5.3924 BFGS: 147 15:37:04 -166.564365 5.3810 BFGS: 148 15:37:04 -166.943550 5.3682 BFGS: 149 15:37:04 -167.333079 5.3503 BFGS: 150 15:37:04 -167.730608 5.3305 BFGS: 151 15:37:04 -168.132144 5.3055 BFGS: 152 15:37:04 -168.533169 5.2803 BFGS: 153 15:37:04 -168.939244 5.2531 BFGS: 154 15:37:04 -169.350054 5.2248 BFGS: 155 15:37:04 -169.765874 5.1958 BFGS: 156 15:37:04 -170.188472 5.1656 BFGS: 157 15:37:04 -170.617348 5.1352 BFGS: 158 15:37:04 -171.054504 5.1039 BFGS: 159 15:37:04 -171.501235 5.0712 BFGS: 160 15:37:05 -171.957186 5.0381 BFGS: 161 15:37:05 -172.424553 5.0032 BFGS: 162 15:37:05 -172.903932 4.9668 BFGS: 163 15:37:05 -173.396636 4.9504 BFGS: 164 15:37:05 -173.903626 4.9492 BFGS: 165 15:37:05 -174.426486 4.9498 BFGS: 166 15:37:05 -174.963615 4.9493 BFGS: 167 15:37:05 -175.517963 4.9501 BFGS: 168 15:37:05 -176.088814 4.9523 BFGS: 169 15:37:05 -176.675435 4.9554 BFGS: 170 15:37:05 -177.277066 4.9595 BFGS: 171 15:37:05 -177.892952 4.9643 BFGS: 172 15:37:05 -178.522522 4.9702 BFGS: 173 15:37:05 -179.167458 4.9754 BFGS: 174 15:37:06 -179.830247 4.9858 BFGS: 175 15:37:06 -180.516399 5.0050 BFGS: 176 15:37:06 -181.229119 5.0322 BFGS: 177 15:37:06 -181.967225 5.0512 BFGS: 178 15:37:06 -182.728979 5.0694 BFGS: 179 15:37:06 -183.514611 5.0868 BFGS: 180 15:37:06 -184.325133 5.1035 BFGS: 181 15:37:06 -185.161872 5.1197 BFGS: 182 15:37:06 -186.026320 5.1353 BFGS: 183 15:37:06 -186.920248 5.1511 BFGS: 184 15:37:06 -187.845178 5.1653 BFGS: 185 15:37:06 -188.804740 5.1753 BFGS: 186 15:37:06 -189.801720 5.1887 BFGS: 187 15:37:06 -190.834312 5.2025 BFGS: 188 15:37:07 -191.919730 5.2174 BFGS: 189 15:37:07 -193.057155 5.2303 BFGS: 190 15:37:07 -194.259289 5.2481 BFGS: 191 15:37:07 -195.535989 5.2683 BFGS: 192 15:37:07 -196.909689 5.3227 BFGS: 193 15:37:07 -198.402702 5.5439 BFGS: 194 15:37:07 -199.986010 5.8583 BFGS: 195 15:37:07 -201.590765 6.1960 BFGS: 196 15:37:07 -203.219845 6.5503 BFGS: 197 15:37:07 -204.868314 6.9102 BFGS: 198 15:37:07 -206.527985 7.2632 BFGS: 199 15:37:07 -208.185863 7.5951 BFGS: 200 15:37:08 -209.830264 7.8928 BFGS: 201 15:37:08 -211.453877 8.1462 BFGS: 202 15:37:08 -213.056595 8.3496 BFGS: 203 15:37:08 -214.645803 8.5018 BFGS: 204 15:37:08 -216.234002 8.6049 BFGS: 205 15:37:08 -217.838894 8.6714 BFGS: 206 15:37:08 -219.478115 8.6828 BFGS: 207 15:37:08 -221.045916 8.5973 BFGS: 208 15:37:08 -222.555573 8.4038 BFGS: 209 15:37:08 -224.082398 8.1027 BFGS: 210 15:37:08 -225.684008 7.6691 BFGS: 211 15:37:08 -227.389873 7.0559 BFGS: 212 15:37:08 -228.842238 6.4268 BFGS: 213 15:37:08 -230.084405 6.1246 BFGS: 214 15:37:08 -231.183042 6.1055 BFGS: 215 15:37:08 -232.186110 6.0796 BFGS: 216 15:37:08 -233.124225 6.0499 BFGS: 217 15:37:08 -234.015636 6.0175 BFGS: 218 15:37:08 -234.871193 5.9835 BFGS: 219 15:37:08 -235.698499 5.9488 BFGS: 220 15:37:08 -236.503091 5.9139 BFGS: 221 15:37:08 -237.289410 5.8795 BFGS: 222 15:37:09 -238.061079 5.8454 BFGS: 223 15:37:09 -238.820988 5.8120 BFGS: 224 15:37:09 -239.571469 5.7793 BFGS: 225 15:37:09 -240.314647 5.7471 BFGS: 226 15:37:09 -241.052112 5.7152 BFGS: 227 15:37:09 -241.786071 5.6836 BFGS: 228 15:37:09 -242.517828 5.6525 BFGS: 229 15:37:09 -243.248495 5.6227 BFGS: 230 15:37:09 -243.978605 5.5903 BFGS: 231 15:37:09 -244.710851 5.5571 BFGS: 232 15:37:09 -245.446990 5.5234 BFGS: 233 15:37:09 -246.188954 5.4874 BFGS: 234 15:37:09 -246.941208 5.4490 BFGS: 235 15:37:09 -247.708439 5.4076 BFGS: 236 15:37:09 -248.497468 5.3633 BFGS: 237 15:37:09 -249.318123 5.3129 BFGS: 238 15:37:09 -250.184044 5.3334 BFGS: 239 15:37:09 -251.115513 5.4007 BFGS: 240 15:37:09 -252.141281 5.4724 BFGS: 241 15:37:09 -253.166556 5.5435 BFGS: 242 15:37:09 -254.144628 5.6133 BFGS: 243 15:37:09 -255.102818 5.6853 BFGS: 244 15:37:10 -256.044450 5.7594 BFGS: 245 15:37:10 -256.980079 5.8370 BFGS: 246 15:37:10 -257.903603 5.9166 BFGS: 247 15:37:10 -258.807382 5.9960 BFGS: 248 15:37:10 -259.684792 6.0729 BFGS: 249 15:37:10 -260.357112 6.1059 BFGS: 250 15:37:10 -261.260140 6.2384 BFGS: 251 15:37:11 -262.192472 6.3862 BFGS: 252 15:37:11 -262.816097 6.5175 BFGS: 253 15:37:11 -263.601275 6.6739 BFGS: 254 15:37:11 -264.718721 6.8877 BFGS: 255 15:37:12 -265.870665 7.1465 BFGS: 256 15:37:12 -266.799764 7.3449 BFGS: 257 15:37:12 -267.945595 7.6987 BFGS: 258 15:37:12 -268.960803 7.9860 BFGS: 259 15:37:12 -270.292747 8.5015 BFGS: 260 15:37:13 -271.474880 8.9097 BFGS: 261 15:37:13 -272.906186 9.4900 BFGS: 262 15:37:13 -274.312152 9.9669 BFGS: 263 15:37:13 -275.883435 10.5028 BFGS: 264 15:37:13 -277.579041 10.9625 BFGS: 265 15:37:13 -279.331158 11.3283 BFGS: 266 15:37:14 -281.167558 11.5617 BFGS: 267 15:37:14 -282.986738 11.6410 BFGS: 268 15:37:14 -284.818822 11.5670 BFGS: 269 15:37:14 -286.593762 11.3514 BFGS: 270 15:37:14 -288.367794 10.9985 BFGS: 271 15:37:14 -290.148660 10.5259 BFGS: 272 15:37:14 -291.812507 9.9972 BFGS: 273 15:37:15 -293.354536 9.4474 BFGS: 274 15:37:15 -294.777122 8.9012 BFGS: 275 15:37:15 -296.093089 8.3698 BFGS: 276 15:37:15 -297.315581 7.8587 BFGS: 277 15:37:15 -298.460627 7.3696 BFGS: 278 15:37:16 -299.545758 6.9019 BFGS: 279 15:37:16 -300.587627 6.4522 BFGS: 280 15:37:16 -301.541783 6.0479 BFGS: 281 15:37:16 -302.373013 5.7096 BFGS: 282 15:37:16 -303.122673 5.4202 BFGS: 283 15:37:17 -303.825555 5.1579 BFGS: 284 15:37:17 -304.518102 4.8850 BFGS: 285 15:37:17 -305.196593 4.6239 BFGS: 286 15:37:17 -305.856504 4.5708 BFGS: 287 15:37:17 -306.497360 4.9746 BFGS: 288 15:37:17 -307.120321 5.3969 BFGS: 289 15:37:18 -307.728064 5.8329 BFGS: 290 15:37:18 -308.322481 6.2757 BFGS: 291 15:37:18 -308.902418 6.7179 BFGS: 292 15:37:18 -309.463528 7.1531 BFGS: 293 15:37:18 -310.002391 7.5769 BFGS: 294 15:37:19 -310.519049 7.9881 BFGS: 295 15:37:19 -311.027637 8.3920 BFGS: 296 15:37:19 -311.531090 8.7844 BFGS: 297 15:37:19 -312.031889 9.1620 BFGS: 298 15:37:19 -312.532831 9.5221 BFGS: 299 15:37:19 -313.037309 9.8632 BFGS: 300 15:37:19 -313.545346 10.1862 BFGS: 301 15:37:19 -314.064466 10.4872 BFGS: 302 15:37:20 -314.596305 10.7674 BFGS: 303 15:37:20 -315.144040 11.0269 BFGS: 304 15:37:20 -315.711586 11.2724 BFGS: 305 15:37:20 -316.261493 11.4814 BFGS: 306 15:37:20 -316.738813 11.6324 BFGS: 307 15:37:20 -317.159600 11.7427 BFGS: 308 15:37:20 -317.536587 11.8216 BFGS: 309 15:37:20 -317.880210 11.8759 BFGS: 310 15:37:20 -318.198513 11.9109 BFGS: 311 15:37:21 -318.497890 11.9302 BFGS: 312 15:37:21 -318.783246 11.9369 BFGS: 313 15:37:21 -319.058454 11.9331 BFGS: 314 15:37:21 -319.326523 11.9207 BFGS: 315 15:37:21 -319.589914 11.9035 BFGS: 316 15:37:21 -319.850106 11.8780 BFGS: 317 15:37:21 -320.108312 11.8473 BFGS: 318 15:37:22 -320.366336 11.8127 BFGS: 319 15:37:22 -320.624888 11.7742 BFGS: 320 15:37:22 -320.884697 11.7328 BFGS: 321 15:37:22 -321.145844 11.6890 BFGS: 322 15:37:22 -321.408972 11.6429 BFGS: 323 15:37:22 -321.674535 11.5948 BFGS: 324 15:37:23 -321.942377 11.5452 BFGS: 325 15:37:23 -322.212721 11.4941 BFGS: 326 15:37:23 -322.485713 11.4418 BFGS: 327 15:37:23 -322.760779 11.3898 BFGS: 328 15:37:24 -323.038493 11.3357 BFGS: 329 15:37:24 -323.318313 11.2806 BFGS: 330 15:37:24 -323.600337 11.2192 BFGS: 331 15:37:24 -323.883463 11.1631 BFGS: 332 15:37:25 -324.168835 11.1122 BFGS: 333 15:37:25 -324.455150 11.0554 BFGS: 334 15:37:25 -324.743374 10.9997 BFGS: 335 15:37:25 -325.031429 10.9422 BFGS: 336 15:37:25 -325.320180 10.8849 BFGS: 337 15:37:26 -325.609126 10.8274 BFGS: 338 15:37:26 -325.897423 10.7699 BFGS: 339 15:37:26 -326.185557 10.7217 BFGS: 340 15:37:26 -326.472598 10.6643 BFGS: 341 15:37:27 -326.758330 10.6064 BFGS: 342 15:37:27 -327.043294 10.5486 BFGS: 343 15:37:27 -327.327038 10.4895 BFGS: 344 15:37:27 -327.610207 10.4412 BFGS: 345 15:37:27 -327.892056 10.3810 BFGS: 346 15:37:28 -328.174357 10.3172 BFGS: 347 15:37:28 -328.457135 10.2497 BFGS: 348 15:37:28 -328.742407 10.1781 BFGS: 349 15:37:29 -329.030198 10.1010 BFGS: 350 15:37:29 -329.323372 10.0187 BFGS: 351 15:37:29 -329.622172 9.9274 BFGS: 352 15:37:29 -329.929776 9.8272 BFGS: 353 15:37:29 -330.248082 9.7165 BFGS: 354 15:37:29 -330.581992 9.5927 BFGS: 355 15:37:30 -330.935693 9.4547 BFGS: 356 15:37:30 -331.322423 9.2965 BFGS: 357 15:37:30 -331.754307 9.1189 BFGS: 358 15:37:30 -332.214496 8.9181 BFGS: 359 15:37:30 -332.685059 9.0748 BFGS: 360 15:37:30 -333.174873 9.2662 BFGS: 361 15:37:31 -333.676651 9.5751 BFGS: 362 15:37:31 -334.175325 9.5890 BFGS: 363 15:37:31 -334.664408 9.7027 BFGS: 364 15:37:32 -335.046085 9.5741 BFGS: 365 15:37:32 -335.364800 9.5414 BFGS: 366 15:37:32 -335.646927 9.3976 BFGS: 367 15:37:32 -335.900253 9.3126 BFGS: 368 15:37:33 -336.133158 9.1726 BFGS: 369 15:37:33 -336.347182 9.0651 BFGS: 370 15:37:33 -336.546108 8.9313 BFGS: 371 15:37:33 -336.730803 8.8135 BFGS: 372 15:37:34 -336.902654 8.6849 BFGS: 373 15:37:34 -337.062179 8.6012 BFGS: 374 15:37:34 -337.210230 8.6303 BFGS: 375 15:37:34 -337.347007 8.6572 BFGS: 376 15:37:35 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1.0271 BFGS: 1493 15:38:47 -359.585918 1.0455 BFGS: 1494 15:38:47 -359.586452 1.0632 BFGS: 1495 15:38:47 -359.587013 1.0799 BFGS: 1496 15:38:47 -359.587601 1.0957 BFGS: 1497 15:38:47 -359.588219 1.1108 BFGS: 1498 15:38:47 -359.588867 1.1252 BFGS: 1499 15:38:47 -359.589543 1.1389 BFGS: 1500 15:38:47 -359.590246 1.1522 BFGS: 1501 15:38:47 -359.590973 1.1650 BFGS: 1502 15:38:48 -359.591729 1.1774 BFGS: 1503 15:38:48 -359.592476 1.1905 BFGS: 1504 15:38:48 -359.593363 1.2007 BFGS: 1505 15:38:48 -359.594293 1.2110 BFGS: 1506 15:38:48 -359.595246 1.2214 BFGS: 1507 15:38:48 -359.596230 1.2319 BFGS: 1508 15:38:48 -359.597239 1.2425 BFGS: 1509 15:38:48 -359.598266 1.2532 BFGS: 1510 15:38:48 -359.599308 1.2639 BFGS: 1511 15:38:48 -359.600365 1.2746 BFGS: 1512 15:38:48 -359.601433 1.2854 BFGS: 1513 15:38:48 -359.602511 1.2963 BFGS: 1514 15:38:48 -359.603597 1.3072 BFGS: 1515 15:38:48 -359.604690 1.3181 BFGS: 1516 15:38:49 -359.605788 1.3291 BFGS: 1517 15:38:49 -359.606890 1.3401 BFGS: 1518 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2.1990 BFGS: 1595 15:38:53 -359.720791 2.2116 BFGS: 1596 15:38:54 -359.722895 2.2244 BFGS: 1597 15:38:54 -359.725040 2.2372 BFGS: 1598 15:38:54 -359.727253 2.2502 BFGS: 1599 15:38:54 -359.729529 2.2635 BFGS: 1600 15:38:54 -359.731871 2.2772 BFGS: 1601 15:38:54 -359.734271 2.2908 BFGS: 1602 15:38:54 -359.736731 2.3048 BFGS: 1603 15:38:54 -359.739255 2.3188 BFGS: 1604 15:38:54 -359.741864 2.3332 BFGS: 1605 15:38:54 -359.744566 2.3476 BFGS: 1606 15:38:54 -359.747363 2.3621 BFGS: 1607 15:38:54 -359.750252 2.3774 BFGS: 1608 15:38:54 -359.753239 2.3930 BFGS: 1609 15:38:54 -359.756332 2.4090 BFGS: 1610 15:38:54 -359.759542 2.4255 BFGS: 1611 15:38:54 -359.762879 2.4425 BFGS: 1612 15:38:54 -359.766355 2.4600 BFGS: 1613 15:38:54 -359.769986 2.4781 BFGS: 1614 15:38:54 -359.773787 2.4969 BFGS: 1615 15:38:54 -359.777778 2.5164 BFGS: 1616 15:38:55 -359.781980 2.5368 BFGS: 1617 15:38:55 -359.786418 2.5581 BFGS: 1618 15:38:55 -359.791121 2.5804 BFGS: 1619 15:38:55 -359.796135 2.6039 BFGS: 1620 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0.2557 BFGS: 2462 15:39:41 -366.015874 0.2526 BFGS: 2463 15:39:41 -366.018051 0.2499 BFGS: 2464 15:39:41 -366.020231 0.2466 BFGS: 2465 15:39:41 -366.022395 0.2431 BFGS: 2466 15:39:41 -366.024552 0.2394 BFGS: 2467 15:39:41 -366.026702 0.2355 BFGS: 2468 15:39:41 -366.028844 0.2314 BFGS: 2469 15:39:41 -366.030976 0.2271 BFGS: 2470 15:39:41 -366.033126 0.2329 BFGS: 2471 15:39:41 -366.035248 0.2288 BFGS: 2472 15:39:42 -366.037336 0.2251 BFGS: 2473 15:39:42 -366.039351 0.2219 BFGS: 2474 15:39:42 -366.041237 0.2197 BFGS: 2475 15:39:42 -366.041800 0.2445 BFGS: 2476 15:39:42 -366.044909 0.2331 BFGS: 2477 15:39:42 -366.047720 0.2240 BFGS: 2478 15:39:42 -366.050358 0.2145 BFGS: 2479 15:39:42 -366.052891 0.2040 BFGS: 2480 15:39:42 -366.055341 0.1926 BFGS: 2481 15:39:42 -366.057717 0.1803 BFGS: 2482 15:39:42 -366.060021 0.1673 BFGS: 2483 15:39:42 -366.062249 0.1536 BFGS: 2484 15:39:42 -366.064394 0.1401 BFGS: 2485 15:39:42 -366.066450 0.1275 BFGS: 2486 15:39:42 -366.068405 0.1144 BFGS: 2487 15:39:42 -366.070279 0.1071 BFGS: 2488 15:39:42 -366.072008 0.0930 BFGS: 2489 15:39:42 -366.073664 0.0781 BFGS: 2490 15:39:42 -366.075187 0.0734 BFGS: 2491 15:39:42 -366.076677 0.0649 BFGS: 2492 15:39:42 -366.078030 0.0639 BFGS: 2493 15:39:42 -366.079269 0.0630 BFGS: 2494 15:39:43 -366.080350 0.0638 BFGS: 2495 15:39:43 -366.081255 0.0645 BFGS: 2496 15:39:43 -366.081976 0.0645 BFGS: 2497 15:39:43 -366.082508 0.0657 BFGS: 2498 15:39:43 -366.082851 0.0710 BFGS: 2499 15:39:43 -366.083006 0.0777 BFGS: 2500 15:39:43 -366.083040 0.0776 BFGS: 2501 15:39:43 -366.083122 0.0808 BFGS: 2502 15:39:43 -366.083157 0.0829 BFGS: 2503 15:39:43 -366.083181 0.0815 BFGS: 2504 15:39:43 -366.083186 0.0798 BFGS: 2505 15:39:43 -366.083190 0.0785 BFGS: 2506 15:39:43 -366.083197 0.0771 BFGS: 2507 15:39:43 -366.083213 0.0754 BFGS: 2508 15:39:43 -366.083248 0.0740 BFGS: 2509 15:39:43 -366.083319 0.0729 BFGS: 2510 15:39:43 -366.083459 0.0731 BFGS: 2511 15:39:43 -366.083668 0.0763 BFGS: 2512 15:39:43 -366.083900 0.0786 BFGS: 2513 15:39:43 -366.084160 0.0796 BFGS: 2514 15:39:43 -366.084444 0.0816 BFGS: 2515 15:39:43 -366.084745 0.0821 BFGS: 2516 15:39:43 -366.085056 0.0814 BFGS: 2517 15:39:44 -366.085372 0.0797 BFGS: 2518 15:39:44 -366.085689 0.0769 BFGS: 2519 15:39:44 -366.086002 0.0734 BFGS: 2520 15:39:44 -366.086306 0.0692 BFGS: 2521 15:39:44 -366.086597 0.0643 BFGS: 2522 15:39:44 -366.086871 0.0589 BFGS: 2523 15:39:44 -366.087124 0.0529 BFGS: 2524 15:39:44 -366.087352 0.0465 BFGS: 2525 15:39:44 -366.087553 0.0396 BFGS: 2526 15:39:44 -366.087722 0.0323 BFGS: 2527 15:39:44 -366.087856 0.0246 BFGS: 2528 15:39:44 -366.087953 0.0164 BFGS: 2529 15:39:44 -366.088009 0.0076 BFGS: 2530 15:39:44 -366.088021 0.0016 BFGS: 2531 15:39:44 -366.088021 0.0011 BFGS: 2532 15:39:44 -366.088022 0.0000 BFGS: 2533 15:39:44 -366.088022 0.0000 BFGS: 2534 15:39:44 -366.088022 0.0000 BFGS: 2535 15:39:44 -366.088022 0.0000 BFGS: 2536 15:39:44 -366.088022 0.0000 BFGS: 2537 15:39:44 -366.088022 0.0000 BFGS: 2538 15:39:44 -366.088022 0.0000 BFGS: 2539 15:39:44 -366.088022 0.0000 BFGS: 2540 15:39:44 -366.088022 0.0000 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