element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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: ['3.7958', '8.1730334', '0.17497132', '0.47497496', '0.97491508', '0.77492159', '0.90001009', '0.69999901', '0.40001944', '0.10003855', '0.87504658', '0.57498213', '0.27497653', '0.20001341', '0.50002092', '0.80003476', '0.6749811', '0.37498109', '0.075042804', '2.3285454e-05', '0.30002279', '0.60002459'] 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 = [[0.0000000e+00 0.0000000e+00 1.7497132e-01] [0.0000000e+00 0.0000000e+00 4.7497496e-01] [0.0000000e+00 0.0000000e+00 9.7491508e-01] [0.0000000e+00 0.0000000e+00 7.7492159e-01] [3.3333333e-01 6.6666667e-01 8.7504658e-01] [3.3333333e-01 6.6666667e-01 5.7498213e-01] [3.3333333e-01 6.6666667e-01 2.7497653e-01] [6.6666667e-01 3.3333333e-01 6.7498110e-01] [6.6666667e-01 3.3333333e-01 3.7498109e-01] [6.6666667e-01 3.3333333e-01 7.5042804e-02] [0.0000000e+00 0.0000000e+00 9.0001009e-01] [0.0000000e+00 0.0000000e+00 6.9999901e-01] [0.0000000e+00 0.0000000e+00 4.0001944e-01] [0.0000000e+00 0.0000000e+00 1.0003855e-01] [3.3333333e-01 6.6666667e-01 2.0001341e-01] [3.3333333e-01 6.6666667e-01 5.0002092e-01] [3.3333333e-01 6.6666667e-01 8.0003476e-01] [6.6666667e-01 3.3333333e-01 2.3285454e-05] [6.6666667e-01 3.3333333e-01 3.0002279e-01] [6.6666667e-01 3.3333333e-01 6.0002459e-01]] spacegroup = 156 cell = [[3.7958, 0, 0], [-1.8979, 3.287259227685, 0], [0, 0, 31.0232]] ========================================= Step Time Energy fmax BFGS: 0 15:29:53 -58.203235 3.2172 BFGS: 1 15:29:53 -58.642076 3.1918 BFGS: 2 15:29:53 -59.115016 3.1608 BFGS: 3 15:29:53 -59.582828 3.1260 BFGS: 4 15:29:53 -60.044992 3.0874 BFGS: 5 15:29:53 -60.500956 3.0447 BFGS: 6 15:29:53 -60.950502 3.0005 BFGS: 7 15:29:53 -61.397192 2.9678 BFGS: 8 15:29:53 -61.834867 2.9145 BFGS: 9 15:29:53 -62.263774 2.8544 BFGS: 10 15:29:54 -62.683227 2.7892 BFGS: 11 15:29:54 -63.092466 2.7187 BFGS: 12 15:29:54 -63.490688 2.6425 BFGS: 13 15:29:54 -63.877049 2.5606 BFGS: 14 15:29:54 -64.250657 2.4725 BFGS: 15 15:29:54 -64.610579 2.3780 BFGS: 16 15:29:54 -64.955857 2.2771 BFGS: 17 15:29:54 -65.285438 2.1688 BFGS: 18 15:29:54 -65.598244 2.0532 BFGS: 19 15:29:54 -65.893141 1.9298 BFGS: 20 15:29:54 -66.168945 1.7983 BFGS: 21 15:29:54 -66.424508 1.6596 BFGS: 22 15:29:54 -66.658553 1.5110 BFGS: 23 15:29:55 -66.869601 1.3529 BFGS: 24 15:29:55 -67.056247 1.1851 BFGS: 25 15:29:55 -67.217015 1.0072 BFGS: 26 15:29:55 -67.350370 0.8187 BFGS: 27 15:29:55 -67.454798 0.6198 BFGS: 28 15:29:55 -67.528624 0.4091 BFGS: 29 15:29:55 -67.570160 0.1869 BFGS: 30 15:29:55 -67.579183 0.0187 BFGS: 31 15:29:55 -67.579221 0.0198 BFGS: 32 15:29:55 -67.579245 0.0233 BFGS: 33 15:29:55 -67.579414 0.0415 BFGS: 34 15:29:55 -67.579817 0.0750 BFGS: 35 15:29:55 -67.582346 0.2258 BFGS: 36 15:29:55 -67.584806 0.3902 BFGS: 37 15:29:55 -67.587682 0.5545 BFGS: 38 15:29:56 -67.592890 0.7229 BFGS: 39 15:29:56 -67.603597 0.8938 BFGS: 40 15:29:56 -67.624199 1.0667 BFGS: 41 15:29:56 -67.656731 1.2230 BFGS: 42 15:29:56 -67.703002 1.3628 BFGS: 43 15:29:56 -67.763784 1.4872 BFGS: 44 15:29:56 -67.838833 1.5923 BFGS: 45 15:29:56 -67.926707 1.6824 BFGS: 46 15:29:56 -68.025320 1.7552 BFGS: 47 15:29:56 -68.132006 1.8153 BFGS: 48 15:29:56 -68.243994 1.8612 BFGS: 49 15:29:56 -68.358610 1.8971 BFGS: 50 15:29:57 -68.473973 1.9298 BFGS: 51 15:29:57 -68.589027 1.9533 BFGS: 52 15:29:57 -68.703389 1.9767 BFGS: 53 15:29:57 -68.817258 1.9976 BFGS: 54 15:29:57 -68.930912 2.0202 BFGS: 55 15:29:57 -69.044579 2.0419 BFGS: 56 15:29:58 -69.158433 2.0657 BFGS: 57 15:29:58 -69.272688 2.0916 BFGS: 58 15:29:58 -69.387596 2.1202 BFGS: 59 15:29:58 -69.503457 2.1514 BFGS: 60 15:29:58 -69.620647 2.1877 BFGS: 61 15:29:59 -69.739654 2.2252 BFGS: 62 15:29:59 -69.860903 2.2663 BFGS: 63 15:29:59 -69.984995 2.3111 BFGS: 64 15:29:59 -70.112709 2.3602 BFGS: 65 15:29:59 -70.245016 2.4134 BFGS: 66 15:29:59 -70.383124 2.4705 BFGS: 67 15:30:00 -70.528557 2.5317 BFGS: 68 15:30:00 -70.683285 2.6787 BFGS: 69 15:30:00 -70.849794 2.8624 BFGS: 70 15:30:00 -71.031148 3.0972 BFGS: 71 15:30:00 -71.231247 3.3465 BFGS: 72 15:30:00 -71.453855 3.6179 BFGS: 73 15:30:00 -71.702757 3.9087 BFGS: 74 15:30:00 -71.981559 4.2142 BFGS: 75 15:30:01 -72.296157 4.5334 BFGS: 76 15:30:01 -72.666414 4.8826 BFGS: 77 15:30:01 -73.165694 5.3231 BFGS: 78 15:30:01 -73.779594 5.7828 BFGS: 79 15:30:01 -74.533780 6.2246 BFGS: 80 15:30:01 -75.449723 6.6233 BFGS: 81 15:30:01 -76.454254 6.9428 BFGS: 82 15:30:01 -77.543444 7.1855 BFGS: 83 15:30:02 -78.713781 7.3665 BFGS: 84 15:30:02 -79.965468 7.4966 BFGS: 85 15:30:02 -81.302608 7.5825 BFGS: 86 15:30:02 -82.735404 7.6344 BFGS: 87 15:30:02 -84.283759 7.6382 BFGS: 88 15:30:02 -85.976620 7.6002 BFGS: 89 15:30:02 -87.862202 7.6591 BFGS: 90 15:30:03 -89.870947 7.6821 BFGS: 91 15:30:03 -91.836377 7.6516 BFGS: 92 15:30:03 -93.810155 7.7250 BFGS: 93 15:30:03 -95.858770 7.9403 BFGS: 94 15:30:03 -98.037286 8.0690 BFGS: 95 15:30:03 -100.253339 8.1138 BFGS: 96 15:30:03 -102.482295 8.1010 BFGS: 97 15:30:04 -104.688737 8.3377 BFGS: 98 15:30:04 -106.951657 8.5147 BFGS: 99 15:30:04 -109.078609 8.6027 BFGS: 100 15:30:04 -111.146941 8.6286 BFGS: 101 15:30:04 -113.168369 8.5867 BFGS: 102 15:30:04 -115.174408 8.4634 BFGS: 103 15:30:04 -116.881382 8.2846 BFGS: 104 15:30:04 -118.330434 8.0713 BFGS: 105 15:30:05 -119.604810 7.8353 BFGS: 106 15:30:05 -120.753110 7.5827 BFGS: 107 15:30:05 -121.807910 7.3184 BFGS: 108 15:30:05 -122.790887 7.0452 BFGS: 109 15:30:05 -123.718387 6.7638 BFGS: 110 15:30:05 -124.598063 6.4757 BFGS: 111 15:30:05 -125.443739 6.1805 BFGS: 112 15:30:06 -126.259377 5.8712 BFGS: 113 15:30:06 -127.051137 5.5500 BFGS: 114 15:30:06 -127.820543 5.2102 BFGS: 115 15:30:06 -128.568399 4.8991 BFGS: 116 15:30:06 -129.294301 4.8100 BFGS: 117 15:30:06 -129.996335 4.7121 BFGS: 118 15:30:06 -130.670611 4.6051 BFGS: 119 15:30:06 -131.301178 4.4895 BFGS: 120 15:30:07 -131.859966 4.3712 BFGS: 121 15:30:07 -132.357008 4.2477 BFGS: 122 15:30:07 -132.801277 4.1213 BFGS: 123 15:30:07 -133.200629 3.9899 BFGS: 124 15:30:07 -133.561570 3.8498 BFGS: 125 15:30:07 -133.888798 3.6994 BFGS: 126 15:30:07 -134.186377 3.5386 BFGS: 127 15:30:07 -134.456795 3.3609 BFGS: 128 15:30:08 -134.703081 3.1600 BFGS: 129 15:30:08 -134.926200 3.0846 BFGS: 130 15:30:08 -135.125464 3.2914 BFGS: 131 15:30:08 -135.321122 3.9214 BFGS: 132 15:30:08 -135.527571 4.4252 BFGS: 133 15:30:08 -135.749085 4.7890 BFGS: 134 15:30:08 -135.983829 5.0304 BFGS: 135 15:30:09 -136.228478 5.1796 BFGS: 136 15:30:09 -136.481080 5.2600 BFGS: 137 15:30:09 -136.739404 5.2880 BFGS: 138 15:30:09 -137.002384 5.2692 BFGS: 139 15:30:09 -137.267957 5.2013 BFGS: 140 15:30:09 -137.534052 5.0751 BFGS: 141 15:30:09 -137.800302 4.8753 BFGS: 142 15:30:09 -138.063257 4.5958 BFGS: 143 15:30:10 -138.344548 4.1932 BFGS: 144 15:30:10 -138.668516 3.6529 BFGS: 145 15:30:10 -139.061318 2.9679 BFGS: 146 15:30:10 -139.423452 2.3484 BFGS: 147 15:30:10 -139.728567 1.8095 BFGS: 148 15:30:10 -139.977823 1.6340 BFGS: 149 15:30:10 -140.165447 1.4124 BFGS: 150 15:30:11 -140.273110 1.4325 BFGS: 151 15:30:11 -140.329095 1.4884 BFGS: 152 15:30:11 -140.375834 1.4404 BFGS: 153 15:30:11 -140.443966 1.2580 BFGS: 154 15:30:11 -140.503739 0.9909 BFGS: 155 15:30:11 -140.537404 0.9785 BFGS: 156 15:30:12 -140.566632 1.2117 BFGS: 157 15:30:12 -140.594370 1.2732 BFGS: 158 15:30:12 -140.624184 1.1657 BFGS: 159 15:30:12 -140.651875 0.9874 BFGS: 160 15:30:12 -140.673697 0.9615 BFGS: 161 15:30:12 -140.688059 0.8640 BFGS: 162 15:30:13 -140.697096 0.7396 BFGS: 163 15:30:13 -140.702670 0.6513 BFGS: 164 15:30:13 -140.707846 0.6145 BFGS: 165 15:30:13 -140.713163 0.6567 BFGS: 166 15:30:13 -140.718167 0.6828 BFGS: 167 15:30:13 -140.721462 0.6707 BFGS: 168 15:30:14 -140.725852 0.6369 BFGS: 169 15:30:14 -140.728508 0.6266 BFGS: 170 15:30:14 -140.731173 0.6271 BFGS: 171 15:30:14 -140.733246 0.6360 BFGS: 172 15:30:14 -140.735392 0.6362 BFGS: 173 15:30:14 -140.737736 0.6161 BFGS: 174 15:30:15 -140.740734 0.5648 BFGS: 175 15:30:15 -140.744041 0.5396 BFGS: 176 15:30:15 -140.747663 0.5262 BFGS: 177 15:30:15 -140.750974 0.4784 BFGS: 178 15:30:15 -140.753670 0.3960 BFGS: 179 15:30:15 -140.755765 0.3267 BFGS: 180 15:30:16 -140.759048 0.2025 BFGS: 181 15:30:16 -140.775361 0.3087 BFGS: 182 15:30:16 -140.813306 0.5578 BFGS: 183 15:30:16 -140.884743 0.8794 BFGS: 184 15:30:16 -141.007608 1.2920 BFGS: 185 15:30:16 -141.196759 1.8049 BFGS: 186 15:30:16 -141.464791 2.4119 BFGS: 187 15:30:17 -141.805661 3.0554 BFGS: 188 15:30:17 -142.216531 3.6967 BFGS: 189 15:30:17 -142.696680 4.3008 BFGS: 190 15:30:17 -143.235229 4.8315 BFGS: 191 15:30:17 -143.827672 5.2666 BFGS: 192 15:30:17 -144.461973 5.5857 BFGS: 193 15:30:17 -145.128975 5.7811 BFGS: 194 15:30:18 -145.821070 5.8527 BFGS: 195 15:30:18 -146.520078 5.7736 BFGS: 196 15:30:18 -147.202225 5.6023 BFGS: 197 15:30:18 -147.856809 5.3599 BFGS: 198 15:30:18 -148.487574 5.0610 BFGS: 199 15:30:18 -149.093820 4.7189 BFGS: 200 15:30:18 -149.686339 4.3466 BFGS: 201 15:30:18 -150.270745 3.9327 BFGS: 202 15:30:19 -150.861967 3.4845 BFGS: 203 15:30:19 -151.472196 3.4091 BFGS: 204 15:30:19 -152.045204 3.5903 BFGS: 205 15:30:19 -152.663060 3.8386 BFGS: 206 15:30:19 -153.401943 4.6521 BFGS: 207 15:30:19 -154.187423 5.5118 BFGS: 208 15:30:19 -154.990430 6.3665 BFGS: 209 15:30:19 -155.808217 7.1708 BFGS: 210 15:30:19 -156.648272 7.9019 BFGS: 211 15:30:20 -157.516199 8.5406 BFGS: 212 15:30:20 -158.414828 9.0693 BFGS: 213 15:30:20 -159.343423 9.4739 BFGS: 214 15:30:20 -160.301931 9.7403 BFGS: 215 15:30:20 -161.286504 9.8656 BFGS: 216 15:30:20 -162.309796 9.8632 BFGS: 217 15:30:20 -163.380919 9.7371 BFGS: 218 15:30:20 -164.454979 9.4746 BFGS: 219 15:30:20 -165.519850 9.0658 BFGS: 220 15:30:21 -166.562064 8.4959 BFGS: 221 15:30:21 -167.612418 7.6992 BFGS: 222 15:30:21 -168.668445 6.5775 BFGS: 223 15:30:21 -169.635158 5.1070 BFGS: 224 15:30:21 -170.354291 3.6007 BFGS: 225 15:30:21 -170.870512 2.1801 BFGS: 226 15:30:21 -171.231766 1.8344 BFGS: 227 15:30:21 -171.490100 1.8529 BFGS: 228 15:30:21 -171.667622 1.8031 BFGS: 229 15:30:21 -171.792457 1.5821 BFGS: 230 15:30:22 -171.875506 1.6709 BFGS: 231 15:30:22 -171.934871 1.1044 BFGS: 232 15:30:22 -171.980726 0.5570 BFGS: 233 15:30:22 -172.011852 0.4502 BFGS: 234 15:30:22 -172.018287 0.4218 BFGS: 235 15:30:22 -172.024233 0.3571 BFGS: 236 15:30:22 -172.025011 0.3798 BFGS: 237 15:30:22 -172.025543 0.3762 BFGS: 238 15:30:22 -172.025721 0.3653 BFGS: 239 15:30:23 -172.025816 0.3681 BFGS: 240 15:30:23 -172.025858 0.3697 BFGS: 241 15:30:23 -172.025896 0.3709 BFGS: 242 15:30:23 -172.025909 0.3709 BFGS: 243 15:30:23 -172.025932 0.3700 BFGS: 244 15:30:23 -172.025943 0.3695 BFGS: 245 15:30:23 -172.025951 0.3695 BFGS: 246 15:30:23 -172.025955 0.3700 BFGS: 247 15:30:24 -172.025958 0.3710 BFGS: 248 15:30:24 -172.025960 0.3718 BFGS: 249 15:30:24 -172.025961 0.3726 BFGS: 250 15:30:24 -172.025961 0.3728 BFGS: 251 15:30:24 -172.025962 0.3730 BFGS: 252 15:30:24 -172.025962 0.3730 BFGS: 253 15:30:24 -172.025962 0.3729 BFGS: 254 15:30:25 -172.025962 0.3729 BFGS: 255 15:30:25 -172.025962 0.3728 BFGS: 256 15:30:25 -172.025963 0.3726 BFGS: 257 15:30:25 -172.025964 0.3724 BFGS: 258 15:30:25 -172.025967 0.3720 BFGS: 259 15:30:25 -172.025976 0.3715 BFGS: 260 15:30:25 -172.025999 0.3705 BFGS: 261 15:30:26 -172.026058 0.3689 BFGS: 262 15:30:26 -172.026212 0.3658 BFGS: 263 15:30:26 -172.026530 0.3612 BFGS: 264 15:30:26 -172.027741 0.3555 BFGS: 265 15:30:26 -172.030284 0.3485 BFGS: 266 15:30:26 -172.036147 0.4012 BFGS: 267 15:30:27 -172.045691 0.4625 BFGS: 268 15:30:27 -172.055166 0.3443 BFGS: 269 15:30:27 -172.059409 0.1283 BFGS: 270 15:30:27 -172.060095 0.0721 BFGS: 271 15:30:27 -172.060161 0.0717 BFGS: 272 15:30:27 -172.060188 0.0716 BFGS: 273 15:30:28 -172.060200 0.0720 BFGS: 274 15:30:28 -172.060205 0.0730 BFGS: 275 15:30:28 -172.060206 0.0736 BFGS: 276 15:30:28 -172.060209 0.0752 BFGS: 277 15:30:28 -172.060210 0.0758 BFGS: 278 15:30:28 -172.060216 0.0774 BFGS: 279 15:30:28 -172.060228 0.0788 BFGS: 280 15:30:28 -172.060260 0.0793 BFGS: 281 15:30:28 -172.060330 0.0752 BFGS: 282 15:30:28 -172.060460 0.0598 BFGS: 283 15:30:29 -172.060613 0.0310 BFGS: 284 15:30:29 -172.060701 0.0110 BFGS: 285 15:30:29 -172.060718 0.0031 BFGS: 286 15:30:29 -172.060720 0.0005 BFGS: 287 15:30:29 -172.060720 0.0001 BFGS: 288 15:30:29 -172.060720 0.0000 BFGS: 289 15:30:29 -172.060720 0.0000 BFGS: 290 15:30:29 -172.060720 0.0000 BFGS: 291 15:30:29 -172.060720 0.0000 BFGS: 292 15:30:30 -172.060720 0.0000 BFGS: 293 15:30:30 -172.060720 0.0000 Minimization converged after 293 steps. Maximum force component: 1.519643849463365e-08 eV/Angstrom Maximum stress component: 1.3024083097213314e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 2.04806698e-01] [0.00000000e+00 0.00000000e+00 4.22794191e-01] [0.00000000e+00 0.00000000e+00 9.88126360e-01] [8.78139377e-30 1.52105202e-29 7.67771154e-01] [3.33333333e-01 6.66666667e-01 9.46959728e-01] [3.33333333e-01 6.66666667e-01 5.76491249e-01] [3.33333333e-01 6.66666667e-01 3.59606181e-01] [6.66666667e-01 3.33333333e-01 6.15452665e-01] [6.66666667e-01 3.33333333e-01 3.91590309e-01] [6.66666667e-01 3.33333333e-01 1.63806284e-01] [0.00000000e+00 0.00000000e+00 8.80292456e-01] [0.00000000e+00 0.00000000e+00 6.58370384e-01] [0.00000000e+00 0.00000000e+00 3.15359802e-01] [0.00000000e+00 0.00000000e+00 9.77872575e-02] [3.33333333e-01 6.66666667e-01 2.43150277e-01] [3.33333333e-01 6.66666667e-01 4.67086436e-01] [3.33333333e-01 6.66666667e-01 8.24817364e-01] [6.66666667e-01 3.33333333e-01 3.97662730e-02] [6.66666667e-01 3.33333333e-01 2.79074768e-01] [6.66666667e-01 3.33333333e-01 5.06888137e-01]] cellpar = Cell([[3.353619305202185, 7.428765426023885e-19, 2.2158243637778516e-16], [-1.6768096526010925, 2.9043195129270254, 5.2418981020938e-15], [1.9795515394581982e-15, 4.857309621774329e-14, 19.547317602505807]]) forces = [[ 4.63370045e-25 1.13699074e-23 4.57560273e-09] [ 5.39978960e-25 1.32496929e-23 5.33208659e-09] [-6.05559276e-25 -1.48588650e-23 -5.97966725e-09] [ 1.53893920e-24 3.77616041e-23 1.51964385e-08] [ 1.99325224e-25 4.89092760e-24 1.96826068e-09] [ 4.58936786e-25 1.12611267e-23 4.53182599e-09] [ 1.15174196e-25 2.82607814e-24 1.13730133e-09] [-9.25593974e-25 -2.27116921e-23 -9.13988801e-09] [-5.56527231e-25 -1.36557448e-23 -5.49549447e-09] [-2.38890419e-25 -5.86175559e-24 -2.35895191e-09] [-9.23278904e-25 -2.26548863e-23 -9.11702757e-09] [-1.09268224e-24 -2.68116078e-23 -1.07898210e-08] [ 1.03723191e-25 2.54509996e-24 1.02422701e-09] [ 5.92880960e-26 1.45477717e-24 5.85447370e-10] [-2.52931512e-25 -6.20628784e-24 -2.49760236e-09] [-2.28569638e-25 -5.60851022e-24 -2.25703814e-09] [ 1.06636941e-26 2.61659587e-25 1.05299918e-10] [ 2.90719596e-25 7.13351010e-24 2.87074530e-09] [ 1.19602734e-25 2.93510147e-24 1.18117077e-09] [ 9.24297294e-25 2.26798750e-23 9.12708379e-09]] stress = [ 1.30240831e-10 1.30240831e-10 -1.07047374e-10 -6.06213736e-26 -1.19954701e-25 5.59320461e-26] energy per atom = -8.603035980100188 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0