element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR6_160_3a_3a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978441', '7.359183', '0.91664127', '0.47218521', '0.6944472', '0.99998678', '0.55558152', '0.77777147'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.91664127] [0. 0. 0.47218521] [0. 0. 0.6944472 ] [0. 0. 0.99998678] [0. 0. 0.55558152] [0. 0. 0.77777147]] spacegroup = 160 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 27.949]] ========================================= Step Time Energy fmax BFGS: 0 16:06:57 -52.304026 3.2818 BFGS: 1 16:06:57 -52.748167 3.2522 BFGS: 2 16:06:57 -53.217317 3.2171 BFGS: 3 16:06:57 -53.681137 3.1781 BFGS: 4 16:06:57 -54.138931 3.1348 BFGS: 5 16:06:57 -54.589967 3.0871 BFGS: 6 16:06:57 -55.034450 3.0433 BFGS: 7 16:06:57 -55.473325 2.9859 BFGS: 8 16:06:57 -55.903432 2.9290 BFGS: 9 16:06:57 -56.323206 2.8610 BFGS: 10 16:06:57 -56.732002 2.7868 BFGS: 11 16:06:57 -57.128887 2.7060 BFGS: 12 16:06:57 -57.512871 2.6184 BFGS: 13 16:06:58 -57.882912 2.5236 BFGS: 14 16:06:58 -58.237908 2.4213 BFGS: 15 16:06:58 -58.576803 2.3123 BFGS: 16 16:06:58 -58.898282 2.1940 BFGS: 17 16:06:58 -59.201092 2.0670 BFGS: 18 16:06:58 -59.483913 1.9311 BFGS: 19 16:06:58 -59.745385 1.7901 BFGS: 20 16:06:58 -59.984733 1.6357 BFGS: 21 16:06:58 -60.199803 1.4709 BFGS: 22 16:06:58 -60.389118 1.2957 BFGS: 23 16:06:58 -60.551161 1.1098 BFGS: 24 16:06:58 -60.684410 0.9132 BFGS: 25 16:06:58 -60.787438 0.7063 BFGS: 26 16:06:58 -60.858897 0.4893 BFGS: 27 16:06:58 -60.897751 0.2643 BFGS: 28 16:06:58 -60.905651 0.1007 BFGS: 29 16:06:58 -60.905971 0.1082 BFGS: 30 16:06:58 -60.917756 0.3072 BFGS: 31 16:06:58 -60.929022 0.5007 BFGS: 32 16:06:58 -60.938260 0.6963 BFGS: 33 16:06:58 -60.947330 0.8866 BFGS: 34 16:06:58 -60.955008 1.0767 BFGS: 35 16:06:58 -60.963379 1.2663 BFGS: 36 16:06:58 -60.970819 1.4518 BFGS: 37 16:06:58 -60.977769 1.6365 BFGS: 38 16:06:58 -60.984761 1.8215 BFGS: 39 16:06:58 -60.992011 2.0027 BFGS: 40 16:06:58 -61.000050 2.1821 BFGS: 41 16:06:58 -61.009129 2.3588 BFGS: 42 16:06:58 -61.019243 2.5319 BFGS: 43 16:06:58 -61.030079 2.7008 BFGS: 44 16:06:58 -61.041254 2.8647 BFGS: 45 16:06:58 -61.052923 3.0220 BFGS: 46 16:06:58 -61.065317 3.1774 BFGS: 47 16:06:58 -61.078132 3.3294 BFGS: 48 16:06:58 -61.091398 3.4778 BFGS: 49 16:06:58 -61.105165 3.6227 BFGS: 50 16:06:58 -61.119493 3.7641 BFGS: 51 16:06:59 -61.136249 3.9021 BFGS: 52 16:06:59 -61.154186 4.0366 BFGS: 53 16:06:59 -61.172773 4.1681 BFGS: 54 16:06:59 -61.192092 4.2966 BFGS: 55 16:06:59 -61.212240 4.4225 BFGS: 56 16:06:59 -61.233340 4.5457 BFGS: 57 16:06:59 -61.255542 4.6666 BFGS: 58 16:06:59 -61.279030 4.7853 BFGS: 59 16:06:59 -61.304021 4.9020 BFGS: 60 16:06:59 -61.330766 5.0170 BFGS: 61 16:06:59 -61.359337 5.1297 BFGS: 62 16:06:59 -61.389745 5.2392 BFGS: 63 16:06:59 -61.422542 5.3476 BFGS: 64 16:06:59 -61.456974 5.4505 BFGS: 65 16:06:59 -61.492926 5.5539 BFGS: 66 16:06:59 -61.531233 5.6523 BFGS: 67 16:06:59 -61.572052 5.7485 BFGS: 68 16:06:59 -61.615533 5.8455 BFGS: 69 16:06:59 -61.661711 5.9408 BFGS: 70 16:06:59 -61.710152 6.0340 BFGS: 71 16:06:59 -61.760882 6.1224 BFGS: 72 16:06:59 -61.814026 6.2086 BFGS: 73 16:06:59 -61.869463 6.2942 BFGS: 74 16:06:59 -61.926959 6.3767 BFGS: 75 16:06:59 -61.986473 6.4571 BFGS: 76 16:06:59 -62.047857 6.5355 BFGS: 77 16:06:59 -62.110952 6.6116 BFGS: 78 16:06:59 -62.175601 6.6853 BFGS: 79 16:06:59 -62.241667 6.7562 BFGS: 80 16:06:59 -62.308930 6.8244 BFGS: 81 16:06:59 -62.377346 6.8894 BFGS: 82 16:07:00 -62.446941 6.9480 BFGS: 83 16:07:00 -62.517386 7.0054 BFGS: 84 16:07:00 -62.588877 7.0598 BFGS: 85 16:07:00 -62.661302 7.1075 BFGS: 86 16:07:00 -62.734770 7.1494 BFGS: 87 16:07:00 -62.809385 7.1846 BFGS: 88 16:07:00 -62.885344 7.2126 BFGS: 89 16:07:00 -62.962975 7.2325 BFGS: 90 16:07:00 -63.042794 7.2438 BFGS: 91 16:07:00 -63.125557 7.2461 BFGS: 92 16:07:00 -63.212292 7.2394 BFGS: 93 16:07:00 -63.306442 7.2702 BFGS: 94 16:07:00 -63.403045 7.2466 BFGS: 95 16:07:00 -63.507453 7.2157 BFGS: 96 16:07:00 -63.621008 7.1785 BFGS: 97 16:07:00 -63.744746 7.1360 BFGS: 98 16:07:00 -63.879378 7.0911 BFGS: 99 16:07:00 -64.024861 7.0394 BFGS: 100 16:07:00 -64.181473 6.9833 BFGS: 101 16:07:00 -64.349098 6.9225 BFGS: 102 16:07:00 -64.527566 6.8563 BFGS: 103 16:07:00 -64.716725 6.7843 BFGS: 104 16:07:00 -64.916569 6.7080 BFGS: 105 16:07:00 -65.126731 6.6220 BFGS: 106 16:07:00 -65.347573 6.5282 BFGS: 107 16:07:00 -65.579286 6.4261 BFGS: 108 16:07:00 -65.822592 6.3327 BFGS: 109 16:07:00 -66.076283 6.2125 BFGS: 110 16:07:01 -66.342051 6.0833 BFGS: 111 16:07:01 -66.620588 5.9464 BFGS: 112 16:07:01 -66.912679 5.8046 BFGS: 113 16:07:01 -67.218669 5.6476 BFGS: 114 16:07:01 -67.540444 5.4806 BFGS: 115 16:07:01 -67.879536 5.3032 BFGS: 116 16:07:01 -68.237824 5.1685 BFGS: 117 16:07:01 -68.617593 5.2073 BFGS: 118 16:07:01 -69.021571 5.2477 BFGS: 119 16:07:01 -69.452974 5.2899 BFGS: 120 16:07:01 -69.915310 5.3341 BFGS: 121 16:07:01 -70.412554 5.3804 BFGS: 122 16:07:01 -70.949224 5.4290 BFGS: 123 16:07:02 -71.529897 5.4806 BFGS: 124 16:07:02 -72.157944 5.5340 BFGS: 125 16:07:02 -72.839130 5.5913 BFGS: 126 16:07:02 -73.577378 5.6494 BFGS: 127 16:07:02 -74.297306 5.7034 BFGS: 128 16:07:02 -74.983660 5.7522 BFGS: 129 16:07:02 -75.644836 5.7965 BFGS: 130 16:07:02 -76.286621 5.8367 BFGS: 131 16:07:02 -76.912939 5.8732 BFGS: 132 16:07:02 -77.526460 5.9063 BFGS: 133 16:07:02 -78.129038 5.9361 BFGS: 134 16:07:02 -78.722060 5.9631 BFGS: 135 16:07:02 -79.306485 5.9869 BFGS: 136 16:07:02 -79.883270 6.0078 BFGS: 137 16:07:02 -80.453069 6.0246 BFGS: 138 16:07:02 -81.016510 6.0382 BFGS: 139 16:07:02 -81.574202 6.0483 BFGS: 140 16:07:02 -82.126705 6.0550 BFGS: 141 16:07:03 -82.674529 6.0580 BFGS: 142 16:07:03 -83.218123 6.0573 BFGS: 143 16:07:03 -83.757914 6.0531 BFGS: 144 16:07:03 -84.294148 6.0444 BFGS: 145 16:07:03 -84.827152 6.0315 BFGS: 146 16:07:03 -85.357125 6.0141 BFGS: 147 16:07:03 -85.884223 5.9921 BFGS: 148 16:07:03 -86.408560 5.9652 BFGS: 149 16:07:03 -86.930217 5.9331 BFGS: 150 16:07:03 -87.449246 5.8958 BFGS: 151 16:07:03 -87.966118 5.8578 BFGS: 152 16:07:03 -88.479914 5.8154 BFGS: 153 16:07:03 -88.990683 5.7631 BFGS: 154 16:07:03 -89.500277 5.7165 BFGS: 155 16:07:03 -90.006342 5.6489 BFGS: 156 16:07:03 -90.510063 5.5743 BFGS: 157 16:07:03 -91.011582 5.5320 BFGS: 158 16:07:03 -91.511205 5.5252 BFGS: 159 16:07:04 -92.008607 5.5166 BFGS: 160 16:07:04 -92.504467 5.6104 BFGS: 161 16:07:04 -92.998964 5.7090 BFGS: 162 16:07:04 -93.492590 5.8068 BFGS: 163 16:07:04 -93.985756 5.9039 BFGS: 164 16:07:04 -94.478975 6.0007 BFGS: 165 16:07:04 -94.972731 6.0975 BFGS: 166 16:07:04 -95.467702 6.1945 BFGS: 167 16:07:04 -95.966007 6.2921 BFGS: 168 16:07:04 -96.462419 6.3910 BFGS: 169 16:07:04 -96.964072 6.4909 BFGS: 170 16:07:04 -97.471030 6.5924 BFGS: 171 16:07:04 -97.984214 6.6956 BFGS: 172 16:07:04 -98.504812 6.8011 BFGS: 173 16:07:04 -99.034340 6.9090 BFGS: 174 16:07:04 -99.574641 7.0218 BFGS: 175 16:07:04 -100.127708 7.1355 BFGS: 176 16:07:04 -100.695743 7.2525 BFGS: 177 16:07:04 -101.281731 7.3732 BFGS: 178 16:07:04 -101.889396 7.4979 BFGS: 179 16:07:04 -102.523842 7.6270 BFGS: 180 16:07:04 -103.192752 7.7614 BFGS: 181 16:07:04 -103.908542 7.9021 BFGS: 182 16:07:04 -104.686310 8.0507 BFGS: 183 16:07:05 -105.566045 8.2038 BFGS: 184 16:07:05 -106.587138 8.3809 BFGS: 185 16:07:05 -107.829644 8.5779 BFGS: 186 16:07:05 -109.360266 8.7927 BFGS: 187 16:07:05 -111.190673 9.0106 BFGS: 188 16:07:05 -113.029996 9.1848 BFGS: 189 16:07:05 -114.817453 9.3041 BFGS: 190 16:07:05 -116.573865 9.3710 BFGS: 191 16:07:05 -118.321740 9.3915 BFGS: 192 16:07:05 -119.949612 9.3635 BFGS: 193 16:07:05 -121.486822 9.2934 BFGS: 194 16:07:05 -122.960310 9.1803 BFGS: 195 16:07:05 -124.384834 9.0205 BFGS: 196 16:07:05 -125.775917 8.8067 BFGS: 197 16:07:05 -127.141050 8.5306 BFGS: 198 16:07:05 -128.483435 8.1837 BFGS: 199 16:07:05 -129.801112 7.7577 BFGS: 200 16:07:05 -131.088031 7.2473 BFGS: 201 16:07:05 -132.332353 6.6455 BFGS: 202 16:07:05 -133.519502 5.9518 BFGS: 203 16:07:06 -134.633213 5.1659 BFGS: 204 16:07:06 -135.653109 4.3359 BFGS: 205 16:07:06 -136.548999 4.6844 BFGS: 206 16:07:06 -137.239940 4.9865 BFGS: 207 16:07:06 -137.711069 5.2718 BFGS: 208 16:07:06 -138.035775 5.5063 BFGS: 209 16:07:06 -138.346212 5.7332 BFGS: 210 16:07:06 -138.712598 5.9238 BFGS: 211 16:07:06 -139.109796 6.0845 BFGS: 212 16:07:06 -139.590438 6.3369 BFGS: 213 16:07:06 -140.358089 6.8556 BFGS: 214 16:07:06 -141.163236 7.3917 BFGS: 215 16:07:06 -141.958247 7.7743 BFGS: 216 16:07:06 -142.821244 8.1843 BFGS: 217 16:07:06 -143.781473 8.4899 BFGS: 218 16:07:06 -144.865718 8.7073 BFGS: 219 16:07:06 -146.088635 8.8473 BFGS: 220 16:07:06 -147.456558 8.9225 BFGS: 221 16:07:06 -148.969297 8.9411 BFGS: 222 16:07:06 -150.621077 8.9073 BFGS: 223 16:07:06 -152.401680 8.8230 BFGS: 224 16:07:06 -154.297741 8.6906 BFGS: 225 16:07:06 -156.294027 8.7407 BFGS: 226 16:07:07 -158.375731 9.1075 BFGS: 227 16:07:07 -160.526938 9.3809 BFGS: 228 16:07:07 -162.735901 9.5607 BFGS: 229 16:07:07 -164.998210 9.6492 BFGS: 230 16:07:07 -167.318047 9.6510 BFGS: 231 16:07:07 -169.557777 9.5215 BFGS: 232 16:07:07 -171.657419 9.2696 BFGS: 233 16:07:07 -173.598428 8.9112 BFGS: 234 16:07:07 -175.394566 8.4682 BFGS: 235 16:07:07 -177.044573 7.9628 BFGS: 236 16:07:07 -178.567384 7.4034 BFGS: 237 16:07:07 -179.972129 6.8092 BFGS: 238 16:07:07 -181.267144 6.1862 BFGS: 239 16:07:07 -182.447609 5.5615 BFGS: 240 16:07:07 -183.532856 4.9318 BFGS: 241 16:07:07 -184.522077 4.3125 BFGS: 242 16:07:07 -185.423043 3.7094 BFGS: 243 16:07:08 -186.241431 3.1443 BFGS: 244 16:07:08 -186.978359 2.6071 BFGS: 245 16:07:08 -187.637992 2.3985 BFGS: 246 16:07:08 -188.227129 2.3159 BFGS: 247 16:07:08 -188.738394 2.2546 BFGS: 248 16:07:08 -189.188108 2.2204 BFGS: 249 16:07:08 -189.564045 2.1879 BFGS: 250 16:07:08 -189.884850 2.1829 BFGS: 251 16:07:08 -190.136265 2.1408 BFGS: 252 16:07:08 -190.340414 2.1264 BFGS: 253 16:07:09 -190.480868 2.0107 BFGS: 254 16:07:09 -190.581331 1.9415 BFGS: 255 16:07:09 -190.629335 1.6819 BFGS: 256 16:07:09 -190.647433 1.5793 BFGS: 257 16:07:09 -190.653812 1.4693 BFGS: 258 16:07:09 -190.669807 1.2082 BFGS: 259 16:07:09 -190.685837 1.0205 BFGS: 260 16:07:09 -190.704246 0.9212 BFGS: 261 16:07:09 -190.719165 0.9534 BFGS: 262 16:07:09 -190.742451 1.0479 BFGS: 263 16:07:10 -190.784441 1.1221 BFGS: 264 16:07:10 -190.859422 1.0606 BFGS: 265 16:07:10 -190.946703 0.8488 BFGS: 266 16:07:10 -191.000903 0.5128 BFGS: 267 16:07:10 -191.028289 0.4498 BFGS: 268 16:07:10 -191.032904 0.3895 BFGS: 269 16:07:10 -191.043557 0.1782 BFGS: 270 16:07:10 -191.047164 0.1062 BFGS: 271 16:07:10 -191.048229 0.0372 BFGS: 272 16:07:10 -191.048305 0.0427 BFGS: 273 16:07:11 -191.048336 0.0434 BFGS: 274 16:07:11 -191.048380 0.0313 BFGS: 275 16:07:11 -191.048405 0.0123 BFGS: 276 16:07:11 -191.048411 0.0019 BFGS: 277 16:07:11 -191.048411 0.0002 BFGS: 278 16:07:11 -191.048411 0.0000 BFGS: 279 16:07:11 -191.048411 0.0000 BFGS: 280 16:07:11 -191.048411 0.0000 BFGS: 281 16:07:11 -191.048411 0.0000 BFGS: 282 16:07:11 -191.048411 0.0000 Minimization converged after 282 steps. Maximum force component: 9.886969050038635e-09 eV/Angstrom Maximum stress component: 1.8891877090135013e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 1.27187331e-29 9.57516926e-01] [6.66666667e-01 3.33333333e-01 2.90850259e-01] [3.33333333e-01 6.66666667e-01 6.24183592e-01] [0.00000000e+00 3.17968328e-30 3.59315092e-01] [6.66666667e-01 3.33333333e-01 6.92648426e-01] [3.33333333e-01 6.66666667e-01 2.59817590e-02] [0.00000000e+00 1.90780997e-29 6.65971231e-01] [6.66666667e-01 3.33333333e-01 9.99304564e-01] [3.33333333e-01 6.66666667e-01 3.32637898e-01] [0.00000000e+00 4.23957771e-29 1.00080031e-01] [6.66666667e-01 3.33333333e-01 4.33413364e-01] [3.33333333e-01 6.66666667e-01 7.66746697e-01] [0.00000000e+00 1.05989443e-29 5.23293201e-01] [6.66666667e-01 3.33333333e-01 8.56626535e-01] [3.33333333e-01 6.66666667e-01 1.89959868e-01] [0.00000000e+00 1.69583108e-29 8.10436976e-01] [6.66666667e-01 3.33333333e-01 1.43770309e-01] [3.33333333e-01 6.66666667e-01 4.77103642e-01]] cellpar = Cell([[3.4376937526755422, 2.1819604944965385e-16, -5.473801205943052e-16], [-1.7188468763377707, 2.9771301202480753, -1.0079042284725963e-14], [-3.973719167025574e-15, -7.827896509108018e-14, 14.664617317354613]]) forces = [[-5.78816666e-25 -1.14018107e-23 2.13599446e-09] [-5.78811845e-25 -1.14018107e-23 2.13599446e-09] [-5.78816666e-25 -1.14018107e-23 2.13599446e-09] [-9.07175532e-26 -1.78685376e-24 3.34748569e-10] [-9.07175532e-26 -1.78685376e-24 3.34748569e-10] [-9.07271954e-26 -1.78685376e-24 3.34748569e-10] [-2.67910424e-24 -5.27761269e-23 9.88696905e-09] [-2.67910424e-24 -5.27761269e-23 9.88696905e-09] [-2.67910424e-24 -5.27761269e-23 9.88696905e-09] [ 1.66771265e-24 3.28521650e-23 -6.15445733e-09] [ 1.66771265e-24 3.28521650e-23 -6.15445733e-09] [ 1.66770783e-24 3.28521608e-23 -6.15445733e-09] [ 1.75598047e-24 3.45913560e-23 -6.48027216e-09] [ 1.75598047e-24 3.45913560e-23 -6.48027216e-09] [ 1.75598002e-24 3.45913560e-23 -6.48027216e-09] [-7.50592311e-26 -1.47870779e-24 2.77016456e-10] [-7.50592311e-26 -1.47870779e-24 2.77016456e-10] [-7.50568206e-26 -1.47870779e-24 2.77016456e-10]] stress = [ 1.88918771e-10 1.88918771e-10 -3.45758378e-11 8.73109317e-25 7.18309863e-26 -3.51450873e-25] energy per atom = -10.613800638668637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0