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 10:48:39 -52.304026 3.281755 BFGS: 1 10:48:39 -52.748167 3.252196 BFGS: 2 10:48:39 -53.217317 3.217098 BFGS: 3 10:48:39 -53.681137 3.178056 BFGS: 4 10:48:39 -54.138931 3.134811 BFGS: 5 10:48:39 -54.589967 3.087089 BFGS: 6 10:48:39 -55.034450 3.043288 BFGS: 7 10:48:39 -55.473325 2.985873 BFGS: 8 10:48:39 -55.903432 2.928954 BFGS: 9 10:48:39 -56.323206 2.861016 BFGS: 10 10:48:39 -56.732002 2.786795 BFGS: 11 10:48:39 -57.128887 2.706023 BFGS: 12 10:48:39 -57.512871 2.618405 BFGS: 13 10:48:39 -57.882912 2.523622 BFGS: 14 10:48:39 -58.237908 2.421335 BFGS: 15 10:48:39 -58.576803 2.312308 BFGS: 16 10:48:39 -58.898282 2.193965 BFGS: 17 10:48:39 -59.201092 2.067030 BFGS: 18 10:48:39 -59.483913 1.931122 BFGS: 19 10:48:39 -59.745385 1.790079 BFGS: 20 10:48:39 -59.984733 1.635702 BFGS: 21 10:48:39 -60.199803 1.470911 BFGS: 22 10:48:39 -60.389118 1.295650 BFGS: 23 10:48:39 -60.551161 1.109768 BFGS: 24 10:48:39 -60.684410 0.913189 BFGS: 25 10:48:39 -60.787438 0.706269 BFGS: 26 10:48:39 -60.858897 0.489256 BFGS: 27 10:48:39 -60.897751 0.264337 BFGS: 28 10:48:40 -60.905651 0.100661 BFGS: 29 10:48:40 -60.905971 0.108193 BFGS: 30 10:48:40 -60.917756 0.307181 BFGS: 31 10:48:40 -60.929022 0.500705 BFGS: 32 10:48:40 -60.938260 0.696328 BFGS: 33 10:48:40 -60.947330 0.886597 BFGS: 34 10:48:40 -60.955008 1.076660 BFGS: 35 10:48:40 -60.963379 1.266340 BFGS: 36 10:48:41 -60.970819 1.451828 BFGS: 37 10:48:41 -60.977769 1.636484 BFGS: 38 10:48:41 -60.984761 1.821460 BFGS: 39 10:48:41 -60.992011 2.002669 BFGS: 40 10:48:41 -61.000050 2.182076 BFGS: 41 10:48:41 -61.009129 2.358750 BFGS: 42 10:48:41 -61.019243 2.531925 BFGS: 43 10:48:42 -61.030079 2.700806 BFGS: 44 10:48:42 -61.041254 2.864716 BFGS: 45 10:48:42 -61.052923 3.022014 BFGS: 46 10:48:42 -61.065317 3.177406 BFGS: 47 10:48:42 -61.078132 3.329401 BFGS: 48 10:48:42 -61.091398 3.477830 BFGS: 49 10:48:42 -61.105165 3.622707 BFGS: 50 10:48:42 -61.119493 3.764103 BFGS: 51 10:48:42 -61.136249 3.902127 BFGS: 52 10:48:42 -61.154186 4.036597 BFGS: 53 10:48:42 -61.172773 4.168067 BFGS: 54 10:48:42 -61.192092 4.296635 BFGS: 55 10:48:42 -61.212240 4.422450 BFGS: 56 10:48:42 -61.233340 4.545694 BFGS: 57 10:48:42 -61.255542 4.666567 BFGS: 58 10:48:42 -61.279030 4.785278 BFGS: 59 10:48:42 -61.304021 4.902037 BFGS: 60 10:48:42 -61.330766 5.017043 BFGS: 61 10:48:42 -61.359337 5.129660 BFGS: 62 10:48:42 -61.389745 5.239154 BFGS: 63 10:48:42 -61.422542 5.347630 BFGS: 64 10:48:42 -61.456974 5.450529 BFGS: 65 10:48:42 -61.492926 5.553918 BFGS: 66 10:48:42 -61.531233 5.652278 BFGS: 67 10:48:42 -61.572052 5.748457 BFGS: 68 10:48:43 -61.615533 5.845458 BFGS: 69 10:48:43 -61.661711 5.940768 BFGS: 70 10:48:43 -61.710152 6.034018 BFGS: 71 10:48:43 -61.760882 6.122362 BFGS: 72 10:48:43 -61.814026 6.208618 BFGS: 73 10:48:43 -61.869463 6.294172 BFGS: 74 10:48:43 -61.926959 6.376674 BFGS: 75 10:48:43 -61.986473 6.457148 BFGS: 76 10:48:43 -62.047857 6.535506 BFGS: 77 10:48:43 -62.110952 6.611622 BFGS: 78 10:48:43 -62.175601 6.685330 BFGS: 79 10:48:43 -62.241667 6.756218 BFGS: 80 10:48:43 -62.308930 6.824395 BFGS: 81 10:48:43 -62.377346 6.889387 BFGS: 82 10:48:43 -62.446941 6.948002 BFGS: 83 10:48:43 -62.517386 7.005439 BFGS: 84 10:48:43 -62.588877 7.059846 BFGS: 85 10:48:43 -62.661302 7.107542 BFGS: 86 10:48:43 -62.734770 7.149383 BFGS: 87 10:48:43 -62.809385 7.184641 BFGS: 88 10:48:43 -62.885344 7.212572 BFGS: 89 10:48:43 -62.962975 7.232476 BFGS: 90 10:48:43 -63.042794 7.243771 BFGS: 91 10:48:43 -63.125557 7.246094 BFGS: 92 10:48:43 -63.212292 7.239388 BFGS: 93 10:48:43 -63.306442 7.270233 BFGS: 94 10:48:43 -63.403045 7.246592 BFGS: 95 10:48:44 -63.507453 7.215670 BFGS: 96 10:48:44 -63.621008 7.178485 BFGS: 97 10:48:44 -63.744746 7.135961 BFGS: 98 10:48:44 -63.879378 7.091098 BFGS: 99 10:48:44 -64.024861 7.039420 BFGS: 100 10:48:44 -64.181473 6.983317 BFGS: 101 10:48:44 -64.349098 6.922470 BFGS: 102 10:48:44 -64.527566 6.856348 BFGS: 103 10:48:44 -64.716725 6.784302 BFGS: 104 10:48:44 -64.916569 6.708024 BFGS: 105 10:48:44 -65.126731 6.622046 BFGS: 106 10:48:44 -65.347573 6.528223 BFGS: 107 10:48:44 -65.579286 6.426111 BFGS: 108 10:48:44 -65.822592 6.332698 BFGS: 109 10:48:44 -66.076283 6.212474 BFGS: 110 10:48:44 -66.342051 6.083338 BFGS: 111 10:48:44 -66.620588 5.946437 BFGS: 112 10:48:44 -66.912679 5.804621 BFGS: 113 10:48:44 -67.218669 5.647575 BFGS: 114 10:48:44 -67.540444 5.480642 BFGS: 115 10:48:44 -67.879536 5.303242 BFGS: 116 10:48:44 -68.237824 5.168491 BFGS: 117 10:48:44 -68.617593 5.207263 BFGS: 118 10:48:44 -69.021571 5.247663 BFGS: 119 10:48:45 -69.452974 5.289881 BFGS: 120 10:48:45 -69.915310 5.334066 BFGS: 121 10:48:45 -70.412554 5.380366 BFGS: 122 10:48:45 -70.949224 5.428959 BFGS: 123 10:48:45 -71.529897 5.480607 BFGS: 124 10:48:45 -72.157944 5.533995 BFGS: 125 10:48:45 -72.839130 5.591328 BFGS: 126 10:48:45 -73.577378 5.649410 BFGS: 127 10:48:45 -74.297306 5.703443 BFGS: 128 10:48:45 -74.983660 5.752238 BFGS: 129 10:48:45 -75.644836 5.796491 BFGS: 130 10:48:45 -76.286621 5.836707 BFGS: 131 10:48:45 -76.912939 5.873235 BFGS: 132 10:48:45 -77.526460 5.906302 BFGS: 133 10:48:45 -78.129038 5.936051 BFGS: 134 10:48:46 -78.722060 5.963065 BFGS: 135 10:48:46 -79.306485 5.986868 BFGS: 136 10:48:46 -79.883270 6.007767 BFGS: 137 10:48:46 -80.453069 6.024626 BFGS: 138 10:48:46 -81.016510 6.038168 BFGS: 139 10:48:46 -81.574202 6.048310 BFGS: 140 10:48:46 -82.126705 6.054954 BFGS: 141 10:48:46 -82.674529 6.057981 BFGS: 142 10:48:46 -83.218123 6.057255 BFGS: 143 10:48:46 -83.757914 6.053120 BFGS: 144 10:48:46 -84.294148 6.044426 BFGS: 145 10:48:46 -84.827152 6.031483 BFGS: 146 10:48:46 -85.357125 6.014097 BFGS: 147 10:48:46 -85.884223 5.992060 BFGS: 148 10:48:47 -86.408560 5.965154 BFGS: 149 10:48:47 -86.930217 5.933149 BFGS: 150 10:48:47 -87.449246 5.895807 BFGS: 151 10:48:47 -87.966118 5.857826 BFGS: 152 10:48:47 -88.479914 5.815363 BFGS: 153 10:48:47 -88.990683 5.763146 BFGS: 154 10:48:47 -89.500277 5.716471 BFGS: 155 10:48:47 -90.006342 5.648870 BFGS: 156 10:48:47 -90.510063 5.574311 BFGS: 157 10:48:47 -91.011582 5.532024 BFGS: 158 10:48:47 -91.511205 5.525240 BFGS: 159 10:48:47 -92.008607 5.516607 BFGS: 160 10:48:47 -92.504467 5.610392 BFGS: 161 10:48:47 -92.998964 5.709044 BFGS: 162 10:48:48 -93.492590 5.806780 BFGS: 163 10:48:48 -93.985756 5.903898 BFGS: 164 10:48:48 -94.478975 6.000693 BFGS: 165 10:48:48 -94.972731 6.097456 BFGS: 166 10:48:48 -95.467702 6.194501 BFGS: 167 10:48:48 -95.966007 6.292129 BFGS: 168 10:48:48 -96.462419 6.391013 BFGS: 169 10:48:48 -96.964072 6.490941 BFGS: 170 10:48:48 -97.471030 6.592369 BFGS: 171 10:48:48 -97.984214 6.695640 BFGS: 172 10:48:48 -98.504812 6.801071 BFGS: 173 10:48:48 -99.034340 6.908953 BFGS: 174 10:48:48 -99.574641 7.021837 BFGS: 175 10:48:48 -100.127708 7.135464 BFGS: 176 10:48:48 -100.695743 7.252500 BFGS: 177 10:48:48 -101.281731 7.373201 BFGS: 178 10:48:48 -101.889396 7.497895 BFGS: 179 10:48:48 -102.523842 7.627044 BFGS: 180 10:48:49 -103.192752 7.761387 BFGS: 181 10:48:49 -103.908542 7.902127 BFGS: 182 10:48:49 -104.686310 8.050679 BFGS: 183 10:48:49 -105.566045 8.203757 BFGS: 184 10:48:49 -106.587138 8.380921 BFGS: 185 10:48:49 -107.829644 8.577866 BFGS: 186 10:48:49 -109.360266 8.792672 BFGS: 187 10:48:49 -111.190673 9.010575 BFGS: 188 10:48:49 -113.029996 9.184757 BFGS: 189 10:48:49 -114.817453 9.304132 BFGS: 190 10:48:49 -116.573865 9.370965 BFGS: 191 10:48:49 -118.321740 9.391485 BFGS: 192 10:48:49 -119.949612 9.363533 BFGS: 193 10:48:49 -121.486822 9.293396 BFGS: 194 10:48:49 -122.960310 9.180313 BFGS: 195 10:48:49 -124.384834 9.020537 BFGS: 196 10:48:49 -125.775917 8.806704 BFGS: 197 10:48:49 -127.141050 8.530650 BFGS: 198 10:48:49 -128.483435 8.183679 BFGS: 199 10:48:49 -129.801112 7.757727 BFGS: 200 10:48:49 -131.088031 7.247253 BFGS: 201 10:48:49 -132.332353 6.645465 BFGS: 202 10:48:49 -133.519502 5.951848 BFGS: 203 10:48:49 -134.633213 5.165948 BFGS: 204 10:48:49 -135.653109 4.335875 BFGS: 205 10:48:49 -136.548999 4.684448 BFGS: 206 10:48:49 -137.239940 4.986475 BFGS: 207 10:48:49 -137.711069 5.271781 BFGS: 208 10:48:50 -138.035775 5.506314 BFGS: 209 10:48:50 -138.346212 5.733201 BFGS: 210 10:48:50 -138.712598 5.923816 BFGS: 211 10:48:50 -139.109796 6.084541 BFGS: 212 10:48:50 -139.590438 6.336875 BFGS: 213 10:48:50 -140.358089 6.855623 BFGS: 214 10:48:50 -141.163236 7.391671 BFGS: 215 10:48:50 -141.958247 7.774349 BFGS: 216 10:48:50 -142.821244 8.184266 BFGS: 217 10:48:50 -143.781473 8.489931 BFGS: 218 10:48:50 -144.865718 8.707301 BFGS: 219 10:48:50 -146.088635 8.847287 BFGS: 220 10:48:50 -147.456558 8.922490 BFGS: 221 10:48:50 -148.969297 8.941128 BFGS: 222 10:48:50 -150.621077 8.907335 BFGS: 223 10:48:50 -152.401680 8.823042 BFGS: 224 10:48:50 -154.297741 8.690609 BFGS: 225 10:48:50 -156.294027 8.740728 BFGS: 226 10:48:50 -158.375731 9.107491 BFGS: 227 10:48:50 -160.526938 9.380869 BFGS: 228 10:48:50 -162.735901 9.560705 BFGS: 229 10:48:50 -164.998210 9.649211 BFGS: 230 10:48:50 -167.318047 9.651031 BFGS: 231 10:48:50 -169.557777 9.521474 BFGS: 232 10:48:50 -171.657419 9.269604 BFGS: 233 10:48:50 -173.598428 8.911159 BFGS: 234 10:48:50 -175.394566 8.468200 BFGS: 235 10:48:50 -177.044573 7.962751 BFGS: 236 10:48:50 -178.567384 7.403427 BFGS: 237 10:48:51 -179.972129 6.809153 BFGS: 238 10:48:51 -181.267144 6.186153 BFGS: 239 10:48:51 -182.447609 5.561543 BFGS: 240 10:48:51 -183.532856 4.931819 BFGS: 241 10:48:51 -184.522077 4.312513 BFGS: 242 10:48:51 -185.423043 3.709411 BFGS: 243 10:48:51 -186.241431 3.144336 BFGS: 244 10:48:51 -186.978359 2.607098 BFGS: 245 10:48:51 -187.637992 2.398493 BFGS: 246 10:48:51 -188.227129 2.315938 BFGS: 247 10:48:51 -188.738394 2.254551 BFGS: 248 10:48:51 -189.188108 2.220446 BFGS: 249 10:48:51 -189.564045 2.187926 BFGS: 250 10:48:51 -189.884850 2.182889 BFGS: 251 10:48:51 -190.136265 2.140770 BFGS: 252 10:48:51 -190.340414 2.126358 BFGS: 253 10:48:51 -190.480868 2.010670 BFGS: 254 10:48:51 -190.581331 1.941547 BFGS: 255 10:48:51 -190.629335 1.681912 BFGS: 256 10:48:51 -190.647433 1.579289 BFGS: 257 10:48:51 -190.653812 1.469323 BFGS: 258 10:48:51 -190.669807 1.208182 BFGS: 259 10:48:51 -190.685837 1.020509 BFGS: 260 10:48:51 -190.704246 0.921154 BFGS: 261 10:48:51 -190.719165 0.953353 BFGS: 262 10:48:51 -190.742451 1.047949 BFGS: 263 10:48:51 -190.784441 1.122145 BFGS: 264 10:48:51 -190.859422 1.060553 BFGS: 265 10:48:51 -190.946703 0.848810 BFGS: 266 10:48:51 -191.000903 0.512839 BFGS: 267 10:48:51 -191.028289 0.449770 BFGS: 268 10:48:52 -191.032904 0.389536 BFGS: 269 10:48:52 -191.043557 0.178220 BFGS: 270 10:48:52 -191.047164 0.106175 BFGS: 271 10:48:52 -191.048229 0.037249 BFGS: 272 10:48:52 -191.048305 0.042670 BFGS: 273 10:48:52 -191.048336 0.043401 BFGS: 274 10:48:52 -191.048380 0.031256 BFGS: 275 10:48:52 -191.048405 0.012251 BFGS: 276 10:48:52 -191.048411 0.001915 BFGS: 277 10:48:52 -191.048411 0.000210 BFGS: 278 10:48:52 -191.048411 0.000033 BFGS: 279 10:48:52 -191.048411 0.000001 BFGS: 280 10:48:52 -191.048411 0.000000 BFGS: 281 10:48:52 -191.048411 0.000000 BFGS: 282 10:48:52 -191.048411 0.000000 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