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 13:23:36 -52.304026 3.281755 BFGS: 1 13:23:36 -52.748167 3.252196 BFGS: 2 13:23:36 -53.217317 3.217098 BFGS: 3 13:23:36 -53.681137 3.178056 BFGS: 4 13:23:37 -54.138931 3.134811 BFGS: 5 13:23:37 -54.589967 3.087089 BFGS: 6 13:23:37 -55.034450 3.043288 BFGS: 7 13:23:37 -55.473325 2.985873 BFGS: 8 13:23:37 -55.903432 2.928954 BFGS: 9 13:23:37 -56.323206 2.861016 BFGS: 10 13:23:37 -56.732002 2.786795 BFGS: 11 13:23:37 -57.128887 2.706023 BFGS: 12 13:23:37 -57.512871 2.618405 BFGS: 13 13:23:38 -57.882912 2.523622 BFGS: 14 13:23:38 -58.237908 2.421335 BFGS: 15 13:23:38 -58.576803 2.312308 BFGS: 16 13:23:38 -58.898282 2.193965 BFGS: 17 13:23:38 -59.201092 2.067030 BFGS: 18 13:23:38 -59.483913 1.931122 BFGS: 19 13:23:39 -59.745385 1.790079 BFGS: 20 13:23:39 -59.984733 1.635702 BFGS: 21 13:23:40 -60.199803 1.470911 BFGS: 22 13:23:40 -60.389118 1.295650 BFGS: 23 13:23:40 -60.551161 1.109768 BFGS: 24 13:23:41 -60.684410 0.913189 BFGS: 25 13:23:41 -60.787438 0.706269 BFGS: 26 13:23:42 -60.858897 0.489256 BFGS: 27 13:23:42 -60.897751 0.264337 BFGS: 28 13:23:42 -60.905651 0.100661 BFGS: 29 13:23:43 -60.905971 0.108193 BFGS: 30 13:23:43 -60.917756 0.307181 BFGS: 31 13:23:43 -60.929022 0.500705 BFGS: 32 13:23:44 -60.938260 0.696328 BFGS: 33 13:23:44 -60.947330 0.886597 BFGS: 34 13:23:45 -60.955008 1.076660 BFGS: 35 13:23:45 -60.963379 1.266340 BFGS: 36 13:23:45 -60.970819 1.451828 BFGS: 37 13:23:45 -60.977769 1.636484 BFGS: 38 13:23:46 -60.984761 1.821460 BFGS: 39 13:23:46 -60.992011 2.002669 BFGS: 40 13:23:46 -61.000050 2.182076 BFGS: 41 13:23:47 -61.009129 2.358750 BFGS: 42 13:23:47 -61.019243 2.531925 BFGS: 43 13:23:47 -61.030079 2.700806 BFGS: 44 13:23:48 -61.041254 2.864716 BFGS: 45 13:23:48 -61.052923 3.022014 BFGS: 46 13:23:48 -61.065317 3.177406 BFGS: 47 13:23:48 -61.078132 3.329401 BFGS: 48 13:23:48 -61.091398 3.477830 BFGS: 49 13:23:49 -61.105165 3.622707 BFGS: 50 13:23:49 -61.119493 3.764103 BFGS: 51 13:23:49 -61.136249 3.902127 BFGS: 52 13:23:49 -61.154186 4.036597 BFGS: 53 13:23:49 -61.172773 4.168067 BFGS: 54 13:23:50 -61.192092 4.296635 BFGS: 55 13:23:50 -61.212240 4.422450 BFGS: 56 13:23:50 -61.233340 4.545694 BFGS: 57 13:23:50 -61.255542 4.666567 BFGS: 58 13:23:50 -61.279030 4.785278 BFGS: 59 13:23:51 -61.304021 4.902037 BFGS: 60 13:23:51 -61.330766 5.017043 BFGS: 61 13:23:51 -61.359337 5.129660 BFGS: 62 13:23:51 -61.389745 5.239154 BFGS: 63 13:23:52 -61.422542 5.347630 BFGS: 64 13:23:52 -61.456974 5.450529 BFGS: 65 13:23:52 -61.492926 5.553918 BFGS: 66 13:23:52 -61.531233 5.652278 BFGS: 67 13:23:52 -61.572052 5.748457 BFGS: 68 13:23:53 -61.615533 5.845458 BFGS: 69 13:23:53 -61.661711 5.940768 BFGS: 70 13:23:53 -61.710152 6.034018 BFGS: 71 13:23:53 -61.760882 6.122362 BFGS: 72 13:23:53 -61.814026 6.208618 BFGS: 73 13:23:53 -61.869463 6.294172 BFGS: 74 13:23:54 -61.926959 6.376674 BFGS: 75 13:23:54 -61.986473 6.457148 BFGS: 76 13:23:54 -62.047857 6.535506 BFGS: 77 13:23:54 -62.110952 6.611622 BFGS: 78 13:23:54 -62.175601 6.685330 BFGS: 79 13:23:55 -62.241667 6.756218 BFGS: 80 13:23:55 -62.308930 6.824395 BFGS: 81 13:23:55 -62.377346 6.889387 BFGS: 82 13:23:55 -62.446941 6.948002 BFGS: 83 13:23:56 -62.517386 7.005439 BFGS: 84 13:23:56 -62.588877 7.059846 BFGS: 85 13:23:56 -62.661302 7.107542 BFGS: 86 13:23:56 -62.734770 7.149383 BFGS: 87 13:23:56 -62.809385 7.184641 BFGS: 88 13:23:56 -62.885344 7.212572 BFGS: 89 13:23:56 -62.962975 7.232476 BFGS: 90 13:23:57 -63.042794 7.243771 BFGS: 91 13:23:57 -63.125557 7.246094 BFGS: 92 13:23:57 -63.212292 7.239388 BFGS: 93 13:23:57 -63.306442 7.270233 BFGS: 94 13:23:57 -63.403045 7.246592 BFGS: 95 13:23:57 -63.507453 7.215670 BFGS: 96 13:23:57 -63.621008 7.178485 BFGS: 97 13:23:57 -63.744746 7.135961 BFGS: 98 13:23:57 -63.879378 7.091098 BFGS: 99 13:23:57 -64.024861 7.039420 BFGS: 100 13:23:57 -64.181473 6.983317 BFGS: 101 13:23:57 -64.349098 6.922470 BFGS: 102 13:23:57 -64.527566 6.856348 BFGS: 103 13:23:57 -64.716725 6.784302 BFGS: 104 13:23:57 -64.916569 6.708024 BFGS: 105 13:23:57 -65.126731 6.622046 BFGS: 106 13:23:57 -65.347573 6.528223 BFGS: 107 13:23:57 -65.579286 6.426111 BFGS: 108 13:23:57 -65.822592 6.332698 BFGS: 109 13:23:57 -66.076283 6.212474 BFGS: 110 13:23:57 -66.342051 6.083338 BFGS: 111 13:23:57 -66.620588 5.946437 BFGS: 112 13:23:57 -66.912679 5.804621 BFGS: 113 13:23:57 -67.218669 5.647575 BFGS: 114 13:23:57 -67.540444 5.480642 BFGS: 115 13:23:57 -67.879536 5.303242 BFGS: 116 13:23:58 -68.237824 5.168491 BFGS: 117 13:23:58 -68.617593 5.207263 BFGS: 118 13:23:58 -69.021571 5.247663 BFGS: 119 13:23:58 -69.452974 5.289881 BFGS: 120 13:23:58 -69.915310 5.334066 BFGS: 121 13:23:58 -70.412554 5.380366 BFGS: 122 13:23:58 -70.949224 5.428959 BFGS: 123 13:23:58 -71.529897 5.480607 BFGS: 124 13:23:58 -72.157944 5.533995 BFGS: 125 13:23:58 -72.839130 5.591328 BFGS: 126 13:23:58 -73.577379 5.649410 BFGS: 127 13:23:58 -74.297306 5.703443 BFGS: 128 13:23:58 -74.983660 5.752238 BFGS: 129 13:23:58 -75.644836 5.796491 BFGS: 130 13:23:58 -76.286621 5.836707 BFGS: 131 13:23:58 -76.912939 5.873235 BFGS: 132 13:23:58 -77.526460 5.906302 BFGS: 133 13:23:58 -78.129038 5.936051 BFGS: 134 13:23:58 -78.722060 5.963065 BFGS: 135 13:23:58 -79.306485 5.986868 BFGS: 136 13:23:58 -79.883270 6.007767 BFGS: 137 13:23:58 -80.453069 6.024626 BFGS: 138 13:23:58 -81.016510 6.038168 BFGS: 139 13:23:58 -81.574202 6.048310 BFGS: 140 13:23:58 -82.126705 6.054954 BFGS: 141 13:23:58 -82.674529 6.057981 BFGS: 142 13:23:58 -83.218123 6.057255 BFGS: 143 13:23:58 -83.757914 6.053120 BFGS: 144 13:23:58 -84.294148 6.044426 BFGS: 145 13:23:58 -84.827152 6.031483 BFGS: 146 13:23:58 -85.357125 6.014097 BFGS: 147 13:23:59 -85.884223 5.992060 BFGS: 148 13:23:59 -86.408560 5.965154 BFGS: 149 13:23:59 -86.930217 5.933149 BFGS: 150 13:23:59 -87.449246 5.895807 BFGS: 151 13:23:59 -87.966118 5.857826 BFGS: 152 13:23:59 -88.479914 5.815363 BFGS: 153 13:24:00 -88.990683 5.763146 BFGS: 154 13:24:00 -89.500277 5.716471 BFGS: 155 13:24:00 -90.006342 5.648870 BFGS: 156 13:24:00 -90.510063 5.574311 BFGS: 157 13:24:01 -91.011582 5.532024 BFGS: 158 13:24:01 -91.511205 5.525240 BFGS: 159 13:24:01 -92.008607 5.516607 BFGS: 160 13:24:01 -92.504467 5.610392 BFGS: 161 13:24:01 -92.998964 5.709044 BFGS: 162 13:24:01 -93.492590 5.806780 BFGS: 163 13:24:01 -93.985756 5.903898 BFGS: 164 13:24:01 -94.478975 6.000693 BFGS: 165 13:24:01 -94.972731 6.097456 BFGS: 166 13:24:01 -95.467702 6.194501 BFGS: 167 13:24:01 -95.966007 6.292129 BFGS: 168 13:24:01 -96.462419 6.391013 BFGS: 169 13:24:01 -96.964072 6.490941 BFGS: 170 13:24:01 -97.471030 6.592369 BFGS: 171 13:24:01 -97.984214 6.695640 BFGS: 172 13:24:01 -98.504812 6.801071 BFGS: 173 13:24:01 -99.034340 6.908953 BFGS: 174 13:24:01 -99.574641 7.021837 BFGS: 175 13:24:01 -100.127708 7.135464 BFGS: 176 13:24:02 -100.695743 7.252500 BFGS: 177 13:24:02 -101.281731 7.373201 BFGS: 178 13:24:02 -101.889396 7.497895 BFGS: 179 13:24:02 -102.523843 7.627044 BFGS: 180 13:24:02 -103.192752 7.761387 BFGS: 181 13:24:02 -103.908542 7.902127 BFGS: 182 13:24:02 -104.686310 8.050679 BFGS: 183 13:24:02 -105.566045 8.203757 BFGS: 184 13:24:02 -106.587138 8.380921 BFGS: 185 13:24:02 -107.829644 8.577866 BFGS: 186 13:24:02 -109.360266 8.792672 BFGS: 187 13:24:02 -111.190673 9.010575 BFGS: 188 13:24:02 -113.029996 9.184757 BFGS: 189 13:24:02 -114.817453 9.304132 BFGS: 190 13:24:02 -116.573865 9.370965 BFGS: 191 13:24:02 -118.321741 9.391485 BFGS: 192 13:24:02 -119.949613 9.363533 BFGS: 193 13:24:02 -121.486822 9.293396 BFGS: 194 13:24:02 -122.960311 9.180313 BFGS: 195 13:24:02 -124.384834 9.020537 BFGS: 196 13:24:02 -125.775917 8.806704 BFGS: 197 13:24:02 -127.141051 8.530650 BFGS: 198 13:24:02 -128.483435 8.183679 BFGS: 199 13:24:02 -129.801112 7.757727 BFGS: 200 13:24:02 -131.088032 7.247253 BFGS: 201 13:24:02 -132.332353 6.645465 BFGS: 202 13:24:02 -133.519502 5.951847 BFGS: 203 13:24:02 -134.633214 5.165948 BFGS: 204 13:24:02 -135.653109 4.335875 BFGS: 205 13:24:03 -136.549000 4.684448 BFGS: 206 13:24:03 -137.239940 4.986475 BFGS: 207 13:24:03 -137.711069 5.271781 BFGS: 208 13:24:03 -138.035775 5.506314 BFGS: 209 13:24:03 -138.346212 5.733201 BFGS: 210 13:24:03 -138.712598 5.923816 BFGS: 211 13:24:03 -139.109796 6.084541 BFGS: 212 13:24:03 -139.590441 6.336880 BFGS: 213 13:24:03 -140.358093 6.855625 BFGS: 214 13:24:03 -141.163244 7.391676 BFGS: 215 13:24:03 -141.958255 7.774338 BFGS: 216 13:24:03 -142.821259 8.184228 BFGS: 217 13:24:03 -143.781501 8.489848 BFGS: 218 13:24:03 -144.865762 8.707166 BFGS: 219 13:24:03 -146.088691 8.847108 BFGS: 220 13:24:03 -147.456623 8.922277 BFGS: 221 13:24:03 -148.969365 8.940891 BFGS: 222 13:24:03 -150.621143 8.907084 BFGS: 223 13:24:03 -152.401739 8.822783 BFGS: 224 13:24:03 -154.297791 8.690350 BFGS: 225 13:24:03 -156.294065 8.740539 BFGS: 226 13:24:03 -158.375757 9.107305 BFGS: 227 13:24:04 -160.526950 9.380691 BFGS: 228 13:24:04 -162.735900 9.560537 BFGS: 229 13:24:04 -164.998197 9.649057 BFGS: 230 13:24:04 -167.318022 9.650892 BFGS: 231 13:24:04 -169.557763 9.521355 BFGS: 232 13:24:05 -171.657418 9.269498 BFGS: 233 13:24:05 -173.598439 8.911064 BFGS: 234 13:24:05 -175.394585 8.468110 BFGS: 235 13:24:05 -177.044598 7.962665 BFGS: 236 13:24:06 -178.567412 7.403343 BFGS: 237 13:24:06 -179.972156 6.809072 BFGS: 238 13:24:06 -181.267169 6.186074 BFGS: 239 13:24:06 -182.447633 5.561466 BFGS: 240 13:24:06 -183.532876 4.931747 BFGS: 241 13:24:07 -184.522098 4.312444 BFGS: 242 13:24:07 -185.423062 3.709348 BFGS: 243 13:24:07 -186.241452 3.144276 BFGS: 244 13:24:07 -186.978383 2.607042 BFGS: 245 13:24:07 -187.638018 2.398308 BFGS: 246 13:24:07 -188.227157 2.315743 BFGS: 247 13:24:07 -188.738426 2.254352 BFGS: 248 13:24:07 -189.188139 2.220239 BFGS: 249 13:24:07 -189.564078 2.187725 BFGS: 250 13:24:07 -189.884877 2.182680 BFGS: 251 13:24:07 -190.136292 2.140585 BFGS: 252 13:24:07 -190.340428 2.126155 BFGS: 253 13:24:08 -190.480876 2.010508 BFGS: 254 13:24:08 -190.581323 1.941365 BFGS: 255 13:24:08 -190.629313 1.681731 BFGS: 256 13:24:08 -190.647401 1.579232 BFGS: 257 13:24:08 -190.653777 1.469277 BFGS: 258 13:24:08 -190.669756 1.208338 BFGS: 259 13:24:08 -190.685782 1.020705 BFGS: 260 13:24:08 -190.704202 0.921254 BFGS: 261 13:24:08 -190.719140 0.953433 BFGS: 262 13:24:08 -190.742441 1.048121 BFGS: 263 13:24:08 -190.784452 1.122535 BFGS: 264 13:24:08 -190.859447 1.061281 BFGS: 265 13:24:08 -190.946740 0.849813 BFGS: 266 13:24:08 -191.000946 0.513803 BFGS: 267 13:24:08 -191.028321 0.449682 BFGS: 268 13:24:08 -191.032926 0.389428 BFGS: 269 13:24:09 -191.043573 0.177791 BFGS: 270 13:24:09 -191.047168 0.106018 BFGS: 271 13:24:09 -191.048230 0.037128 BFGS: 272 13:24:09 -191.048305 0.042608 BFGS: 273 13:24:09 -191.048336 0.043323 BFGS: 274 13:24:09 -191.048380 0.031184 BFGS: 275 13:24:09 -191.048405 0.012212 BFGS: 276 13:24:09 -191.048411 0.001914 BFGS: 277 13:24:09 -191.048411 0.000209 BFGS: 278 13:24:09 -191.048411 0.000033 BFGS: 279 13:24:09 -191.048411 0.000001 BFGS: 280 13:24:09 -191.048411 0.000000 BFGS: 281 13:24:09 -191.048411 0.000000 BFGS: 282 13:24:09 -191.048411 0.000000 Minimization converged after 282 steps. Maximum force component: 9.74360588202647e-09 eV/Angstrom Maximum stress component: 1.8612026986360563e-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 0.00000000e+00 9.57516923e-01] [6.66666667e-01 3.33333333e-01 2.90850256e-01] [3.33333333e-01 6.66666667e-01 6.24183590e-01] [0.00000000e+00 4.23957771e-30 3.59315090e-01] [6.66666667e-01 3.33333333e-01 6.92648423e-01] [3.33333333e-01 6.66666667e-01 2.59817565e-02] [0.00000000e+00 0.00000000e+00 6.65971229e-01] [6.66666667e-01 3.33333333e-01 9.99304562e-01] [3.33333333e-01 6.66666667e-01 3.32637895e-01] [0.00000000e+00 8.47915541e-30 1.00080028e-01] [6.66666667e-01 3.33333333e-01 4.33413361e-01] [3.33333333e-01 6.66666667e-01 7.66746695e-01] [0.00000000e+00 0.00000000e+00 5.23293199e-01] [6.66666667e-01 3.33333333e-01 8.56626532e-01] [3.33333333e-01 6.66666667e-01 1.89959865e-01] [0.00000000e+00 8.47915541e-30 8.10436973e-01] [6.66666667e-01 3.33333333e-01 1.43770306e-01] [3.33333333e-01 6.66666667e-01 4.77103640e-01]] cellpar = Cell([[3.437693752674798, -1.9566239986647925e-16, -6.455879451612868e-16], [-1.7188468763373985, 2.977130120247438, -1.040899497311148e-14], [-4.291328547743304e-15, -8.051549359074017e-14, 14.664617317360744]]) forces = [[-6.00744811e-25 -1.12710178e-23 2.05283978e-09] [-6.00739990e-25 -1.12710178e-23 2.05283978e-09] [-6.00744811e-25 -1.12710178e-23 2.05283978e-09] [-9.55058170e-26 -1.79191547e-24 3.26368919e-10] [-9.55058170e-26 -1.79191547e-24 3.26368919e-10] [-9.54961748e-26 -1.79191547e-24 3.26368919e-10] [-2.85130501e-24 -5.34968441e-23 9.74360588e-09] [-2.85130501e-24 -5.34968441e-23 9.74360588e-09] [-2.85131466e-24 -5.34968441e-23 9.74360588e-09] [ 1.76076254e-24 3.30359340e-23 -6.01697177e-09] [ 1.76076254e-24 3.30359340e-23 -6.01697177e-09] [ 1.76076254e-24 3.30359340e-23 -6.01697177e-09] [ 1.87294176e-24 3.51408260e-23 -6.40034288e-09] [ 1.87294176e-24 3.51408260e-23 -6.40034288e-09] [ 1.87294176e-24 3.51408260e-23 -6.40034288e-09] [-8.61834582e-26 -1.61696069e-24 2.94503688e-10] [-8.61822529e-26 -1.61696069e-24 2.94503688e-10] [-8.61834582e-26 -1.61696069e-24 2.94503688e-10]] stress = [ 1.86120270e-10 1.86120270e-10 -3.61046873e-11 8.71814183e-25 8.21929564e-26 -2.73231386e-25] energy per atom = -10.613800638668712 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0