element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP16_186_a3b_a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7985', '6.535027', '0.093789146', '1.1721019e-05', '0.21874536', '0.46878512', '0.84383827', '0.12502006', '0.37499898', '0.75001134'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3789146e-02] [3.3333333e-01 6.6666667e-01 2.1874536e-01] [3.3333333e-01 6.6666667e-01 4.6878512e-01] [3.3333333e-01 6.6666667e-01 8.4383827e-01] [0.0000000e+00 0.0000000e+00 1.1721019e-05] [3.3333333e-01 6.6666667e-01 1.2502006e-01] [3.3333333e-01 6.6666667e-01 3.7499898e-01] [3.3333333e-01 6.6666667e-01 7.5001134e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 24.8233]] ========================================= Step Time Energy fmax BFGS: 0 12:42:37 -46.483867 3.238138 BFGS: 1 12:42:37 -46.924632 3.204525 BFGS: 2 12:42:37 -47.395759 3.163375 BFGS: 3 12:42:37 -47.860566 3.116861 BFGS: 4 12:42:37 -48.318153 3.064608 BFGS: 5 12:42:37 -48.767782 3.019218 BFGS: 6 12:42:37 -49.212233 2.961167 BFGS: 7 12:42:37 -49.646294 2.892526 BFGS: 8 12:42:37 -50.068871 2.813756 BFGS: 9 12:42:37 -50.478911 2.726883 BFGS: 10 12:42:38 -50.875163 2.631417 BFGS: 11 12:42:38 -51.256298 2.526836 BFGS: 12 12:42:38 -51.620905 2.412593 BFGS: 13 12:42:38 -51.967516 2.288526 BFGS: 14 12:42:38 -52.294522 2.153204 BFGS: 15 12:42:38 -52.600241 2.006402 BFGS: 16 12:42:39 -52.882899 1.847458 BFGS: 17 12:42:39 -53.140731 1.677280 BFGS: 18 12:42:39 -53.371805 1.492222 BFGS: 19 12:42:40 -53.573887 1.292781 BFGS: 20 12:42:40 -53.744816 1.078358 BFGS: 21 12:42:40 -53.882334 0.848331 BFGS: 22 12:42:40 -53.984189 0.602697 BFGS: 23 12:42:40 -54.048017 0.340293 BFGS: 24 12:42:40 -54.071655 0.062885 BFGS: 25 12:42:41 -54.071809 0.042497 BFGS: 26 12:42:41 -54.071867 0.040429 BFGS: 27 12:42:41 -54.073652 0.120350 BFGS: 28 12:42:41 -54.076255 0.231088 BFGS: 29 12:42:41 -54.088816 0.302613 BFGS: 30 12:42:42 -54.111107 0.330263 BFGS: 31 12:42:42 -54.142086 0.350287 BFGS: 32 12:42:42 -54.180690 0.378267 BFGS: 33 12:42:42 -54.226262 0.486905 BFGS: 34 12:42:42 -54.278403 0.594404 BFGS: 35 12:42:42 -54.336895 0.700208 BFGS: 36 12:42:42 -54.401637 0.804212 BFGS: 37 12:42:43 -54.472609 0.906897 BFGS: 38 12:42:43 -54.549807 1.008714 BFGS: 39 12:42:43 -54.633235 1.109891 BFGS: 40 12:42:44 -54.722950 1.210850 BFGS: 41 12:42:44 -54.819026 1.311948 BFGS: 42 12:42:44 -54.921549 1.413493 BFGS: 43 12:42:44 -55.030677 1.518235 BFGS: 44 12:42:44 -55.146634 1.624151 BFGS: 45 12:42:44 -55.269350 1.728615 BFGS: 46 12:42:44 -55.399032 1.834156 BFGS: 47 12:42:44 -55.535857 1.941223 BFGS: 48 12:42:44 -55.680009 2.049974 BFGS: 49 12:42:44 -55.831700 2.160536 BFGS: 50 12:42:44 -55.991169 2.273030 BFGS: 51 12:42:44 -56.158695 2.387577 BFGS: 52 12:42:44 -56.334591 2.504295 BFGS: 53 12:42:44 -56.519276 2.624968 BFGS: 54 12:42:44 -56.713048 2.746149 BFGS: 55 12:42:44 -56.916450 2.869981 BFGS: 56 12:42:44 -57.129998 2.996430 BFGS: 57 12:42:44 -57.354400 3.129419 BFGS: 58 12:42:44 -57.590143 3.260858 BFGS: 59 12:42:44 -57.838222 3.395729 BFGS: 60 12:42:44 -58.099359 3.532406 BFGS: 61 12:42:44 -58.374440 3.671406 BFGS: 62 12:42:44 -58.664387 3.812178 BFGS: 63 12:42:44 -58.970134 3.953965 BFGS: 64 12:42:44 -59.292569 4.097982 BFGS: 65 12:42:44 -59.632646 4.242800 BFGS: 66 12:42:44 -59.990462 4.379176 BFGS: 67 12:42:44 -60.366145 4.518849 BFGS: 68 12:42:44 -60.757168 4.645640 BFGS: 69 12:42:44 -61.161628 4.744189 BFGS: 70 12:42:44 -61.576555 4.836033 BFGS: 71 12:42:45 -61.995804 4.891209 BFGS: 72 12:42:45 -62.410196 4.899311 BFGS: 73 12:42:45 -62.812847 4.860420 BFGS: 74 12:42:45 -63.197051 4.775872 BFGS: 75 12:42:45 -63.557356 4.647945 BFGS: 76 12:42:45 -63.891100 4.483748 BFGS: 77 12:42:45 -64.198835 4.292500 BFGS: 78 12:42:45 -64.483841 4.086363 BFGS: 79 12:42:45 -64.750681 3.877921 BFGS: 80 12:42:45 -65.004162 3.675258 BFGS: 81 12:42:45 -65.249193 3.479351 BFGS: 82 12:42:45 -65.489028 3.291645 BFGS: 83 12:42:45 -65.726578 3.113749 BFGS: 84 12:42:45 -65.963916 2.943910 BFGS: 85 12:42:45 -66.202503 2.781483 BFGS: 86 12:42:45 -66.442901 2.618959 BFGS: 87 12:42:45 -66.685680 2.457991 BFGS: 88 12:42:45 -66.930797 2.303043 BFGS: 89 12:42:45 -67.176647 2.204370 BFGS: 90 12:42:45 -67.423832 2.417916 BFGS: 91 12:42:45 -67.672012 2.638683 BFGS: 92 12:42:45 -67.921210 2.867391 BFGS: 93 12:42:45 -68.171198 3.100512 BFGS: 94 12:42:45 -68.421744 3.341392 BFGS: 95 12:42:45 -68.672929 3.587671 BFGS: 96 12:42:45 -68.924595 3.840622 BFGS: 97 12:42:46 -69.176664 4.099585 BFGS: 98 12:42:46 -69.429079 4.365492 BFGS: 99 12:42:46 -69.681657 4.636262 BFGS: 100 12:42:46 -69.934494 4.912959 BFGS: 101 12:42:46 -70.187571 5.194963 BFGS: 102 12:42:46 -70.441636 5.509854 BFGS: 103 12:42:46 -70.695290 5.871444 BFGS: 104 12:42:47 -70.949775 6.250206 BFGS: 105 12:42:47 -71.204762 6.623427 BFGS: 106 12:42:47 -71.460675 7.017337 BFGS: 107 12:42:47 -71.717655 7.425234 BFGS: 108 12:42:47 -71.975854 7.842249 BFGS: 109 12:42:47 -72.235682 8.274097 BFGS: 110 12:42:47 -72.497532 8.715451 BFGS: 111 12:42:48 -72.762067 9.172464 BFGS: 112 12:42:48 -73.029739 9.633667 BFGS: 113 12:42:48 -73.300894 10.120305 BFGS: 114 12:42:48 -73.576462 10.612183 BFGS: 115 12:42:48 -73.857280 11.124980 BFGS: 116 12:42:48 -74.143820 11.641470 BFGS: 117 12:42:48 -74.437015 12.185604 BFGS: 118 12:42:49 -74.737148 12.723001 BFGS: 119 12:42:49 -75.045271 13.306926 BFGS: 120 12:42:49 -75.361290 13.842628 BFGS: 121 12:42:49 -75.686577 14.492279 BFGS: 122 12:42:49 -76.020253 14.992649 BFGS: 123 12:42:49 -76.367493 15.789522 BFGS: 124 12:42:50 -76.719351 16.937193 BFGS: 125 12:42:50 -77.088636 18.122674 BFGS: 126 12:42:50 -77.463170 19.375889 BFGS: 127 12:42:50 -77.858890 20.657519 BFGS: 128 12:42:50 -78.271147 21.984661 BFGS: 129 12:42:50 -78.710146 23.327523 BFGS: 130 12:42:50 -79.175051 24.694550 BFGS: 131 12:42:50 -79.644174 25.979487 BFGS: 132 12:42:50 -80.122352 27.182945 BFGS: 133 12:42:50 -80.612385 28.291013 BFGS: 134 12:42:50 -81.117292 29.305356 BFGS: 135 12:42:50 -81.638942 30.221834 BFGS: 136 12:42:50 -82.178481 31.050744 BFGS: 137 12:42:51 -82.736587 31.787791 BFGS: 138 12:42:51 -83.313473 32.442616 BFGS: 139 12:42:51 -83.908230 33.020628 BFGS: 140 12:42:51 -84.520733 33.489092 BFGS: 141 12:42:51 -85.148222 33.958665 BFGS: 142 12:42:51 -85.792174 34.372185 BFGS: 143 12:42:51 -86.452233 34.730861 BFGS: 144 12:42:51 -87.127313 35.055398 BFGS: 145 12:42:51 -87.818400 35.338731 BFGS: 146 12:42:51 -88.526339 35.593599 BFGS: 147 12:42:51 -89.254362 35.809076 BFGS: 148 12:42:51 -90.007286 35.991204 BFGS: 149 12:42:51 -90.794895 36.113527 BFGS: 150 12:42:51 -91.631350 36.168083 BFGS: 151 12:42:51 -92.539685 36.104737 BFGS: 152 12:42:51 -93.550300 35.896521 BFGS: 153 12:42:51 -94.705668 35.452568 BFGS: 154 12:42:51 -96.057061 34.724946 BFGS: 155 12:42:51 -97.675382 33.590076 BFGS: 156 12:42:51 -99.654685 31.925334 BFGS: 157 12:42:51 -101.730389 29.927241 BFGS: 158 12:42:51 -103.543219 27.984180 BFGS: 159 12:42:51 -105.167158 26.132552 BFGS: 160 12:42:51 -106.654394 24.400357 BFGS: 161 12:42:51 -108.044618 22.755743 BFGS: 162 12:42:51 -109.362550 21.206465 BFGS: 163 12:42:51 -110.640423 19.695765 BFGS: 164 12:42:51 -111.899055 18.170573 BFGS: 165 12:42:51 -113.138804 16.688767 BFGS: 166 12:42:51 -114.257634 15.252268 BFGS: 167 12:42:51 -115.265684 13.916215 BFGS: 168 12:42:51 -116.179178 12.661940 BFGS: 169 12:42:51 -117.008442 11.430960 BFGS: 170 12:42:51 -117.759885 10.219511 BFGS: 171 12:42:51 -118.438278 9.030373 BFGS: 172 12:42:51 -119.044537 7.802236 BFGS: 173 12:42:51 -119.580465 6.550343 BFGS: 174 12:42:51 -120.046242 5.285627 BFGS: 175 12:42:51 -120.443143 3.977898 BFGS: 176 12:42:51 -120.771856 3.403842 BFGS: 177 12:42:51 -121.031721 3.089233 BFGS: 178 12:42:51 -121.233804 2.677727 BFGS: 179 12:42:51 -121.389532 2.246139 BFGS: 180 12:42:51 -121.559406 1.871674 BFGS: 181 12:42:51 -121.740303 1.689143 BFGS: 182 12:42:51 -121.929987 1.559609 BFGS: 183 12:42:52 -122.116556 1.437285 BFGS: 184 12:42:52 -122.293189 1.492824 BFGS: 185 12:42:52 -122.456105 1.557372 BFGS: 186 12:42:52 -122.604731 1.671822 BFGS: 187 12:42:52 -122.740673 1.729859 BFGS: 188 12:42:52 -122.867593 1.740791 BFGS: 189 12:42:52 -122.989279 1.713993 BFGS: 190 12:42:52 -123.110173 2.009645 BFGS: 191 12:42:52 -123.235784 2.320516 BFGS: 192 12:42:52 -123.373273 2.574760 BFGS: 193 12:42:52 -123.531767 2.726211 BFGS: 194 12:42:52 -123.722690 2.678522 BFGS: 195 12:42:52 -123.934910 2.853280 BFGS: 196 12:42:52 -124.131402 2.899258 BFGS: 197 12:42:52 -124.346999 2.533984 BFGS: 198 12:42:52 -124.569220 1.575182 BFGS: 199 12:42:52 -124.689200 0.641844 BFGS: 200 12:42:52 -124.731236 0.323556 BFGS: 201 12:42:52 -124.742954 0.180393 BFGS: 202 12:42:52 -124.745535 0.080982 BFGS: 203 12:42:52 -124.745887 0.080057 BFGS: 204 12:42:52 -124.745956 0.079437 BFGS: 205 12:42:52 -124.746024 0.073461 BFGS: 206 12:42:52 -124.746155 0.059411 BFGS: 207 12:42:52 -124.746348 0.045806 BFGS: 208 12:42:52 -124.746561 0.038607 BFGS: 209 12:42:52 -124.746685 0.028378 BFGS: 210 12:42:52 -124.746724 0.012455 BFGS: 211 12:42:52 -124.746733 0.006043 BFGS: 212 12:42:52 -124.746736 0.002391 BFGS: 213 12:42:52 -124.746737 0.001270 BFGS: 214 12:42:52 -124.746737 0.000476 BFGS: 215 12:42:52 -124.746738 0.000144 BFGS: 216 12:42:52 -124.746738 0.000035 BFGS: 217 12:42:52 -124.746738 0.000004 BFGS: 218 12:42:52 -124.746738 0.000000 BFGS: 219 12:42:52 -124.746738 0.000000 BFGS: 220 12:42:52 -124.746738 0.000000 BFGS: 221 12:42:52 -124.746738 0.000000 Minimization converged after 221 steps. Maximum force component: 6.963893380544683e-09 eV/Angstrom Maximum stress component: 2.1728961410711863e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0. 0. 0.18703756] [0. 0. 0.68703756] [0.33333333 0.66666667 0.22642518] [0.66666667 0.33333333 0.72642518] [0.33333333 0.66666667 0.50328576] [0.66666667 0.33333333 0.00328576] [0.33333333 0.66666667 0.95442599] [0.66666667 0.33333333 0.45442599] [0. 0. 0.90981649] [0. 0. 0.40981649] [0.33333333 0.66666667 0.08854822] [0.66666667 0.33333333 0.58854822] [0.33333333 0.66666667 0.362392 ] [0.66666667 0.33333333 0.862392 ] [0.33333333 0.66666667 0.6432688 ] [0.66666667 0.33333333 0.1432688 ]] cellpar = Cell([[3.422826857753327, -8.563721098165985e-17, 1.0697235111773762e-15], [-1.7114134288766636, 2.9642550115700517, 7.454416662419996e-15], [5.04443739164751e-15, 4.8632991304963536e-14, 15.599032294448527]]) forces = [[ 8.85598926e-25 8.53769368e-24 2.73846931e-09] [ 8.85526923e-25 8.53773110e-24 2.73846931e-09] [-3.77058896e-25 -3.63519527e-24 -1.16598878e-09] [-3.77059121e-25 -3.63519488e-24 -1.16598878e-09] [ 1.47105673e-25 1.41825374e-24 4.54903895e-10] [ 1.47107473e-25 1.41825062e-24 4.54903895e-10] [-1.58277196e-24 -1.52589033e-23 -4.89430934e-09] [-1.58263516e-24 -1.52589906e-23 -4.89430934e-09] [-1.47418982e-25 -1.42119690e-24 -4.55844916e-10] [-1.47404581e-25 -1.42117196e-24 -4.55844916e-10] [ 2.25199381e-24 2.17112805e-23 6.96389338e-09] [ 2.25199471e-24 2.17112790e-23 6.96389338e-09] [ 4.55293514e-26 4.38957615e-25 1.40795658e-10] [ 4.55307015e-26 4.38957615e-25 1.40795658e-10] [-1.22301957e-24 -1.17908415e-23 -3.78191649e-09] [-1.22298537e-24 -1.17908695e-23 -3.78191649e-09]] stress = [ 5.51839749e-11 5.51839749e-11 -2.17289614e-10 4.13593627e-25 5.00632525e-26 2.68940890e-26] energy per atom = -7.796671094458916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0