element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_186_2a3b_2a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978', '8.1706251', '0.17501763', '0.47490234', '0.1000502', '0.39994163', '0.075100379', '0.77499329', '0.37496795', '2.7352395e-05', '0.7000074', '0.29999183'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7501763e-01] [0.0000000e+00 0.0000000e+00 4.7490234e-01] [3.3333333e-01 6.6666667e-01 7.5100379e-02] [3.3333333e-01 6.6666667e-01 7.7499329e-01] [3.3333333e-01 6.6666667e-01 3.7496795e-01] [0.0000000e+00 0.0000000e+00 1.0005020e-01] [0.0000000e+00 0.0000000e+00 3.9994163e-01] [3.3333333e-01 6.6666667e-01 2.7352395e-05] [3.3333333e-01 6.6666667e-01 7.0000740e-01] [3.3333333e-01 6.6666667e-01 2.9999183e-01]] spacegroup = 186 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 31.0304]] ========================================= Step Time Energy fmax BFGS: 0 12:45:39 -58.120620 3.228073 BFGS: 1 12:45:40 -58.561133 3.201929 BFGS: 2 12:45:41 -59.034545 3.170463 BFGS: 3 12:45:41 -59.503063 3.135567 BFGS: 4 12:45:41 -59.966134 3.097046 BFGS: 5 12:45:41 -60.423177 3.054701 BFGS: 6 12:45:41 -60.873585 3.008322 BFGS: 7 12:45:42 -61.319896 2.978787 BFGS: 8 12:45:42 -61.759055 2.926409 BFGS: 9 12:45:43 -62.189589 2.867216 BFGS: 10 12:45:43 -62.610786 2.802980 BFGS: 11 12:45:44 -63.021890 2.733477 BFGS: 12 12:45:44 -63.422104 2.658462 BFGS: 13 12:45:44 -63.810587 2.577677 BFGS: 14 12:45:45 -64.186457 2.490846 BFGS: 15 12:45:45 -64.548786 2.397678 BFGS: 16 12:45:45 -64.896623 2.298201 BFGS: 17 12:45:46 -65.228933 2.191440 BFGS: 18 12:45:46 -65.544643 2.077389 BFGS: 19 12:45:46 -65.842632 1.955704 BFGS: 20 12:45:46 -66.121729 1.826025 BFGS: 21 12:45:47 -66.380784 1.689253 BFGS: 22 12:45:47 -66.618575 1.542649 BFGS: 23 12:45:47 -66.833623 1.386799 BFGS: 24 12:45:48 -67.024544 1.221386 BFGS: 25 12:45:48 -67.189892 1.046034 BFGS: 26 12:45:49 -67.328162 0.860362 BFGS: 27 12:45:49 -67.437859 0.664582 BFGS: 28 12:45:50 -67.517402 0.457290 BFGS: 29 12:45:50 -67.565149 0.238981 BFGS: 30 12:45:50 -67.579705 0.026622 BFGS: 31 12:45:50 -67.579772 0.028273 BFGS: 32 12:45:51 -67.579802 0.031679 BFGS: 33 12:45:51 -67.580149 0.062286 BFGS: 34 12:45:51 -67.581221 0.136647 BFGS: 35 12:45:51 -67.584399 0.303108 BFGS: 36 12:45:52 -67.593561 0.429603 BFGS: 37 12:45:52 -67.609464 0.522769 BFGS: 38 12:45:53 -67.631772 0.603526 BFGS: 39 12:45:53 -67.660144 0.676538 BFGS: 40 12:45:54 -67.694420 0.746958 BFGS: 41 12:45:54 -67.734547 0.816377 BFGS: 42 12:45:54 -67.780516 0.885760 BFGS: 43 12:45:55 -67.832326 0.955636 BFGS: 44 12:45:55 -67.889984 1.026323 BFGS: 45 12:45:55 -67.953507 1.098054 BFGS: 46 12:45:55 -68.022933 1.172586 BFGS: 47 12:45:55 -68.098284 1.246168 BFGS: 48 12:45:55 -68.179651 1.323362 BFGS: 49 12:45:55 -68.267172 1.400226 BFGS: 50 12:45:56 -68.360848 1.478247 BFGS: 51 12:45:56 -68.460895 1.559759 BFGS: 52 12:45:56 -68.567380 1.641173 BFGS: 53 12:45:57 -68.680459 1.724008 BFGS: 54 12:45:57 -68.800367 1.810340 BFGS: 55 12:45:57 -68.927267 1.896424 BFGS: 56 12:45:58 -69.061496 1.984815 BFGS: 57 12:45:58 -69.203364 2.075395 BFGS: 58 12:45:59 -69.353245 2.168231 BFGS: 59 12:45:59 -69.511577 2.263440 BFGS: 60 12:46:00 -69.678870 2.361153 BFGS: 61 12:46:00 -69.855724 2.461509 BFGS: 62 12:46:00 -70.042839 2.564650 BFGS: 63 12:46:00 -70.241171 2.673765 BFGS: 64 12:46:00 -70.451535 2.782137 BFGS: 65 12:46:00 -70.675174 2.894489 BFGS: 66 12:46:00 -70.913408 3.010554 BFGS: 67 12:46:00 -71.167779 3.129300 BFGS: 68 12:46:00 -71.440114 3.251429 BFGS: 69 12:46:01 -71.732564 3.376634 BFGS: 70 12:46:01 -72.047536 3.503242 BFGS: 71 12:46:01 -72.387829 3.631586 BFGS: 72 12:46:01 -72.756421 3.758526 BFGS: 73 12:46:01 -73.156533 3.882139 BFGS: 74 12:46:01 -73.591507 4.006996 BFGS: 75 12:46:01 -74.064227 4.109580 BFGS: 76 12:46:01 -74.579032 4.203559 BFGS: 77 12:46:02 -75.138296 4.256397 BFGS: 78 12:46:02 -75.751346 4.268049 BFGS: 79 12:46:02 -76.443475 4.224886 BFGS: 80 12:46:02 -77.262603 4.121043 BFGS: 81 12:46:02 -78.167909 3.972631 BFGS: 82 12:46:02 -78.904225 3.975190 BFGS: 83 12:46:02 -79.520902 4.163417 BFGS: 84 12:46:03 -80.052837 4.303266 BFGS: 85 12:46:03 -80.534894 4.413954 BFGS: 86 12:46:03 -80.989285 4.504876 BFGS: 87 12:46:03 -81.429152 4.580892 BFGS: 88 12:46:03 -81.862175 4.645080 BFGS: 89 12:46:03 -82.292522 4.701484 BFGS: 90 12:46:03 -82.722872 4.747680 BFGS: 91 12:46:03 -83.154672 4.786685 BFGS: 92 12:46:04 -83.589227 4.819143 BFGS: 93 12:46:04 -84.027264 4.845435 BFGS: 94 12:46:04 -84.469320 4.909299 BFGS: 95 12:46:04 -84.915804 5.155011 BFGS: 96 12:46:04 -85.367388 5.403749 BFGS: 97 12:46:04 -85.824761 5.655887 BFGS: 98 12:46:05 -86.289074 5.921980 BFGS: 99 12:46:05 -86.759060 6.176640 BFGS: 100 12:46:05 -87.237431 6.440130 BFGS: 101 12:46:05 -87.724987 6.707213 BFGS: 102 12:46:05 -88.222982 6.978329 BFGS: 103 12:46:05 -88.730786 7.252807 BFGS: 104 12:46:05 -89.249436 7.531044 BFGS: 105 12:46:05 -89.781585 7.811155 BFGS: 106 12:46:05 -90.327957 8.093818 BFGS: 107 12:46:06 -90.889216 8.377628 BFGS: 108 12:46:06 -91.465970 8.664992 BFGS: 109 12:46:06 -92.058335 8.948637 BFGS: 110 12:46:06 -92.666525 9.231726 BFGS: 111 12:46:06 -93.290636 9.512440 BFGS: 112 12:46:06 -93.931283 9.788124 BFGS: 113 12:46:06 -94.583902 10.061417 BFGS: 114 12:46:07 -95.249911 10.314671 BFGS: 115 12:46:07 -95.927272 10.568661 BFGS: 116 12:46:07 -96.613718 10.790333 BFGS: 117 12:46:07 -97.306412 11.015048 BFGS: 118 12:46:07 -97.988308 11.179607 BFGS: 119 12:46:07 -98.645671 11.353178 BFGS: 120 12:46:07 -99.283129 11.462494 BFGS: 121 12:46:07 -99.901875 11.679993 BFGS: 122 12:46:08 -100.508745 11.906798 BFGS: 123 12:46:08 -101.102417 12.017981 BFGS: 124 12:46:08 -101.693169 12.217799 BFGS: 125 12:46:08 -102.272713 12.190625 BFGS: 126 12:46:08 -102.857909 12.401087 BFGS: 127 12:46:08 -103.432504 12.267606 BFGS: 128 12:46:08 -104.015220 12.408856 BFGS: 129 12:46:08 -104.593026 12.301305 BFGS: 130 12:46:08 -105.177065 12.320165 BFGS: 131 12:46:08 -105.762028 12.239525 BFGS: 132 12:46:08 -106.350378 12.197732 BFGS: 133 12:46:08 -106.940580 12.118600 BFGS: 134 12:46:09 -107.533297 12.054651 BFGS: 135 12:46:09 -108.128135 11.977505 BFGS: 136 12:46:09 -108.724208 11.904251 BFGS: 137 12:46:09 -109.325284 11.829075 BFGS: 138 12:46:09 -109.935345 11.756700 BFGS: 139 12:46:09 -110.557969 11.683991 BFGS: 140 12:46:09 -111.198980 11.628284 BFGS: 141 12:46:09 -111.857561 11.547616 BFGS: 142 12:46:10 -112.537290 11.493686 BFGS: 143 12:46:10 -113.235357 11.413888 BFGS: 144 12:46:10 -113.918019 11.312708 BFGS: 145 12:46:10 -114.585382 11.221813 BFGS: 146 12:46:10 -115.244983 11.134799 BFGS: 147 12:46:10 -115.912032 11.240998 BFGS: 148 12:46:10 -116.565963 11.334747 BFGS: 149 12:46:10 -117.189501 11.406133 BFGS: 150 12:46:10 -117.819101 11.467240 BFGS: 151 12:46:10 -118.482385 11.501234 BFGS: 152 12:46:10 -119.186776 11.516221 BFGS: 153 12:46:10 -119.929956 11.511367 BFGS: 154 12:46:10 -120.707549 11.489408 BFGS: 155 12:46:11 -121.514775 11.449082 BFGS: 156 12:46:11 -122.349123 11.391151 BFGS: 157 12:46:11 -123.208346 11.313763 BFGS: 158 12:46:11 -124.091313 11.226427 BFGS: 159 12:46:11 -124.993862 11.112223 BFGS: 160 12:46:11 -125.919127 10.983921 BFGS: 161 12:46:11 -126.865666 10.844098 BFGS: 162 12:46:11 -127.832937 10.698649 BFGS: 163 12:46:11 -128.814007 10.558869 BFGS: 164 12:46:11 -129.821847 10.419681 BFGS: 165 12:46:11 -130.840394 10.282782 BFGS: 166 12:46:12 -131.892455 10.139526 BFGS: 167 12:46:12 -132.992951 10.000388 BFGS: 168 12:46:12 -134.147827 9.853612 BFGS: 169 12:46:12 -135.357579 9.703695 BFGS: 170 12:46:12 -136.619287 9.551752 BFGS: 171 12:46:12 -137.929568 9.399639 BFGS: 172 12:46:12 -139.284227 9.250776 BFGS: 173 12:46:12 -140.673558 9.104125 BFGS: 174 12:46:12 -142.090578 8.962908 BFGS: 175 12:46:12 -143.527893 8.831061 BFGS: 176 12:46:12 -144.978463 8.704810 BFGS: 177 12:46:12 -146.433301 8.590992 BFGS: 178 12:46:13 -147.883566 8.537338 BFGS: 179 12:46:13 -149.319994 8.512498 BFGS: 180 12:46:13 -150.736264 8.487666 BFGS: 181 12:46:13 -152.123413 8.461836 BFGS: 182 12:46:13 -153.480796 8.435435 BFGS: 183 12:46:13 -154.809360 8.407223 BFGS: 184 12:46:13 -156.111223 8.376615 BFGS: 185 12:46:13 -157.388324 8.567110 BFGS: 186 12:46:13 -158.642846 8.795359 BFGS: 187 12:46:13 -159.876325 9.028717 BFGS: 188 12:46:14 -161.090168 9.260472 BFGS: 189 12:46:14 -162.285321 9.483235 BFGS: 190 12:46:14 -163.462344 9.691228 BFGS: 191 12:46:14 -164.621339 9.876539 BFGS: 192 12:46:14 -165.762916 10.019402 BFGS: 193 12:46:14 -166.885408 10.134976 BFGS: 194 12:46:14 -167.988389 10.208972 BFGS: 195 12:46:14 -169.070862 10.228291 BFGS: 196 12:46:14 -170.131395 10.187124 BFGS: 197 12:46:14 -171.168087 10.065665 BFGS: 198 12:46:15 -172.179060 9.871207 BFGS: 199 12:46:15 -173.161264 9.582379 BFGS: 200 12:46:15 -174.112179 9.191471 BFGS: 201 12:46:15 -175.029192 8.677628 BFGS: 202 12:46:15 -175.908526 8.054814 BFGS: 203 12:46:15 -176.744522 7.289045 BFGS: 204 12:46:15 -177.531682 6.358201 BFGS: 205 12:46:15 -178.265937 5.227925 BFGS: 206 12:46:15 -178.826441 4.118102 BFGS: 207 12:46:15 -179.260192 3.518599 BFGS: 208 12:46:15 -179.618924 3.249393 BFGS: 209 12:46:16 -179.936748 3.026254 BFGS: 210 12:46:16 -180.236415 2.844981 BFGS: 211 12:46:16 -180.533406 2.700696 BFGS: 212 12:46:16 -180.837570 2.587789 BFGS: 213 12:46:16 -181.155238 2.502690 BFGS: 214 12:46:16 -181.489597 2.539967 BFGS: 215 12:46:17 -181.841462 2.572749 BFGS: 216 12:46:17 -182.210801 2.596951 BFGS: 217 12:46:17 -182.596723 2.637807 BFGS: 218 12:46:17 -182.998218 2.818565 BFGS: 219 12:46:17 -183.414779 2.991149 BFGS: 220 12:46:18 -183.846166 3.108090 BFGS: 221 12:46:18 -184.294487 3.156664 BFGS: 222 12:46:18 -184.763620 3.142465 BFGS: 223 12:46:18 -185.256971 3.234851 BFGS: 224 12:46:19 -185.705464 3.302775 BFGS: 225 12:46:19 -186.138678 3.501944 BFGS: 226 12:46:19 -186.581968 3.799770 BFGS: 227 12:46:20 -187.045597 4.047329 BFGS: 228 12:46:20 -187.530222 4.241994 BFGS: 229 12:46:20 -188.031711 4.386965 BFGS: 230 12:46:21 -188.545005 4.487744 BFGS: 231 12:46:21 -189.066009 4.544151 BFGS: 232 12:46:21 -189.591439 4.556578 BFGS: 233 12:46:21 -190.119223 4.522206 BFGS: 234 12:46:22 -190.647321 4.437034 BFGS: 235 12:46:22 -191.173320 4.296772 BFGS: 236 12:46:22 -191.694945 4.086996 BFGS: 237 12:46:22 -192.208285 3.792865 BFGS: 238 12:46:22 -192.707786 3.389160 BFGS: 239 12:46:22 -193.187094 2.855054 BFGS: 240 12:46:22 -193.536958 3.174162 BFGS: 241 12:46:22 -193.785374 3.192373 BFGS: 242 12:46:23 -193.993774 3.029012 BFGS: 243 12:46:23 -194.187544 2.780095 BFGS: 244 12:46:23 -194.376532 2.494304 BFGS: 245 12:46:23 -194.563645 2.180112 BFGS: 246 12:46:23 -194.748727 1.978335 BFGS: 247 12:46:23 -194.932383 1.789553 BFGS: 248 12:46:24 -195.123900 1.934496 BFGS: 249 12:46:24 -195.309122 1.931556 BFGS: 250 12:46:24 -195.489118 1.758715 BFGS: 251 12:46:24 -195.675158 1.446572 BFGS: 252 12:46:24 -195.864057 1.609211 BFGS: 253 12:46:24 -196.043186 1.727734 BFGS: 254 12:46:24 -196.181464 1.604684 BFGS: 255 12:46:24 -196.271686 1.487845 BFGS: 256 12:46:24 -196.346799 1.331908 BFGS: 257 12:46:25 -196.459161 1.523499 BFGS: 258 12:46:25 -196.585168 1.661315 BFGS: 259 12:46:25 -196.731798 1.676110 BFGS: 260 12:46:25 -196.857645 1.586709 BFGS: 261 12:46:25 -196.972062 1.540929 BFGS: 262 12:46:25 -197.082046 1.657769 BFGS: 263 12:46:25 -197.190542 1.703936 BFGS: 264 12:46:25 -197.300703 1.823888 BFGS: 265 12:46:26 -197.418787 2.048641 BFGS: 266 12:46:26 -197.557583 2.249834 BFGS: 267 12:46:26 -197.731760 2.365881 BFGS: 268 12:46:26 -197.922615 2.374778 BFGS: 269 12:46:26 -198.099428 2.848517 BFGS: 270 12:46:26 -198.248959 3.353557 BFGS: 271 12:46:26 -198.413832 3.675404 BFGS: 272 12:46:26 -198.582024 3.818120 BFGS: 273 12:46:26 -198.752264 3.830337 BFGS: 274 12:46:26 -198.914417 3.743675 BFGS: 275 12:46:26 -199.060307 3.576222 BFGS: 276 12:46:26 -199.177833 3.334033 BFGS: 277 12:46:26 -199.260267 2.985917 BFGS: 278 12:46:26 -199.292010 2.789852 BFGS: 279 12:46:26 -199.310932 2.633547 BFGS: 280 12:46:26 -199.319989 2.604298 BFGS: 281 12:46:27 -199.326508 2.646259 BFGS: 282 12:46:27 -199.330213 2.696093 BFGS: 283 12:46:27 -199.331796 2.713241 BFGS: 284 12:46:27 -199.332502 2.719644 BFGS: 285 12:46:27 -199.332673 2.713825 BFGS: 286 12:46:27 -199.333160 2.681188 BFGS: 287 12:46:27 -199.333502 2.655865 BFGS: 288 12:46:27 -199.334620 2.618518 BFGS: 289 12:46:27 -199.336484 2.674313 BFGS: 290 12:46:27 -199.340886 2.777769 BFGS: 291 12:46:27 -199.350052 2.931577 BFGS: 292 12:46:27 -199.371467 3.167297 BFGS: 293 12:46:27 -199.421801 3.506048 BFGS: 294 12:46:27 -199.544979 3.975596 BFGS: 295 12:46:27 -199.837955 4.510919 BFGS: 296 12:46:27 -200.242165 4.605152 BFGS: 297 12:46:28 -200.761509 4.252796 BFGS: 298 12:46:28 -201.355783 3.395250 BFGS: 299 12:46:28 -201.816086 2.119705 BFGS: 300 12:46:28 -202.074453 1.183517 BFGS: 301 12:46:28 -202.135022 0.842471 BFGS: 302 12:46:28 -202.152857 0.667441 BFGS: 303 12:46:28 -202.162045 0.501664 BFGS: 304 12:46:28 -202.165678 0.518511 BFGS: 305 12:46:28 -202.167361 0.475237 BFGS: 306 12:46:28 -202.168065 0.492762 BFGS: 307 12:46:28 -202.169587 0.545404 BFGS: 308 12:46:28 -202.170474 0.545837 BFGS: 309 12:46:28 -202.174250 0.524225 BFGS: 310 12:46:28 -202.183093 0.526037 BFGS: 311 12:46:28 -202.195327 0.455731 BFGS: 312 12:46:28 -202.204725 0.227844 BFGS: 313 12:46:28 -202.207404 0.046760 BFGS: 314 12:46:28 -202.207664 0.010396 BFGS: 315 12:46:28 -202.207675 0.002352 BFGS: 316 12:46:28 -202.207675 0.000601 BFGS: 317 12:46:28 -202.207675 0.000212 BFGS: 318 12:46:29 -202.207675 0.000076 BFGS: 319 12:46:29 -202.207675 0.000012 BFGS: 320 12:46:29 -202.207675 0.000003 BFGS: 321 12:46:29 -202.207675 0.000000 BFGS: 322 12:46:29 -202.207675 0.000000 BFGS: 323 12:46:29 -202.207675 0.000000 BFGS: 324 12:46:29 -202.207675 0.000000 Minimization converged after 324 steps. Maximum force component: 4.62183724321899e-09 eV/Angstrom Maximum stress component: 9.90074663012561e-11 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 = [[4.26519215e-30 8.58849253e-30 1.82237419e-01] [1.18091772e-29 2.36183545e-29 6.82237419e-01] [2.38507874e-29 4.72367089e-29 4.31947299e-01] [1.64796864e-29 3.43539701e-29 9.31947299e-01] [3.33333333e-01 6.66666667e-01 1.36175870e-01] [6.66666667e-01 3.33333333e-01 6.36175870e-01] [3.33333333e-01 6.66666667e-01 8.65696007e-01] [6.66666667e-01 3.33333333e-01 3.65696007e-01] [3.33333333e-01 6.66666667e-01 4.00231379e-01] [6.66666667e-01 3.33333333e-01 9.00231379e-01] [2.56024211e-32 0.00000000e+00 5.83188568e-02] [9.98308991e-30 1.71769851e-29 5.58318857e-01] [1.31980123e-30 3.22068470e-30 3.09304670e-01] [1.88592424e-29 3.86482164e-29 8.09304670e-01] [3.33333333e-01 6.66666667e-01 9.95007002e-01] [6.66666667e-01 3.33333333e-01 4.95007002e-01] [3.33333333e-01 6.66666667e-01 7.26901755e-01] [6.66666667e-01 3.33333333e-01 2.26901755e-01] [3.33333333e-01 6.66666667e-01 2.69179632e-01] [6.66666667e-01 3.33333333e-01 7.69179632e-01]] cellpar = Cell([[3.393929665565136, -4.109301586910988e-17, 6.726412962046072e-16], [-1.696964832782568, 2.939229309037015, 9.508037676416565e-15], [4.476269013521853e-15, 8.084365446096574e-14, 16.79024244297747]]) forces = [[ 2.72911963e-25 4.92915953e-24 1.02373154e-09] [ 2.72911963e-25 4.92915953e-24 1.02373154e-09] [ 1.23225056e-24 2.22537217e-23 4.62183724e-09] [ 1.23204529e-24 2.22538392e-23 4.62183724e-09] [ 3.52579489e-26 6.36937350e-25 1.32284130e-10] [ 3.52668734e-26 6.36937350e-25 1.32284130e-10] [-5.31164239e-25 -9.59412305e-24 -1.99258251e-09] [-5.31264193e-25 -9.59404885e-24 -1.99258251e-09] [ 4.14370086e-25 7.48269920e-24 1.55406549e-09] [ 4.14284412e-25 7.48274867e-24 1.55406549e-09] [-6.65797945e-25 -1.20245598e-23 -2.49735527e-09] [-6.65793483e-25 -1.20245660e-23 -2.49735527e-09] [-6.92178657e-25 -1.25012213e-23 -2.59635140e-09] [-6.92178657e-25 -1.25012213e-23 -2.59635140e-09] [-2.49156679e-25 -4.49984728e-24 -9.34563155e-10] [-2.49157571e-25 -4.49984573e-24 -9.34563155e-10] [ 6.67904224e-26 1.20626839e-24 2.50527254e-10] [ 6.67914264e-26 1.20626665e-24 2.50527254e-10] [ 1.16895511e-25 2.11093344e-24 4.38415166e-10] [ 1.16874093e-25 2.11094581e-24 4.38415166e-10]] stress = [ 8.17489019e-12 8.17489019e-12 -9.90074663e-11 4.10170485e-25 -1.86811359e-25 -1.30245531e-26] energy per atom = -10.11038375819931 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0