element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7985', '13.078715', '0.10935711', '0.29685812', '0.48432723', '0.062525927', '0.25001392', '0.43749509', '0.046891375', '0.67185625', '0.23435609', '0.85935969', '0.42185691', '1.5212741e-05', '0.62501158', '0.18750278', '0.81252219', '0.37501053'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935711e-01] [0.0000000e+00 0.0000000e+00 2.9685812e-01] [0.0000000e+00 0.0000000e+00 4.8432723e-01] [3.3333333e-01 6.6666667e-01 4.6891375e-02] [3.3333333e-01 6.6666667e-01 6.7185625e-01] [3.3333333e-01 6.6666667e-01 2.3435609e-01] [3.3333333e-01 6.6666667e-01 8.5935969e-01] [3.3333333e-01 6.6666667e-01 4.2185691e-01] [0.0000000e+00 0.0000000e+00 6.2525927e-02] [0.0000000e+00 0.0000000e+00 2.5001392e-01] [0.0000000e+00 0.0000000e+00 4.3749509e-01] [3.3333333e-01 6.6666667e-01 1.5212741e-05] [3.3333333e-01 6.6666667e-01 6.2501158e-01] [3.3333333e-01 6.6666667e-01 1.8750278e-01] [3.3333333e-01 6.6666667e-01 8.1252219e-01] [3.3333333e-01 6.6666667e-01 3.7501053e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 49.6795]] ========================================= Step Time Energy fmax BFGS: 0 15:34:23 -92.879527 3.2225 BFGS: 1 15:34:23 -93.321580 3.2072 BFGS: 2 15:34:23 -93.799132 3.1892 BFGS: 3 15:34:23 -94.273831 3.1699 BFGS: 4 15:34:23 -94.745488 3.1491 BFGS: 5 15:34:23 -95.213902 3.1269 BFGS: 6 15:34:23 -95.678863 3.1033 BFGS: 7 15:34:23 -96.140156 3.0780 BFGS: 8 15:34:23 -96.597552 3.0513 BFGS: 9 15:34:23 -97.050819 3.0229 BFGS: 10 15:34:23 -97.500351 3.0006 BFGS: 11 15:34:23 -97.948886 2.9840 BFGS: 12 15:34:23 -98.392184 2.9507 BFGS: 13 15:34:23 -98.830444 2.9170 BFGS: 14 15:34:23 -99.263266 2.8801 BFGS: 15 15:34:23 -99.690407 2.8413 BFGS: 16 15:34:23 -100.111579 2.8004 BFGS: 17 15:34:23 -100.526482 2.7575 BFGS: 18 15:34:23 -100.934808 2.7124 BFGS: 19 15:34:23 -101.336236 2.6651 BFGS: 20 15:34:23 -101.730433 2.6156 BFGS: 21 15:34:23 -102.117058 2.5637 BFGS: 22 15:34:23 -102.495758 2.5095 BFGS: 23 15:34:24 -102.866168 2.4527 BFGS: 24 15:34:24 -103.227914 2.3934 BFGS: 25 15:34:24 -103.580619 2.3317 BFGS: 26 15:34:24 -103.923879 2.2671 BFGS: 27 15:34:24 -104.257278 2.1997 BFGS: 28 15:34:24 -104.580391 2.1294 BFGS: 29 15:34:24 -104.892781 2.0561 BFGS: 30 15:34:24 -105.193998 1.9798 BFGS: 31 15:34:24 -105.483577 1.9003 BFGS: 32 15:34:24 -105.761041 1.8176 BFGS: 33 15:34:24 -106.025915 1.7323 BFGS: 34 15:34:24 -106.277782 1.6429 BFGS: 35 15:34:24 -106.516004 1.5498 BFGS: 36 15:34:24 -106.740046 1.4531 BFGS: 37 15:34:24 -106.949355 1.3526 BFGS: 38 15:34:24 -107.143358 1.2482 BFGS: 39 15:34:24 -107.321467 1.1398 BFGS: 40 15:34:24 -107.483074 1.0273 BFGS: 41 15:34:24 -107.627555 0.9105 BFGS: 42 15:34:25 -107.754266 0.7894 BFGS: 43 15:34:25 -107.862622 0.6643 BFGS: 44 15:34:25 -107.951905 0.5342 BFGS: 45 15:34:25 -108.021372 0.3991 BFGS: 46 15:34:25 -108.070305 0.2592 BFGS: 47 15:34:25 -108.097967 0.1142 BFGS: 48 15:34:25 -108.104300 0.0050 BFGS: 49 15:34:25 -108.104311 0.0049 BFGS: 50 15:34:25 -108.104318 0.0047 BFGS: 51 15:34:25 -108.104347 0.0064 BFGS: 52 15:34:25 -108.104373 0.0070 BFGS: 53 15:34:25 -108.104391 0.0057 BFGS: 54 15:34:25 -108.104398 0.0059 BFGS: 55 15:34:26 -108.104404 0.0054 BFGS: 56 15:34:26 -108.104415 0.0049 BFGS: 57 15:34:26 -108.104429 0.0060 BFGS: 58 15:34:26 -108.104443 0.0052 BFGS: 59 15:34:26 -108.104451 0.0048 BFGS: 60 15:34:26 -108.104457 0.0069 BFGS: 61 15:34:26 -108.104465 0.0091 BFGS: 62 15:34:26 -108.104476 0.0112 BFGS: 63 15:34:26 -108.104490 0.0120 BFGS: 64 15:34:26 -108.104500 0.0115 BFGS: 65 15:34:26 -108.104510 0.0106 BFGS: 66 15:34:26 -108.104533 0.0126 BFGS: 67 15:34:26 -108.104647 0.0327 BFGS: 68 15:34:26 -108.105012 0.0812 BFGS: 69 15:34:26 -108.105843 0.1299 BFGS: 70 15:34:27 -108.107694 0.1770 BFGS: 71 15:34:27 -108.111156 0.2220 BFGS: 72 15:34:27 -108.116584 0.2662 BFGS: 73 15:34:27 -108.124419 0.3090 BFGS: 74 15:34:27 -108.135060 0.3505 BFGS: 75 15:34:27 -108.148941 0.3909 BFGS: 76 15:34:27 -108.166500 0.4298 BFGS: 77 15:34:27 -108.188186 0.4674 BFGS: 78 15:34:27 -108.214466 0.5036 BFGS: 79 15:34:27 -108.245841 0.5383 BFGS: 80 15:34:27 -108.282864 0.5715 BFGS: 81 15:34:27 -108.326053 0.6031 BFGS: 82 15:34:27 -108.376415 0.6323 BFGS: 83 15:34:27 -108.434645 0.6612 BFGS: 84 15:34:27 -108.501479 0.6882 BFGS: 85 15:34:28 -108.578027 0.7137 BFGS: 86 15:34:28 -108.665593 0.7740 BFGS: 87 15:34:28 -108.765707 0.8625 BFGS: 88 15:34:28 -108.880195 0.9578 BFGS: 89 15:34:28 -109.011274 1.0621 BFGS: 90 15:34:28 -109.161558 1.1724 BFGS: 91 15:34:28 -109.334448 1.2900 BFGS: 92 15:34:28 -109.532575 1.4159 BFGS: 93 15:34:28 -109.761280 1.5481 BFGS: 94 15:34:28 -110.023872 1.6861 BFGS: 95 15:34:28 -110.328016 1.8293 BFGS: 96 15:34:29 -110.681256 1.9746 BFGS: 97 15:34:29 -111.094197 2.2873 BFGS: 98 15:34:29 -111.581547 2.7170 BFGS: 99 15:34:29 -112.165283 3.1889 BFGS: 100 15:34:29 -112.880381 3.6711 BFGS: 101 15:34:29 -113.671035 4.0491 BFGS: 102 15:34:29 -114.534504 4.2577 BFGS: 103 15:34:29 -115.474310 4.1874 BFGS: 104 15:34:30 -116.260043 3.3227 BFGS: 105 15:34:30 -116.746564 3.5832 BFGS: 106 15:34:30 -117.088248 3.7302 BFGS: 107 15:34:30 -117.378119 3.8390 BFGS: 108 15:34:30 -117.649281 3.9321 BFGS: 109 15:34:30 -117.912734 4.0175 BFGS: 110 15:34:30 -118.176447 4.0998 BFGS: 111 15:34:30 -118.442095 4.1810 BFGS: 112 15:34:30 -118.710939 4.2628 BFGS: 113 15:34:30 -118.984688 4.3470 BFGS: 114 15:34:30 -119.265773 4.4356 BFGS: 115 15:34:31 -119.557484 4.5309 BFGS: 116 15:34:31 -119.864193 4.6357 BFGS: 117 15:34:31 -120.190292 4.7527 BFGS: 118 15:34:31 -120.544133 4.8861 BFGS: 119 15:34:31 -120.933062 5.0392 BFGS: 120 15:34:31 -121.366040 5.2139 BFGS: 121 15:34:31 -121.849518 5.4073 BFGS: 122 15:34:31 -122.380894 5.6112 BFGS: 123 15:34:31 -122.955106 5.8006 BFGS: 124 15:34:32 -123.548273 5.9480 BFGS: 125 15:34:32 -124.140405 6.0381 BFGS: 126 15:34:32 -124.733364 6.0716 BFGS: 127 15:34:32 -125.325560 6.0566 BFGS: 128 15:34:32 -125.919462 6.4100 BFGS: 129 15:34:32 -126.529795 7.0358 BFGS: 130 15:34:32 -127.175711 7.7586 BFGS: 131 15:34:33 -127.883143 8.5553 BFGS: 132 15:34:33 -128.667767 9.4652 BFGS: 133 15:34:33 -129.481107 10.2948 BFGS: 134 15:34:33 -130.347054 11.1906 BFGS: 135 15:34:33 -131.292392 11.8362 BFGS: 136 15:34:33 -132.338808 12.8043 BFGS: 137 15:34:33 -133.498715 12.8190 BFGS: 138 15:34:33 -134.271527 16.3892 BFGS: 139 15:34:33 -135.868140 14.9752 BFGS: 140 15:34:33 -137.382639 13.8315 BFGS: 141 15:34:34 -138.760911 13.6388 BFGS: 142 15:34:34 -140.254640 13.9158 BFGS: 143 15:34:34 -141.773830 14.1379 BFGS: 144 15:34:34 -143.323337 14.2789 BFGS: 145 15:34:34 -144.743360 14.3507 BFGS: 146 15:34:34 -145.989744 14.3702 BFGS: 147 15:34:34 -147.120270 14.3515 BFGS: 148 15:34:35 -148.167987 14.3044 BFGS: 149 15:34:35 -149.154370 14.2347 BFGS: 150 15:34:35 -150.095135 14.1482 BFGS: 151 15:34:35 -151.001070 14.0451 BFGS: 152 15:34:35 -151.881159 13.9295 BFGS: 153 15:34:35 -152.743527 13.8032 BFGS: 154 15:34:35 -153.595910 13.6650 BFGS: 155 15:34:35 -154.438110 13.5192 BFGS: 156 15:34:35 -155.285489 13.3769 BFGS: 157 15:34:35 -156.154416 13.2238 BFGS: 158 15:34:35 -157.047343 13.0527 BFGS: 159 15:34:36 -157.972321 12.8675 BFGS: 160 15:34:36 -158.942914 12.6653 BFGS: 161 15:34:36 -159.973349 12.4567 BFGS: 162 15:34:36 -161.090619 12.2108 BFGS: 163 15:34:36 -162.318470 11.9241 BFGS: 164 15:34:36 -163.695691 11.5860 BFGS: 165 15:34:36 -165.114149 11.2153 BFGS: 166 15:34:36 -166.513550 10.8166 BFGS: 167 15:34:36 -167.896602 10.3797 BFGS: 168 15:34:37 -169.270853 9.8946 BFGS: 169 15:34:37 -170.643440 9.3568 BFGS: 170 15:34:37 -172.022843 8.7603 BFGS: 171 15:34:37 -173.417677 8.1019 BFGS: 172 15:34:37 -174.835443 7.9185 BFGS: 173 15:34:37 -176.283839 7.9997 BFGS: 174 15:34:37 -177.635448 7.9485 BFGS: 175 15:34:37 -178.907258 7.7711 BFGS: 176 15:34:37 -180.119927 7.4709 BFGS: 177 15:34:37 -181.296070 7.0529 BFGS: 178 15:34:37 -182.458343 6.5242 BFGS: 179 15:34:37 -183.624306 5.8894 BFGS: 180 15:34:37 -184.806635 5.1596 BFGS: 181 15:34:37 -186.007094 4.3505 BFGS: 182 15:34:38 -187.229186 4.2119 BFGS: 183 15:34:38 -188.470576 4.2553 BFGS: 184 15:34:38 -189.725367 4.2064 BFGS: 185 15:34:38 -190.869312 4.2350 BFGS: 186 15:34:38 -191.718518 4.2962 BFGS: 187 15:34:38 -192.409036 4.3451 BFGS: 188 15:34:38 -193.006068 4.3798 BFGS: 189 15:34:38 -193.544200 4.4013 BFGS: 190 15:34:38 -194.043816 4.4108 BFGS: 191 15:34:38 -194.517778 4.4104 BFGS: 192 15:34:38 -194.974791 4.4026 BFGS: 193 15:34:38 -195.421136 4.3996 BFGS: 194 15:34:38 -195.863021 4.3911 BFGS: 195 15:34:38 -196.311279 4.3670 BFGS: 196 15:34:38 -196.771254 4.3423 BFGS: 197 15:34:39 -197.246413 4.3154 BFGS: 198 15:34:39 -197.741707 4.2991 BFGS: 199 15:34:39 -198.260985 4.2739 BFGS: 200 15:34:39 -198.817197 4.2997 BFGS: 201 15:34:39 -199.418232 4.3418 BFGS: 202 15:34:39 -200.064329 4.3680 BFGS: 203 15:34:39 -200.748245 4.3790 BFGS: 204 15:34:39 -201.459909 4.3757 BFGS: 205 15:34:39 -202.184475 4.3600 BFGS: 206 15:34:39 -202.920446 4.3321 BFGS: 207 15:34:39 -203.662858 4.2928 BFGS: 208 15:34:39 -204.408421 4.2431 BFGS: 209 15:34:39 -205.155526 4.2475 BFGS: 210 15:34:39 -205.903629 4.3120 BFGS: 211 15:34:39 -206.653275 4.3751 BFGS: 212 15:34:40 -207.399565 4.4345 BFGS: 213 15:34:40 -208.149444 4.4914 BFGS: 214 15:34:40 -208.900801 4.5478 BFGS: 215 15:34:40 -209.651048 4.6004 BFGS: 216 15:34:40 -210.399462 4.6507 BFGS: 217 15:34:40 -211.144291 4.6982 BFGS: 218 15:34:40 -211.883508 4.9295 BFGS: 219 15:34:40 -212.617175 5.1565 BFGS: 220 15:34:40 -213.344029 5.3717 BFGS: 221 15:34:40 -214.063971 5.5706 BFGS: 222 15:34:40 -214.774256 5.7485 BFGS: 223 15:34:40 -215.480912 5.9053 BFGS: 224 15:34:40 -216.182646 6.0380 BFGS: 225 15:34:40 -216.881533 6.1456 BFGS: 226 15:34:41 -217.579503 6.2279 BFGS: 227 15:34:41 -218.278794 6.2851 BFGS: 228 15:34:41 -218.975134 6.3225 BFGS: 229 15:34:41 -219.670525 6.3322 BFGS: 230 15:34:41 -220.367980 6.3204 BFGS: 231 15:34:41 -221.069944 6.2881 BFGS: 232 15:34:41 -221.779564 6.2361 BFGS: 233 15:34:41 -222.500011 6.1647 BFGS: 234 15:34:41 -223.235803 6.0734 BFGS: 235 15:34:41 -223.993155 5.9602 BFGS: 236 15:34:41 -224.780454 5.8213 BFGS: 237 15:34:41 -225.611011 5.6419 BFGS: 238 15:34:42 -226.478213 5.4292 BFGS: 239 15:34:42 -227.352097 5.1753 BFGS: 240 15:34:42 -228.214796 4.8795 BFGS: 241 15:34:42 -229.067938 4.5469 BFGS: 242 15:34:42 -229.930187 4.3591 BFGS: 243 15:34:42 -230.814261 4.7307 BFGS: 244 15:34:42 -231.702649 5.0600 BFGS: 245 15:34:42 -232.581629 5.3438 BFGS: 246 15:34:42 -233.424873 5.6012 BFGS: 247 15:34:42 -234.195880 5.8016 BFGS: 248 15:34:42 -234.880640 5.9825 BFGS: 249 15:34:42 -235.469894 6.1331 BFGS: 250 15:34:42 -235.969231 6.2660 BFGS: 251 15:34:42 -236.390235 6.3815 BFGS: 252 15:34:43 -236.742458 6.4465 BFGS: 253 15:34:43 -237.045780 6.4981 BFGS: 254 15:34:43 -237.309429 6.4906 BFGS: 255 15:34:43 -237.547188 6.4182 BFGS: 256 15:34:43 -237.770786 6.2487 BFGS: 257 15:34:43 -237.996176 5.9654 BFGS: 258 15:34:43 -238.238264 5.4958 BFGS: 259 15:34:43 -238.512742 4.7383 BFGS: 260 15:34:43 -238.806476 3.6553 BFGS: 261 15:34:43 -239.099331 2.2201 BFGS: 262 15:34:43 -239.301043 1.6255 BFGS: 263 15:34:43 -239.522297 1.6531 BFGS: 264 15:34:43 -239.751481 1.6416 BFGS: 265 15:34:44 -239.980772 2.1582 BFGS: 266 15:34:44 -240.218593 2.5002 BFGS: 267 15:34:44 -240.461536 2.7102 BFGS: 268 15:34:44 -240.704385 2.8221 BFGS: 269 15:34:44 -240.941623 2.8609 BFGS: 270 15:34:44 -241.169217 2.8362 BFGS: 271 15:34:44 -241.386299 2.7577 BFGS: 272 15:34:44 -241.596788 2.6322 BFGS: 273 15:34:44 -241.804512 2.4660 BFGS: 274 15:34:44 -242.018380 2.2637 BFGS: 275 15:34:44 -242.230702 2.0389 BFGS: 276 15:34:45 -242.436701 1.9623 BFGS: 277 15:34:45 -242.641700 2.1424 BFGS: 278 15:34:45 -242.851863 2.2838 BFGS: 279 15:34:45 -243.070922 2.3834 BFGS: 280 15:34:45 -243.305944 2.4530 BFGS: 281 15:34:45 -243.556275 2.5013 BFGS: 282 15:34:45 -243.829107 2.5489 BFGS: 283 15:34:45 -244.121940 2.5887 BFGS: 284 15:34:45 -244.388994 2.8041 BFGS: 285 15:34:45 -244.671130 2.9796 BFGS: 286 15:34:45 -244.944287 3.1341 BFGS: 287 15:34:45 -245.375591 3.2187 BFGS: 288 15:34:45 -245.804177 3.3303 BFGS: 289 15:34:45 -246.247429 3.4170 BFGS: 290 15:34:45 -246.672487 3.4749 BFGS: 291 15:34:46 -247.069142 3.5086 BFGS: 292 15:34:46 -247.447707 3.5262 BFGS: 293 15:34:46 -247.800813 3.5264 BFGS: 294 15:34:46 -248.130236 3.5098 BFGS: 295 15:34:46 -248.441318 3.4821 BFGS: 296 15:34:46 -248.741125 3.4444 BFGS: 297 15:34:46 -249.036424 3.4485 BFGS: 298 15:34:46 -249.331942 3.4808 BFGS: 299 15:34:46 -249.632301 3.4918 BFGS: 300 15:34:46 -249.938633 3.4808 BFGS: 301 15:34:46 -250.253479 3.4557 BFGS: 302 15:34:46 -250.574296 3.4229 BFGS: 303 15:34:47 -250.904797 3.4242 BFGS: 304 15:34:47 -251.245630 3.4059 BFGS: 305 15:34:47 -251.593194 3.3667 BFGS: 306 15:34:47 -251.953308 3.3211 BFGS: 307 15:34:47 -252.321246 3.5734 BFGS: 308 15:34:47 -252.699902 3.8209 BFGS: 309 15:34:47 -253.087644 4.0385 BFGS: 310 15:34:47 -253.489180 4.2349 BFGS: 311 15:34:47 -253.899448 4.3614 BFGS: 312 15:34:47 -254.333463 4.4642 BFGS: 313 15:34:47 -254.779984 4.3693 BFGS: 314 15:34:47 -255.276857 4.3563 BFGS: 315 15:34:48 -255.734573 3.6274 BFGS: 316 15:34:48 -256.138597 3.6513 BFGS: 317 15:34:48 -256.518607 2.3885 BFGS: 318 15:34:48 -256.801733 2.0645 BFGS: 319 15:34:48 -257.094257 2.3871 BFGS: 320 15:34:48 -257.335747 2.5908 BFGS: 321 15:34:48 -257.543884 2.6500 BFGS: 322 15:34:48 -257.700839 2.4739 BFGS: 323 15:34:48 -257.828305 2.0585 BFGS: 324 15:34:49 -257.920978 1.6306 BFGS: 325 15:34:49 -257.997966 1.6285 BFGS: 326 15:34:49 -258.047474 1.8130 BFGS: 327 15:34:49 -258.087373 1.9903 BFGS: 328 15:34:49 -258.118506 2.2925 BFGS: 329 15:34:49 -258.149736 2.5051 BFGS: 330 15:34:49 -258.185679 2.9306 BFGS: 331 15:34:49 -258.220368 3.2432 BFGS: 332 15:34:50 -258.251316 3.5390 BFGS: 333 15:34:50 -258.279550 3.7013 BFGS: 334 15:34:50 -258.309011 3.8099 BFGS: 335 15:34:50 -258.334877 3.8237 BFGS: 336 15:34:50 -258.356614 3.7817 BFGS: 337 15:34:50 -258.369978 3.7163 BFGS: 338 15:34:50 -258.376672 3.6696 BFGS: 339 15:34:51 -258.380898 3.6405 BFGS: 340 15:34:51 -258.383313 3.6276 BFGS: 341 15:34:51 -258.384785 3.6245 BFGS: 342 15:34:51 -258.385556 3.6250 BFGS: 343 15:34:51 -258.385989 3.6273 BFGS: 344 15:34:51 -258.386195 3.6282 BFGS: 345 15:34:51 -258.386323 3.6288 BFGS: 346 15:34:51 -258.386384 3.6271 BFGS: 347 15:34:51 -258.386450 3.6239 BFGS: 348 15:34:51 -258.386473 3.6214 BFGS: 349 15:34:51 -258.386497 3.6192 BFGS: 350 15:34:52 -258.386509 3.6182 BFGS: 351 15:34:52 -258.386527 3.6177 BFGS: 352 15:34:52 -258.386536 3.6177 BFGS: 353 15:34:52 -258.386541 3.6180 BFGS: 354 15:34:52 -258.386543 3.6182 BFGS: 355 15:34:52 -258.386544 3.6184 BFGS: 356 15:34:52 -258.386544 3.6184 BFGS: 357 15:34:52 -258.386545 3.6184 BFGS: 358 15:34:52 -258.386546 3.6185 BFGS: 359 15:34:52 -258.386549 3.6185 BFGS: 360 15:34:52 -258.386556 3.6185 BFGS: 361 15:34:52 -258.386575 3.6186 BFGS: 362 15:34:52 -258.386624 3.6187 BFGS: 363 15:34:52 -258.386754 3.6189 BFGS: 364 15:34:52 -258.387093 3.6192 BFGS: 365 15:34:53 -258.387982 3.6199 BFGS: 366 15:34:53 -258.390346 3.6211 BFGS: 367 15:34:53 -258.396516 3.6244 BFGS: 368 15:34:53 -258.411354 3.6303 BFGS: 369 15:34:53 -258.455101 3.6450 BFGS: 370 15:34:53 -258.526182 3.6658 BFGS: 371 15:34:53 -258.621452 3.6973 BFGS: 372 15:34:53 -258.741560 3.7291 BFGS: 373 15:34:53 -258.878973 3.7754 BFGS: 374 15:34:53 -259.027910 3.8258 BFGS: 375 15:34:53 -259.191926 3.8819 BFGS: 376 15:34:53 -259.361291 3.9431 BFGS: 377 15:34:53 -259.535406 4.0023 BFGS: 378 15:34:54 -259.712143 4.0742 BFGS: 379 15:34:54 -259.894462 4.1372 BFGS: 380 15:34:54 -260.083743 4.2016 BFGS: 381 15:34:54 -260.281062 4.2628 BFGS: 382 15:34:54 -260.486734 4.3234 BFGS: 383 15:34:54 -260.700780 4.3826 BFGS: 384 15:34:54 -260.923063 4.4412 BFGS: 385 15:34:54 -261.152954 4.4986 BFGS: 386 15:34:54 -261.390019 4.5551 BFGS: 387 15:34:54 -261.633722 4.6101 BFGS: 388 15:34:54 -261.883550 4.6641 BFGS: 389 15:34:54 -262.138909 4.7160 BFGS: 390 15:34:54 -262.399753 4.7677 BFGS: 391 15:34:55 -262.664653 4.8194 BFGS: 392 15:34:55 -262.934028 4.8648 BFGS: 393 15:34:55 -263.206903 4.9086 BFGS: 394 15:34:55 -263.482433 4.9465 BFGS: 395 15:34:55 -263.759818 4.9806 BFGS: 396 15:34:55 -264.038690 5.0102 BFGS: 397 15:34:55 -264.318012 5.0359 BFGS: 398 15:34:55 -264.596834 5.0546 BFGS: 399 15:34:55 -264.874440 5.0672 BFGS: 400 15:34:55 -265.150129 5.0752 BFGS: 401 15:34:55 -265.425303 5.0709 BFGS: 402 15:34:55 -265.699806 5.0607 BFGS: 403 15:34:56 -265.973734 5.0367 BFGS: 404 15:34:56 -266.247069 4.9988 BFGS: 405 15:34:56 -266.520024 4.9487 BFGS: 406 15:34:56 -266.792159 4.8873 BFGS: 407 15:34:56 -267.063975 4.8100 BFGS: 408 15:34:56 -267.335619 4.7191 BFGS: 409 15:34:56 -267.607236 4.6136 BFGS: 410 15:34:56 -267.879110 4.4938 BFGS: 411 15:34:56 -268.151416 4.3607 BFGS: 412 15:34:56 -268.423791 4.2174 BFGS: 413 15:34:56 -268.698091 4.0555 BFGS: 414 15:34:56 -268.974501 3.8806 BFGS: 415 15:34:56 -269.253651 3.6926 BFGS: 416 15:34:56 -269.536735 3.6238 BFGS: 417 15:34:57 -269.824205 3.6667 BFGS: 418 15:34:57 -270.117784 3.7148 BFGS: 419 15:34:57 -270.401510 3.8145 BFGS: 420 15:34:57 -270.664744 3.9034 BFGS: 421 15:34:57 -270.910266 3.9849 BFGS: 422 15:34:57 -271.141812 4.0502 BFGS: 423 15:34:57 -271.364815 4.1034 BFGS: 424 15:34:57 -271.586129 4.1470 BFGS: 425 15:34:57 -271.808957 4.1715 BFGS: 426 15:34:57 -272.037586 4.1834 BFGS: 427 15:34:57 -272.275988 4.1754 BFGS: 428 15:34:57 -272.528785 4.1513 BFGS: 429 15:34:57 -272.790695 4.1073 BFGS: 430 15:34:57 -273.060892 4.0093 BFGS: 431 15:34:57 -273.331405 3.9056 BFGS: 432 15:34:57 -273.629386 3.7617 BFGS: 433 15:34:57 -273.949451 3.6320 BFGS: 434 15:34:57 -274.281772 3.5035 BFGS: 435 15:34:57 -274.580602 3.4051 BFGS: 436 15:34:57 -274.818194 3.3385 BFGS: 437 15:34:57 -275.027050 3.2891 BFGS: 438 15:34:57 -275.226431 3.4673 BFGS: 439 15:34:58 -275.408426 4.0468 BFGS: 440 15:34:58 -275.585339 4.4934 BFGS: 441 15:34:58 -275.763919 4.8425 BFGS: 442 15:34:58 -275.947468 5.1102 BFGS: 443 15:34:58 -276.138476 5.3029 BFGS: 444 15:34:58 -276.340756 5.4117 BFGS: 445 15:34:58 -276.558632 5.4312 BFGS: 446 15:34:58 -276.800254 5.3443 BFGS: 447 15:34:58 -277.075875 5.1230 BFGS: 448 15:34:58 -277.394409 4.7828 BFGS: 449 15:34:58 -277.696902 4.3905 BFGS: 450 15:34:58 -277.976043 4.0488 BFGS: 451 15:34:58 -278.238472 3.7209 BFGS: 452 15:34:58 -278.484801 3.4745 BFGS: 453 15:34:58 -278.722439 3.2252 BFGS: 454 15:34:58 -278.950123 3.0409 BFGS: 455 15:34:58 -279.174811 2.8305 BFGS: 456 15:34:58 -279.392574 3.0612 BFGS: 457 15:34:58 -279.609829 3.3150 BFGS: 458 15:34:58 -279.819613 3.6634 BFGS: 459 15:34:58 -280.028696 3.8897 BFGS: 460 15:34:58 -280.227380 4.3234 BFGS: 461 15:34:58 -280.423395 4.4967 BFGS: 462 15:34:59 -280.605870 4.9746 BFGS: 463 15:34:59 -280.786909 5.1703 BFGS: 464 15:34:59 -280.955784 5.6488 BFGS: 465 15:34:59 -281.132914 5.7464 BFGS: 466 15:34:59 -281.274237 6.4497 BFGS: 467 15:34:59 -281.402336 5.9199 BFGS: 468 15:34:59 -281.540382 6.2261 BFGS: 469 15:34:59 -281.733602 6.1756 BFGS: 470 15:34:59 -281.864071 5.9462 BFGS: 471 15:34:59 -281.963746 5.7758 BFGS: 472 15:34:59 -282.041861 5.5261 BFGS: 473 15:34:59 -282.100158 5.3473 BFGS: 474 15:34:59 -282.140159 5.2489 BFGS: 475 15:34:59 -282.209526 5.2958 BFGS: 476 15:34:59 -282.268431 5.4012 BFGS: 477 15:34:59 -282.385119 5.7200 BFGS: 478 15:34:59 -282.490719 5.9026 BFGS: 479 15:34:59 -282.597740 6.0093 BFGS: 480 15:34:59 -282.708549 6.0825 BFGS: 481 15:34:59 -282.822035 6.1382 BFGS: 482 15:34:59 -282.938200 6.1862 BFGS: 483 15:35:00 -283.056211 6.2312 BFGS: 484 15:35:00 -283.175365 6.2753 BFGS: 485 15:35:00 -283.294365 6.3220 BFGS: 486 15:35:00 -283.412116 6.3724 BFGS: 487 15:35:00 -283.529068 6.4340 BFGS: 488 15:35:00 -283.648667 6.5111 BFGS: 489 15:35:00 -283.787577 6.6045 BFGS: 490 15:35:00 -283.917111 6.6064 BFGS: 491 15:35:00 -284.068850 6.4417 BFGS: 492 15:35:00 -284.153546 6.1541 BFGS: 493 15:35:00 -284.192876 5.9269 BFGS: 494 15:35:00 -284.226197 5.7697 BFGS: 495 15:35:00 -284.253002 5.5688 BFGS: 496 15:35:00 -284.258142 5.5470 BFGS: 497 15:35:00 -284.259582 5.5551 BFGS: 498 15:35:00 -284.260457 5.5806 BFGS: 499 15:35:00 -284.261008 5.5977 BFGS: 500 15:35:00 -284.261472 5.6179 BFGS: 501 15:35:01 -284.261730 5.6269 BFGS: 502 15:35:01 -284.261863 5.6306 BFGS: 503 15:35:01 -284.261924 5.6303 BFGS: 504 15:35:01 -284.261951 5.6291 BFGS: 505 15:35:01 -284.261962 5.6276 BFGS: 506 15:35:01 -284.261967 5.6260 BFGS: 507 15:35:01 -284.261969 5.6251 BFGS: 508 15:35:01 -284.261970 5.6236 BFGS: 509 15:35:01 -284.261971 5.6232 BFGS: 510 15:35:01 -284.261974 5.6213 BFGS: 511 15:35:01 -284.261978 5.6195 BFGS: 512 15:35:01 -284.261992 5.6159 BFGS: 513 15:35:01 -284.262026 5.6106 BFGS: 514 15:35:01 -284.262114 5.6018 BFGS: 515 15:35:01 -284.262342 5.5878 BFGS: 516 15:35:01 -284.262941 5.5649 BFGS: 517 15:35:01 -284.264502 5.5279 BFGS: 518 15:35:02 -284.268600 5.4674 BFGS: 519 15:35:02 -284.279349 5.3684 BFGS: 520 15:35:02 -284.307605 5.2049 BFGS: 521 15:35:02 -284.381972 4.9315 BFGS: 522 15:35:02 -284.577990 5.1428 BFGS: 523 15:35:02 -285.070653 5.6828 BFGS: 524 15:35:02 -285.661519 5.9298 BFGS: 525 15:35:02 -286.351622 5.9979 BFGS: 526 15:35:02 -286.982778 5.9170 BFGS: 527 15:35:02 -287.591262 5.7373 BFGS: 528 15:35:03 -288.189746 5.4762 BFGS: 529 15:35:03 -288.781818 5.1435 BFGS: 530 15:35:03 -289.362898 4.7310 BFGS: 531 15:35:03 -289.927844 4.2525 BFGS: 532 15:35:03 -290.459210 3.7032 BFGS: 533 15:35:04 -290.943044 3.0811 BFGS: 534 15:35:04 -291.353967 2.5435 BFGS: 535 15:35:04 -291.668572 1.9564 BFGS: 536 15:35:04 -291.850787 1.3562 BFGS: 537 15:35:04 -291.891817 1.3195 BFGS: 538 15:35:04 -291.905306 1.2961 BFGS: 539 15:35:04 -291.915966 1.2917 BFGS: 540 15:35:05 -291.921624 1.3244 BFGS: 541 15:35:05 -291.926010 1.3827 BFGS: 542 15:35:05 -291.927898 1.4126 BFGS: 543 15:35:05 -291.929406 1.4486 BFGS: 544 15:35:05 -291.929701 1.4534 BFGS: 545 15:35:05 -291.929949 1.4574 BFGS: 546 15:35:05 -291.929983 1.4584 BFGS: 547 15:35:06 -291.930114 1.4624 BFGS: 548 15:35:06 -291.930301 1.4686 BFGS: 549 15:35:06 -291.930835 1.4830 BFGS: 550 15:35:06 -291.932158 1.5092 BFGS: 551 15:35:06 -291.935761 1.5779 BFGS: 552 15:35:06 -291.942780 1.6662 BFGS: 553 15:35:06 -291.972781 1.9744 BFGS: 554 15:35:06 -292.018502 2.3377 BFGS: 555 15:35:07 -292.109706 2.8472 BFGS: 556 15:35:07 -292.559961 3.1841 BFGS: 557 15:35:07 -293.136966 3.4586 BFGS: 558 15:35:07 -293.884467 3.7888 BFGS: 559 15:35:07 -294.687139 4.1455 BFGS: 560 15:35:07 -295.685075 4.2540 BFGS: 561 15:35:07 -296.514242 4.0088 BFGS: 562 15:35:07 -297.670905 3.7996 BFGS: 563 15:35:08 -298.785650 3.5956 BFGS: 564 15:35:08 -299.888924 3.8379 BFGS: 565 15:35:08 -301.003000 4.0230 BFGS: 566 15:35:08 -302.148762 4.1413 BFGS: 567 15:35:08 -303.355469 4.1740 BFGS: 568 15:35:08 -304.580189 4.0829 BFGS: 569 15:35:08 -305.668816 3.8522 BFGS: 570 15:35:09 -306.804604 3.7732 BFGS: 571 15:35:09 -308.020702 3.6120 BFGS: 572 15:35:09 -309.209219 3.4337 BFGS: 573 15:35:09 -310.389661 3.2246 BFGS: 574 15:35:09 -311.574446 3.5417 BFGS: 575 15:35:09 -312.699562 4.0900 BFGS: 576 15:35:09 -313.660301 4.5571 BFGS: 577 15:35:09 -314.470147 4.9480 BFGS: 578 15:35:10 -315.195852 5.2892 BFGS: 579 15:35:10 -315.893317 5.6019 BFGS: 580 15:35:10 -316.588781 5.8957 BFGS: 581 15:35:10 -317.302441 6.1786 BFGS: 582 15:35:10 -318.052904 6.4575 BFGS: 583 15:35:10 -318.867590 6.7401 BFGS: 584 15:35:10 -319.735288 7.0133 BFGS: 585 15:35:11 -320.479565 7.2231 BFGS: 586 15:35:11 -321.150935 7.3745 BFGS: 587 15:35:11 -321.780087 7.4830 BFGS: 588 15:35:11 -322.386072 7.5556 BFGS: 589 15:35:11 -322.979481 7.5961 BFGS: 590 15:35:11 -323.567481 7.6066 BFGS: 591 15:35:11 -324.155018 7.5871 BFGS: 592 15:35:11 -324.744039 7.5389 BFGS: 593 15:35:12 -325.337151 7.4610 BFGS: 594 15:35:12 -325.935216 7.3527 BFGS: 595 15:35:12 -326.538934 7.2099 BFGS: 596 15:35:12 -327.147718 7.0330 BFGS: 597 15:35:12 -327.759782 6.8198 BFGS: 598 15:35:12 -328.373121 6.5684 BFGS: 599 15:35:12 -328.985088 6.2794 BFGS: 600 15:35:12 -329.591119 5.9533 BFGS: 601 15:35:13 -330.187019 5.5932 BFGS: 602 15:35:13 -330.767398 5.2043 BFGS: 603 15:35:13 -331.328322 4.7953 BFGS: 604 15:35:13 -331.865782 4.3753 BFGS: 605 15:35:13 -332.379166 3.9574 BFGS: 606 15:35:13 -332.867845 3.7243 BFGS: 607 15:35:13 -333.334869 3.5698 BFGS: 608 15:35:14 -333.782423 3.4272 BFGS: 609 15:35:14 -334.213289 3.3447 BFGS: 610 15:35:14 -334.631143 3.3492 BFGS: 611 15:35:14 -335.037747 3.3514 BFGS: 612 15:35:14 -335.437306 3.3403 BFGS: 613 15:35:14 -335.829898 3.3227 BFGS: 614 15:35:14 -336.220284 3.2772 BFGS: 615 15:35:14 -336.607592 3.2205 BFGS: 616 15:35:14 -336.994800 3.1288 BFGS: 617 15:35:14 -337.379805 3.0206 BFGS: 618 15:35:15 -337.765021 2.8804 BFGS: 619 15:35:15 -338.146056 2.7090 BFGS: 620 15:35:15 -338.523922 2.5026 BFGS: 621 15:35:15 -338.894295 2.2998 BFGS: 622 15:35:15 -339.254315 2.2581 BFGS: 623 15:35:15 -339.597094 2.1629 BFGS: 624 15:35:15 -339.915777 1.9953 BFGS: 625 15:35:15 -340.196294 1.7200 BFGS: 626 15:35:15 -340.421085 1.2703 BFGS: 627 15:35:15 -340.547031 0.7233 BFGS: 628 15:35:15 -340.595036 0.7087 BFGS: 629 15:35:15 -340.706215 0.6204 BFGS: 630 15:35:15 -340.722692 0.4045 BFGS: 631 15:35:15 -340.739807 0.2389 BFGS: 632 15:35:15 -340.747770 0.1661 BFGS: 633 15:35:15 -340.749851 0.1501 BFGS: 634 15:35:15 -340.751971 0.1732 BFGS: 635 15:35:15 -340.752843 0.1566 BFGS: 636 15:35:15 -340.753808 0.1261 BFGS: 637 15:35:15 -340.754367 0.1104 BFGS: 638 15:35:15 -340.754940 0.1092 BFGS: 639 15:35:15 -340.755302 0.1084 BFGS: 640 15:35:15 -340.755591 0.1091 BFGS: 641 15:35:15 -340.755749 0.1091 BFGS: 642 15:35:16 -340.755840 0.1135 BFGS: 643 15:35:16 -340.755887 0.1177 BFGS: 644 15:35:16 -340.755912 0.1189 BFGS: 645 15:35:16 -340.755925 0.1182 BFGS: 646 15:35:16 -340.755933 0.1167 BFGS: 647 15:35:16 -340.755936 0.1154 BFGS: 648 15:35:16 -340.755939 0.1148 BFGS: 649 15:35:16 -340.755940 0.1146 BFGS: 650 15:35:16 -340.755940 0.1140 BFGS: 651 15:35:16 -340.755940 0.1139 BFGS: 652 15:35:16 -340.755940 0.1136 BFGS: 653 15:35:16 -340.755940 0.1135 BFGS: 654 15:35:16 -340.755940 0.1135 BFGS: 655 15:35:16 -340.755940 0.1134 BFGS: 656 15:35:16 -340.755940 0.1134 BFGS: 657 15:35:16 -340.755941 0.1133 BFGS: 658 15:35:16 -340.755941 0.1132 BFGS: 659 15:35:16 -340.755942 0.1131 BFGS: 660 15:35:16 -340.755943 0.1128 BFGS: 661 15:35:16 -340.755948 0.1124 BFGS: 662 15:35:16 -340.755962 0.1115 BFGS: 663 15:35:16 -340.755996 0.1099 BFGS: 664 15:35:16 -340.756085 0.1068 BFGS: 665 15:35:16 -340.756310 0.1002 BFGS: 666 15:35:17 -340.756853 0.1068 BFGS: 667 15:35:17 -340.757995 0.1255 BFGS: 668 15:35:17 -340.759770 0.1172 BFGS: 669 15:35:17 -340.761314 0.0665 BFGS: 670 15:35:17 -340.761869 0.0160 BFGS: 671 15:35:17 -340.761932 0.0028 BFGS: 672 15:35:17 -340.761934 0.0003 BFGS: 673 15:35:17 -340.761934 0.0000 BFGS: 674 15:35:17 -340.761934 0.0000 BFGS: 675 15:35:17 -340.761934 0.0000 BFGS: 676 15:35:17 -340.761934 0.0000 BFGS: 677 15:35:17 -340.761934 0.0000 BFGS: 678 15:35:17 -340.761934 0.0000 BFGS: 679 15:35:17 -340.761934 0.0000 Minimization converged after 679 steps. Maximum force component: 4.167101073248745e-09 eV/Angstrom Maximum stress component: 1.4979849476521575e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.82016472e-29 3.42047717e-29 2.30908688e-01] [1.01688621e-28 2.05228630e-28 7.30908688e-01] [7.96828306e-29 1.49645876e-28 3.97918181e-01] [1.02967188e-28 1.96677437e-28 8.97918181e-01] [4.92243466e-29 1.02614315e-28 5.65021546e-01] [1.66406864e-28 3.24945331e-28 6.50215465e-02] [3.33333333e-01 6.66666667e-01 8.85783007e-02] [6.66666667e-01 3.33333333e-01 5.88578301e-01] [3.33333333e-01 6.66666667e-01 6.11000967e-01] [6.66666667e-01 3.33333333e-01 1.11000967e-01] [3.33333333e-01 6.66666667e-01 2.60845316e-01] [6.66666667e-01 3.33333333e-01 7.60845316e-01] [3.33333333e-01 6.66666667e-01 9.16776816e-01] [6.66666667e-01 3.33333333e-01 4.16776816e-01] [3.33333333e-01 6.66666667e-01 4.39848867e-01] [6.66666667e-01 3.33333333e-01 9.39848867e-01] [1.92980400e-29 3.84803682e-29 1.46915292e-01] [9.88015656e-29 1.96677437e-28 6.46915292e-01] [2.69264078e-29 5.13071576e-29 3.15237640e-01] [1.57855671e-28 3.07842946e-28 8.15237640e-01] [6.91645383e-29 1.32543490e-28 4.79311205e-01] [1.61095600e-28 3.07842946e-28 9.79311205e-01] [3.33333333e-01 6.66666667e-01 2.76263514e-03] [6.66666667e-01 3.33333333e-01 5.02762635e-01] [3.33333333e-01 6.66666667e-01 5.28071026e-01] [6.66666667e-01 3.33333333e-01 2.80710263e-02] [3.33333333e-01 6.66666667e-01 1.76797387e-01] [6.66666667e-01 3.33333333e-01 6.76797387e-01] [3.33333333e-01 6.66666667e-01 7.89569372e-01] [6.66666667e-01 3.33333333e-01 2.89569372e-01] [3.33333333e-01 6.66666667e-01 3.54726394e-01] [6.66666667e-01 3.33333333e-01 8.54726394e-01]] cellpar = Cell([[3.4087337065716596, 5.5096443490399783e-17, 5.859166127845459e-16], [-1.7043668532858298, 2.952049984627348, 1.4518909056052497e-14], [5.885885980632248e-15, 2.2642649176381434e-13, 25.31909441473859]]) forces = [[ 8.36091104e-26 3.21694387e-24 3.59719858e-10] [ 8.36019397e-26 3.21698113e-24 3.59719858e-10] [-9.68715176e-25 -3.72659844e-23 -4.16710107e-09] [-9.68629128e-25 -3.72659844e-23 -4.16710107e-09] [ 5.32138928e-25 2.04743174e-23 2.28943674e-09] [ 5.32307439e-25 2.04741869e-23 2.28943674e-09] [-3.91619370e-25 -1.50687214e-23 -1.68498447e-09] [-3.91829114e-25 -1.50685569e-23 -1.68498447e-09] [ 3.32141932e-25 1.27773002e-23 1.42876246e-09] [ 3.32141932e-25 1.27773002e-23 1.42876246e-09] [-4.57469919e-25 -1.75963360e-23 -1.96763438e-09] [-4.57348017e-25 -1.75963981e-23 -1.96763438e-09] [-4.74042078e-25 -1.82484000e-23 -2.04052620e-09] [-4.74544027e-25 -1.82481268e-23 -2.04052620e-09] [-2.99542408e-26 -1.14733142e-24 -1.28297804e-10] [-2.97391194e-26 -1.14740594e-24 -1.28297804e-10] [-4.09727578e-25 -1.57625002e-23 -1.76257141e-09] [-4.09709651e-25 -1.57625189e-23 -1.76257141e-09] [-8.17760183e-26 -3.14700246e-24 -3.51896207e-10] [-8.18477254e-26 -3.14695278e-24 -3.51896207e-10] [ 7.34102874e-25 2.82420677e-23 3.15803624e-09] [ 7.34193404e-25 2.82420102e-23 3.15803624e-09] [-7.76790058e-26 -2.98269787e-24 -3.33531939e-10] [-7.74782259e-26 -2.98279723e-24 -3.33531939e-10] [ 2.26576164e-25 8.71572183e-24 9.74592475e-10] [ 2.26561823e-25 8.71574667e-24 9.74592475e-10] [ 4.80769889e-25 1.84961162e-23 2.06824085e-09] [ 4.80775267e-25 1.84961131e-23 2.06824085e-09] [ 1.29562681e-25 4.98506318e-24 5.57427450e-10] [ 1.29612876e-25 4.98502592e-24 5.57427450e-10] [ 3.72013418e-25 1.43116965e-23 1.60033783e-09] [ 3.72048375e-25 1.43116701e-23 1.60033783e-09]] stress = [ 4.71978906e-11 4.71978906e-11 -1.49798495e-10 7.26265394e-25 -6.72398045e-25 8.47405345e-27] energy per atom = -10.648810443738848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0