element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_156_5a5b4c_5a5b4c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7981', '11.448724', '0.12498277', '0.3392406', '0.48212618', '0.98209684', '0.69648086', '0.92858566', '0.64288934', '0.42858888', '0.28572025', '0.071438144', '0.76781792', '0.91069583', '0.62496084', '0.19641618', '0.41073073', '0.85715098', '0.71431454', '0.14287396', '0.35715127', '0.5714305', '0.053589912', '0.26784522', '0.55355901', '0.83930677', '0.50001377', '0.21430839', '0.78572632', '1.8331678e-05'] Parameter values for parameter set 1: ['3.7988', '11.444825', '0.19646503', '0.41074495', '0.98217455', '0.83928875', '0.62503557', '0.92857823', '0.35713972', '0.14286466', '0.57142428', '0.78570715', '0.76782845', '0.91071072', '0.48213774', '0.053569083', '0.33925157', '0.7142873', '0.85713639', '0.42857506', '4.1824559e-06', '0.28571056', '0.69642963', '0.55353743', '0.26785561', '0.12496614', '0.21429918', '0.49999847', '0.071419326', '0.64286025'] 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', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 1.2498277e-01] [3.3333333e-01 6.6666667e-01 3.3924060e-01] [3.3333333e-01 6.6666667e-01 4.8212618e-01] [3.3333333e-01 6.6666667e-01 9.8209684e-01] [3.3333333e-01 6.6666667e-01 6.9648086e-01] [0.0000000e+00 0.0000000e+00 7.6781792e-01] [0.0000000e+00 0.0000000e+00 9.1069583e-01] [0.0000000e+00 0.0000000e+00 6.2496084e-01] [0.0000000e+00 0.0000000e+00 1.9641618e-01] [0.0000000e+00 0.0000000e+00 4.1073073e-01] [6.6666667e-01 3.3333333e-01 5.3589912e-02] [6.6666667e-01 3.3333333e-01 2.6784522e-01] [6.6666667e-01 3.3333333e-01 5.5355901e-01] [6.6666667e-01 3.3333333e-01 8.3930677e-01] [3.3333333e-01 6.6666667e-01 9.2858566e-01] [3.3333333e-01 6.6666667e-01 6.4288934e-01] [3.3333333e-01 6.6666667e-01 4.2858888e-01] [3.3333333e-01 6.6666667e-01 2.8572025e-01] [3.3333333e-01 6.6666667e-01 7.1438144e-02] [0.0000000e+00 0.0000000e+00 8.5715098e-01] [0.0000000e+00 0.0000000e+00 7.1431454e-01] [0.0000000e+00 0.0000000e+00 1.4287396e-01] [0.0000000e+00 0.0000000e+00 3.5715127e-01] [0.0000000e+00 0.0000000e+00 5.7143050e-01] [6.6666667e-01 3.3333333e-01 5.0001377e-01] [6.6666667e-01 3.3333333e-01 2.1430839e-01] [6.6666667e-01 3.3333333e-01 7.8572632e-01] [6.6666667e-01 3.3333333e-01 1.8331678e-05]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 43.4834]] ========================================= Step Time Energy fmax BFGS: 0 13:11:45 -81.281737 3.241289 BFGS: 1 13:11:45 -81.724678 3.222729 BFGS: 2 13:11:45 -82.200163 3.201256 BFGS: 3 13:11:45 -82.672458 3.178197 BFGS: 4 13:11:46 -83.141283 3.153464 BFGS: 5 13:11:46 -83.606350 3.126967 BFGS: 6 13:11:46 -84.067362 3.098619 BFGS: 7 13:11:46 -84.524018 3.068333 BFGS: 8 13:11:46 -84.976003 3.036021 BFGS: 9 13:11:46 -85.424059 3.009036 BFGS: 10 13:11:47 -85.870142 2.983783 BFGS: 11 13:11:47 -86.310009 2.946313 BFGS: 12 13:11:48 -86.744037 2.907468 BFGS: 13 13:11:48 -87.171587 2.864236 BFGS: 14 13:11:49 -87.592391 2.818354 BFGS: 15 13:11:49 -88.006071 2.769765 BFGS: 16 13:11:49 -88.412231 2.718399 BFGS: 17 13:11:49 -88.810460 2.664176 BFGS: 18 13:11:50 -89.200328 2.607004 BFGS: 19 13:11:50 -89.581390 2.546788 BFGS: 20 13:11:50 -89.953183 2.483425 BFGS: 21 13:11:51 -90.315231 2.416808 BFGS: 22 13:11:52 -90.667051 2.347300 BFGS: 23 13:11:52 -91.008143 2.273848 BFGS: 24 13:11:53 -91.337955 2.196801 BFGS: 25 13:11:53 -91.655939 2.116037 BFGS: 26 13:11:54 -91.961529 2.031431 BFGS: 27 13:11:54 -92.254143 1.942853 BFGS: 28 13:11:55 -92.533176 1.850173 BFGS: 29 13:11:55 -92.798014 1.754157 BFGS: 30 13:11:55 -93.048264 1.653897 BFGS: 31 13:11:56 -93.283025 1.548262 BFGS: 32 13:11:56 -93.501588 1.437868 BFGS: 33 13:11:56 -93.703254 1.322645 BFGS: 34 13:11:57 -93.887302 1.202469 BFGS: 35 13:11:57 -94.052988 1.077200 BFGS: 36 13:11:58 -94.199548 0.946698 BFGS: 37 13:11:58 -94.326199 0.810843 BFGS: 38 13:11:58 -94.432221 0.669846 BFGS: 39 13:11:59 -94.516761 0.522989 BFGS: 40 13:11:59 -94.578976 0.370401 BFGS: 41 13:11:59 -94.618079 0.212272 BFGS: 42 13:12:00 -94.633372 0.049166 BFGS: 43 13:12:00 -94.633606 0.027052 BFGS: 44 13:12:00 -94.633628 0.026893 BFGS: 45 13:12:01 -94.635667 0.065014 BFGS: 46 13:12:01 -94.637866 0.113378 BFGS: 47 13:12:01 -94.640646 0.161190 BFGS: 48 13:12:02 -94.644545 0.207571 BFGS: 49 13:12:02 -94.650214 0.251814 BFGS: 50 13:12:02 -94.658145 0.294243 BFGS: 51 13:12:02 -94.668864 0.334671 BFGS: 52 13:12:03 -94.682854 0.373215 BFGS: 53 13:12:04 -94.700572 0.410085 BFGS: 54 13:12:04 -94.722463 0.445113 BFGS: 55 13:12:04 -94.748940 0.478304 BFGS: 56 13:12:05 -94.780415 0.509685 BFGS: 57 13:12:05 -94.817289 0.539251 BFGS: 58 13:12:06 -94.859981 0.566949 BFGS: 59 13:12:07 -94.908930 0.592617 BFGS: 60 13:12:08 -94.964612 0.660960 BFGS: 61 13:12:08 -95.027561 0.734957 BFGS: 62 13:12:09 -95.098390 0.812716 BFGS: 63 13:12:09 -95.177836 0.894178 BFGS: 64 13:12:10 -95.266796 0.979891 BFGS: 65 13:12:11 -95.366441 1.070339 BFGS: 66 13:12:12 -95.478239 1.164610 BFGS: 67 13:12:13 -95.604267 1.264176 BFGS: 68 13:12:14 -95.747253 1.368273 BFGS: 69 13:12:14 -95.911140 1.477827 BFGS: 70 13:12:15 -96.101632 1.593300 BFGS: 71 13:12:15 -96.327185 1.744803 BFGS: 72 13:12:16 -96.600437 2.172890 BFGS: 73 13:12:16 -96.940386 2.715434 BFGS: 74 13:12:17 -97.374392 3.360240 BFGS: 75 13:12:17 -97.867535 4.024209 BFGS: 76 13:12:18 -98.387046 4.631310 BFGS: 77 13:12:18 -98.928948 5.163323 BFGS: 78 13:12:19 -99.489451 5.613168 BFGS: 79 13:12:20 -100.064544 5.982648 BFGS: 80 13:12:20 -100.650345 6.280276 BFGS: 81 13:12:21 -101.243139 6.512677 BFGS: 82 13:12:21 -101.839538 6.688276 BFGS: 83 13:12:23 -102.435882 6.810604 BFGS: 84 13:12:23 -103.028671 6.880548 BFGS: 85 13:12:24 -103.613938 6.899915 BFGS: 86 13:12:25 -104.196311 6.855100 BFGS: 87 13:12:25 -104.774258 6.747388 BFGS: 88 13:12:26 -105.345952 6.557154 BFGS: 89 13:12:27 -105.911317 6.292582 BFGS: 90 13:12:27 -106.470543 5.955716 BFGS: 91 13:12:28 -107.024572 5.550505 BFGS: 92 13:12:28 -107.575261 5.082933 BFGS: 93 13:12:29 -108.113564 4.573338 BFGS: 94 13:12:30 -108.573256 4.110179 BFGS: 95 13:12:31 -108.975633 3.697080 BFGS: 96 13:12:31 -109.336567 3.329730 BFGS: 97 13:12:32 -109.668812 3.001241 BFGS: 98 13:12:32 -109.981261 2.707179 BFGS: 99 13:12:32 -110.280339 2.531705 BFGS: 100 13:12:33 -110.570885 2.564745 BFGS: 101 13:12:34 -110.856912 2.598203 BFGS: 102 13:12:34 -111.141316 2.632965 BFGS: 103 13:12:35 -111.425988 2.667025 BFGS: 104 13:12:35 -111.711863 2.700626 BFGS: 105 13:12:36 -111.999568 2.736223 BFGS: 106 13:12:36 -112.289760 2.772294 BFGS: 107 13:12:38 -112.583397 2.812054 BFGS: 108 13:12:38 -112.881190 2.852430 BFGS: 109 13:12:38 -113.184486 2.955794 BFGS: 110 13:12:39 -113.494404 3.170008 BFGS: 111 13:12:40 -113.812753 3.391400 BFGS: 112 13:12:40 -114.141330 3.619939 BFGS: 113 13:12:41 -114.483164 3.855531 BFGS: 114 13:12:41 -114.841886 4.097462 BFGS: 115 13:12:42 -115.223188 4.344640 BFGS: 116 13:12:42 -115.635399 4.594831 BFGS: 117 13:12:44 -116.091891 4.844574 BFGS: 118 13:12:44 -116.613990 5.085173 BFGS: 119 13:12:45 -117.237849 5.303005 BFGS: 120 13:12:45 -117.971187 5.473578 BFGS: 121 13:12:46 -118.763541 5.558639 BFGS: 122 13:12:47 -119.632725 5.583637 BFGS: 123 13:12:48 -120.590613 5.808578 BFGS: 124 13:12:48 -121.540608 6.292734 BFGS: 125 13:12:49 -122.478106 6.688650 BFGS: 126 13:12:50 -123.399561 6.997490 BFGS: 127 13:12:50 -124.302144 7.224786 BFGS: 128 13:12:51 -125.183569 7.377159 BFGS: 129 13:12:52 -126.040069 7.459797 BFGS: 130 13:12:53 -126.865654 7.483584 BFGS: 131 13:12:54 -127.793089 7.349819 BFGS: 132 13:12:54 -128.689371 7.139399 BFGS: 133 13:12:55 -129.578819 6.847048 BFGS: 134 13:12:55 -130.482379 6.476689 BFGS: 135 13:12:56 -131.380123 6.051189 BFGS: 136 13:12:57 -132.120846 5.686811 BFGS: 137 13:12:58 -132.754436 5.389633 BFGS: 138 13:12:58 -133.311856 5.330285 BFGS: 139 13:12:59 -133.805771 5.275835 BFGS: 140 13:13:00 -134.249135 5.218159 BFGS: 141 13:13:00 -134.714381 5.160043 BFGS: 142 13:13:01 -135.210756 5.097055 BFGS: 143 13:13:02 -135.752715 5.024742 BFGS: 144 13:13:03 -136.353846 5.028313 BFGS: 145 13:13:03 -137.049746 5.522657 BFGS: 146 13:13:04 -137.729215 5.977333 BFGS: 147 13:13:05 -138.515552 6.507708 BFGS: 148 13:13:05 -139.397957 7.098836 BFGS: 149 13:13:05 -140.235586 7.620011 BFGS: 150 13:13:06 -140.934503 7.994432 BFGS: 151 13:13:06 -141.511735 8.247826 BFGS: 152 13:13:07 -142.006957 8.424739 BFGS: 153 13:13:08 -142.447986 8.540962 BFGS: 154 13:13:10 -142.874436 8.632946 BFGS: 155 13:13:11 -143.216156 8.638463 BFGS: 156 13:13:11 -143.551886 8.643676 BFGS: 157 13:13:12 -143.985849 8.758532 BFGS: 158 13:13:13 -144.463285 8.925591 BFGS: 159 13:13:14 -144.902213 9.048779 BFGS: 160 13:13:16 -145.358325 9.173963 BFGS: 161 13:13:17 -145.813400 9.261336 BFGS: 162 13:13:18 -146.311467 9.336074 BFGS: 163 13:13:19 -146.851178 9.362962 BFGS: 164 13:13:20 -147.502537 9.338314 BFGS: 165 13:13:21 -148.247011 9.323767 BFGS: 166 13:13:22 -148.928907 10.162020 BFGS: 167 13:13:23 -149.537618 11.138781 BFGS: 168 13:13:24 -150.151562 11.645330 BFGS: 169 13:13:25 -150.705775 12.416872 BFGS: 170 13:13:26 -151.402171 12.740907 BFGS: 171 13:13:26 -152.111555 13.194327 BFGS: 172 13:13:27 -152.878157 13.502410 BFGS: 173 13:13:28 -153.698260 13.734371 BFGS: 174 13:13:28 -154.571165 13.821912 BFGS: 175 13:13:29 -155.428631 13.759820 BFGS: 176 13:13:30 -156.196806 13.577316 BFGS: 177 13:13:31 -156.928360 13.312148 BFGS: 178 13:13:32 -157.661725 13.173602 BFGS: 179 13:13:33 -158.409299 12.949514 BFGS: 180 13:13:34 -159.181550 12.622649 BFGS: 181 13:13:34 -159.990724 12.189328 BFGS: 182 13:13:35 -160.846704 11.653116 BFGS: 183 13:13:36 -161.739334 11.051120 BFGS: 184 13:13:37 -162.706277 10.399485 BFGS: 185 13:13:38 -163.806096 9.710664 BFGS: 186 13:13:38 -164.884890 9.086473 BFGS: 187 13:13:40 -165.801690 8.583792 BFGS: 188 13:13:40 -166.606621 8.157695 BFGS: 189 13:13:41 -167.334044 8.141897 BFGS: 190 13:13:42 -168.006186 8.837438 BFGS: 191 13:13:42 -168.656356 9.617236 BFGS: 192 13:13:43 -169.358556 10.492207 BFGS: 193 13:13:44 -170.439068 12.361611 BFGS: 194 13:13:45 -171.261217 13.240465 BFGS: 195 13:13:46 -172.197167 14.099423 BFGS: 196 13:13:47 -173.255713 15.065659 BFGS: 197 13:13:48 -174.222650 15.656224 BFGS: 198 13:13:49 -175.059883 16.086816 BFGS: 199 13:13:50 -175.779649 16.251436 BFGS: 200 13:13:50 -176.407249 16.368738 BFGS: 201 13:13:51 -176.961251 16.387462 BFGS: 202 13:13:52 -177.461223 16.410236 BFGS: 203 13:13:52 -177.919177 16.390228 BFGS: 204 13:13:52 -178.346500 16.381280 BFGS: 205 13:13:54 -178.749773 16.356448 BFGS: 206 13:13:55 -179.134450 16.335828 BFGS: 207 13:13:56 -179.504343 16.311590 BFGS: 208 13:13:57 -179.862024 16.290330 BFGS: 209 13:13:58 -180.210291 16.268806 BFGS: 210 13:13:59 -180.545487 16.234453 BFGS: 211 13:14:00 -180.865940 16.203522 BFGS: 212 13:14:00 -181.174467 16.162004 BFGS: 213 13:14:01 -181.473828 16.120926 BFGS: 214 13:14:02 -181.768225 16.072968 BFGS: 215 13:14:02 -182.060963 16.025141 BFGS: 216 13:14:03 -182.354637 15.972917 BFGS: 217 13:14:04 -182.652756 15.920165 BFGS: 218 13:14:05 -182.957243 15.869664 BFGS: 219 13:14:07 -183.263135 15.817443 BFGS: 220 13:14:08 -183.614902 15.905896 BFGS: 221 13:14:08 -183.960911 15.894296 BFGS: 222 13:14:09 -184.401867 16.114813 BFGS: 223 13:14:10 -184.746451 15.903124 BFGS: 224 13:14:11 -185.088567 15.761454 BFGS: 225 13:14:11 -185.428472 15.610011 BFGS: 226 13:14:12 -185.767430 15.456371 BFGS: 227 13:14:13 -186.104070 15.298907 BFGS: 228 13:14:15 -186.441967 15.132832 BFGS: 229 13:14:15 -186.780915 14.955193 BFGS: 230 13:14:15 -187.121544 14.768918 BFGS: 231 13:14:17 -187.467077 14.567116 BFGS: 232 13:14:18 -187.816456 14.348112 BFGS: 233 13:14:19 -188.173497 14.113615 BFGS: 234 13:14:19 -188.539557 13.862683 BFGS: 235 13:14:21 -188.916937 13.585275 BFGS: 236 13:14:22 -189.307231 13.283149 BFGS: 237 13:14:23 -189.711052 12.955033 BFGS: 238 13:14:24 -190.129413 12.600461 BFGS: 239 13:14:25 -190.562963 12.209188 BFGS: 240 13:14:26 -191.010657 11.779599 BFGS: 241 13:14:27 -191.471328 11.307934 BFGS: 242 13:14:28 -191.943354 10.790295 BFGS: 243 13:14:29 -192.421303 10.228741 BFGS: 244 13:14:30 -192.905401 9.613048 BFGS: 245 13:14:31 -193.392992 8.935491 BFGS: 246 13:14:33 -193.881258 8.195664 BFGS: 247 13:14:34 -194.367915 7.755522 BFGS: 248 13:14:34 -194.852306 7.747833 BFGS: 249 13:14:36 -195.335462 7.862209 BFGS: 250 13:14:38 -195.826527 7.925258 BFGS: 251 13:14:39 -196.333962 8.007131 BFGS: 252 13:14:40 -196.868363 8.101916 BFGS: 253 13:14:40 -197.444426 8.197026 BFGS: 254 13:14:41 -198.081034 8.287995 BFGS: 255 13:14:42 -198.714646 8.343234 BFGS: 256 13:14:44 -199.315594 8.333406 BFGS: 257 13:14:44 -199.919499 8.293262 BFGS: 258 13:14:46 -200.546088 8.237484 BFGS: 259 13:14:47 -201.206044 8.761447 BFGS: 260 13:14:48 -201.908510 9.688282 BFGS: 261 13:14:49 -202.631175 10.206259 BFGS: 262 13:14:50 -203.366301 10.840049 BFGS: 263 13:14:51 -204.119810 10.823268 BFGS: 264 13:14:52 -204.878663 11.119258 BFGS: 265 13:14:53 -205.659901 11.186479 BFGS: 266 13:14:54 -206.449267 11.001974 BFGS: 267 13:14:55 -207.238201 10.929891 BFGS: 268 13:14:56 -208.029865 10.637798 BFGS: 269 13:14:57 -208.814251 10.405773 BFGS: 270 13:14:57 -209.591507 10.081785 BFGS: 271 13:14:58 -210.357571 9.775128 BFGS: 272 13:14:59 -211.111783 9.445724 BFGS: 273 13:14:59 -211.845079 9.126358 BFGS: 274 13:14:59 -212.554073 8.814647 BFGS: 275 13:15:00 -213.239911 8.515725 BFGS: 276 13:15:01 -213.903946 8.228287 BFGS: 277 13:15:03 -214.547723 7.952538 BFGS: 278 13:15:04 -215.173421 7.696406 BFGS: 279 13:15:06 -215.783987 7.439463 BFGS: 280 13:15:07 -216.381266 7.187148 BFGS: 281 13:15:07 -216.968985 7.459012 BFGS: 282 13:15:09 -217.550079 7.755009 BFGS: 283 13:15:10 -218.127014 8.018640 BFGS: 284 13:15:12 -218.702876 8.240591 BFGS: 285 13:15:14 -219.278855 8.413497 BFGS: 286 13:15:15 -219.855640 8.530945 BFGS: 287 13:15:16 -220.432686 8.593140 BFGS: 288 13:15:16 -221.008182 8.590878 BFGS: 289 13:15:17 -221.578420 8.529447 BFGS: 290 13:15:18 -222.139857 8.410670 BFGS: 291 13:15:19 -222.688820 8.237144 BFGS: 292 13:15:20 -223.222460 8.012658 BFGS: 293 13:15:21 -223.738858 7.743533 BFGS: 294 13:15:22 -224.236894 7.437015 BFGS: 295 13:15:23 -224.716571 7.100841 BFGS: 296 13:15:24 -225.177817 6.742315 BFGS: 297 13:15:25 -225.621264 6.369297 BFGS: 298 13:15:25 -226.047499 5.989546 BFGS: 299 13:15:27 -226.457432 5.609902 BFGS: 300 13:15:28 -226.851737 5.237757 BFGS: 301 13:15:31 -227.231135 4.923011 BFGS: 302 13:15:31 -227.596324 4.854723 BFGS: 303 13:15:32 -227.947592 4.763908 BFGS: 304 13:15:33 -228.284596 4.638428 BFGS: 305 13:15:34 -228.607178 4.477026 BFGS: 306 13:15:35 -228.915656 4.391322 BFGS: 307 13:15:36 -229.211794 4.434644 BFGS: 308 13:15:37 -229.501462 4.400286 BFGS: 309 13:15:38 -229.796530 4.281460 BFGS: 310 13:15:39 -230.091399 4.197828 BFGS: 311 13:15:41 -230.380090 4.220247 BFGS: 312 13:15:42 -230.671094 4.248053 BFGS: 313 13:15:43 -230.962836 4.282133 BFGS: 314 13:15:43 -231.247931 4.377015 BFGS: 315 13:15:44 -231.557449 4.505968 BFGS: 316 13:15:46 -231.919850 4.661365 BFGS: 317 13:15:47 -232.307927 4.850017 BFGS: 318 13:15:48 -232.709857 5.054906 BFGS: 319 13:15:49 -233.146894 5.286767 BFGS: 320 13:15:50 -233.625613 5.554076 BFGS: 321 13:15:50 -234.146379 5.863950 BFGS: 322 13:15:50 -234.703211 6.224515 BFGS: 323 13:15:51 -235.245290 6.613645 BFGS: 324 13:15:53 -235.738415 7.010937 BFGS: 325 13:15:55 -236.179875 7.895260 BFGS: 326 13:15:57 -236.514682 8.744692 BFGS: 327 13:15:57 -236.860060 9.496932 BFGS: 328 13:15:57 -237.200186 10.244788 BFGS: 329 13:15:58 -237.550117 11.000040 BFGS: 330 13:15:59 -237.917814 11.777784 BFGS: 331 13:16:01 -238.321847 12.596489 BFGS: 332 13:16:02 -238.772368 13.473090 BFGS: 333 13:16:03 -239.277418 14.414412 BFGS: 334 13:16:03 -239.844514 15.420566 BFGS: 335 13:16:04 -240.476188 16.469689 BFGS: 336 13:16:04 -241.087613 17.376691 BFGS: 337 13:16:04 -241.696020 18.128761 BFGS: 338 13:16:05 -242.320157 18.718830 BFGS: 339 13:16:06 -242.978813 19.137988 BFGS: 340 13:16:08 -243.694322 19.381326 BFGS: 341 13:16:09 -244.429771 19.428364 BFGS: 342 13:16:09 -245.179023 19.307770 BFGS: 343 13:16:10 -245.948573 19.052057 BFGS: 344 13:16:11 -246.740280 18.697369 BFGS: 345 13:16:12 -247.498833 18.291635 BFGS: 346 13:16:13 -248.228335 17.864708 BFGS: 347 13:16:14 -248.950103 17.548415 BFGS: 348 13:16:16 -249.677638 17.513429 BFGS: 349 13:16:16 -250.422986 17.441375 BFGS: 350 13:16:17 -251.194094 17.320639 BFGS: 351 13:16:18 -252.001193 17.142354 BFGS: 352 13:16:19 -252.852349 16.889858 BFGS: 353 13:16:20 -253.696966 16.561299 BFGS: 354 13:16:22 -254.488876 16.171686 BFGS: 355 13:16:23 -255.252371 15.737962 BFGS: 356 13:16:24 -256.012184 15.250447 BFGS: 357 13:16:25 -256.788938 14.714320 BFGS: 358 13:16:27 -257.469898 14.213367 BFGS: 359 13:16:28 -258.093497 13.726585 BFGS: 360 13:16:29 -258.680897 13.236296 BFGS: 361 13:16:30 -259.245389 12.728831 BFGS: 362 13:16:31 -259.795046 12.197629 BFGS: 363 13:16:33 -260.336138 11.635203 BFGS: 364 13:16:34 -260.873950 11.042844 BFGS: 365 13:16:37 -261.411775 10.430953 BFGS: 366 13:16:38 -261.953314 9.805741 BFGS: 367 13:16:38 -262.499522 9.178396 BFGS: 368 13:16:39 -263.047075 8.567429 BFGS: 369 13:16:41 -263.578914 7.999442 BFGS: 370 13:16:43 -264.098108 8.060703 BFGS: 371 13:16:43 -264.603587 8.297296 BFGS: 372 13:16:44 -265.094242 8.460210 BFGS: 373 13:16:45 -265.566189 8.550049 BFGS: 374 13:16:47 -266.013996 8.554100 BFGS: 375 13:16:47 -266.431307 8.450239 BFGS: 376 13:16:48 -266.791769 8.205180 BFGS: 377 13:16:50 -267.099419 7.772205 BFGS: 378 13:16:51 -267.372141 7.170881 BFGS: 379 13:16:52 -267.644254 6.632568 BFGS: 380 13:16:52 -267.900857 5.914102 BFGS: 381 13:16:54 -268.192742 5.043312 BFGS: 382 13:16:55 -268.482180 4.277753 BFGS: 383 13:16:55 -268.742731 4.162270 BFGS: 384 13:16:57 -268.988700 4.257506 BFGS: 385 13:16:57 -269.223460 4.265685 BFGS: 386 13:16:58 -269.449123 4.190295 BFGS: 387 13:16:58 -269.669276 4.029351 BFGS: 388 13:16:59 -269.891008 3.772209 BFGS: 389 13:17:00 -270.113870 3.661628 BFGS: 390 13:17:00 -270.338616 4.072773 BFGS: 391 13:17:02 -270.584067 4.089085 BFGS: 392 13:17:03 -270.840596 3.682457 BFGS: 393 13:17:03 -271.079493 3.412423 BFGS: 394 13:17:04 -271.283487 3.120420 BFGS: 395 13:17:06 -271.420487 2.927450 BFGS: 396 13:17:07 -271.656205 2.729452 BFGS: 397 13:17:08 -271.828792 2.707783 BFGS: 398 13:17:09 -271.982808 2.768920 BFGS: 399 13:17:10 -272.127460 2.874923 BFGS: 400 13:17:11 -272.263892 3.011159 BFGS: 401 13:17:11 -272.389157 3.170367 BFGS: 402 13:17:12 -272.497941 3.353578 BFGS: 403 13:17:14 -272.579510 3.552928 BFGS: 404 13:17:14 -272.629268 3.655659 BFGS: 405 13:17:15 -272.694406 3.726291 BFGS: 406 13:17:16 -272.756181 3.697921 BFGS: 407 13:17:16 -272.830978 3.559337 BFGS: 408 13:17:18 -272.887375 3.399052 BFGS: 409 13:17:19 -272.932497 3.286306 BFGS: 410 13:17:20 -272.968388 3.269673 BFGS: 411 13:17:21 -273.009254 3.333539 BFGS: 412 13:17:22 -273.048201 3.456831 BFGS: 413 13:17:23 -273.082724 3.601259 BFGS: 414 13:17:24 -273.104611 3.677174 BFGS: 415 13:17:25 -273.129268 3.703577 BFGS: 416 13:17:26 -273.162140 3.653387 BFGS: 417 13:17:27 -273.202522 3.497905 BFGS: 418 13:17:28 -273.236570 3.289124 BFGS: 419 13:17:29 -273.257823 3.120796 BFGS: 420 13:17:29 -273.270687 3.019724 BFGS: 421 13:17:31 -273.283372 2.936877 BFGS: 422 13:17:32 -273.299510 2.847967 BFGS: 423 13:17:32 -273.316170 2.779100 BFGS: 424 13:17:33 -273.328766 2.762320 BFGS: 425 13:17:35 -273.335971 2.782726 BFGS: 426 13:17:36 -273.341083 2.808804 BFGS: 427 13:17:37 -273.347180 2.838506 BFGS: 428 13:17:38 -273.355845 2.868984 BFGS: 429 13:17:38 -273.367491 2.888199 BFGS: 430 13:17:40 -273.380240 2.879434 BFGS: 431 13:17:41 -273.392356 2.843070 BFGS: 432 13:17:42 -273.402751 2.795009 BFGS: 433 13:17:43 -273.409541 2.763901 BFGS: 434 13:17:44 -273.414186 2.753783 BFGS: 435 13:17:45 -273.417799 2.756986 BFGS: 436 13:17:46 -273.420734 2.764033 BFGS: 437 13:17:48 -273.423298 2.766968 BFGS: 438 13:17:49 -273.426396 2.762612 BFGS: 439 13:17:50 -273.431088 2.748657 BFGS: 440 13:17:51 -273.438747 2.725154 BFGS: 441 13:17:51 -273.449682 2.703667 BFGS: 442 13:17:52 -273.460592 2.709852 BFGS: 443 13:17:52 -273.466707 2.749159 BFGS: 444 13:17:52 -273.468977 2.789308 BFGS: 445 13:17:54 -273.469992 2.817568 BFGS: 446 13:17:54 -273.470599 2.836617 BFGS: 447 13:17:55 -273.470970 2.846773 BFGS: 448 13:17:56 -273.471179 2.849695 BFGS: 449 13:17:57 -273.471296 2.848788 BFGS: 450 13:17:58 -273.471366 2.846478 BFGS: 451 13:17:59 -273.471421 2.843772 BFGS: 452 13:18:00 -273.471474 2.841220 BFGS: 453 13:18:00 -273.471521 2.839483 BFGS: 454 13:18:01 -273.471554 2.838848 BFGS: 455 13:18:02 -273.471580 2.838439 BFGS: 456 13:18:02 -273.471604 2.837222 BFGS: 457 13:18:04 -273.471630 2.834323 BFGS: 458 13:18:05 -273.471651 2.830189 BFGS: 459 13:18:06 -273.471661 2.826925 BFGS: 460 13:18:07 -273.471666 2.825146 BFGS: 461 13:18:08 -273.471669 2.824000 BFGS: 462 13:18:09 -273.471670 2.823407 BFGS: 463 13:18:10 -273.471670 2.822843 BFGS: 464 13:18:11 -273.471670 2.822689 BFGS: 465 13:18:12 -273.471671 2.822189 BFGS: 466 13:18:13 -273.471671 2.821964 BFGS: 467 13:18:14 -273.471672 2.821319 BFGS: 468 13:18:14 -273.471673 2.820498 BFGS: 469 13:18:16 -273.471678 2.819050 BFGS: 470 13:18:17 -273.471689 2.816756 BFGS: 471 13:18:19 -273.471718 2.812946 BFGS: 472 13:18:20 -273.471795 2.806715 BFGS: 473 13:18:21 -273.471994 2.796417 BFGS: 474 13:18:22 -273.472515 2.779343 BFGS: 475 13:18:23 -273.473878 2.750704 BFGS: 476 13:18:23 -273.477447 2.714603 BFGS: 477 13:18:24 -273.486786 2.708561 BFGS: 478 13:18:26 -273.511179 2.717431 BFGS: 479 13:18:26 -273.574557 2.779769 BFGS: 480 13:18:27 -273.715555 2.966497 BFGS: 481 13:18:27 -273.857827 3.158759 BFGS: 482 13:18:28 -274.013486 3.332817 BFGS: 483 13:18:29 -274.191578 3.496596 BFGS: 484 13:18:30 -274.387731 3.645920 BFGS: 485 13:18:30 -274.601614 3.777684 BFGS: 486 13:18:31 -274.824661 3.873034 BFGS: 487 13:18:32 -275.054223 3.916115 BFGS: 488 13:18:33 -275.275902 3.890679 BFGS: 489 13:18:33 -275.477537 3.773686 BFGS: 490 13:18:34 -275.636121 3.605494 BFGS: 491 13:18:34 -275.701728 3.332382 BFGS: 492 13:18:34 -275.707167 3.697657 BFGS: 493 13:18:36 -275.724831 3.455165 BFGS: 494 13:18:37 -275.731201 3.444903 BFGS: 495 13:18:38 -275.735884 3.495184 BFGS: 496 13:18:39 -275.736561 3.511017 BFGS: 497 13:18:40 -275.737764 3.552526 BFGS: 498 13:18:42 -275.738133 3.553071 BFGS: 499 13:18:43 -275.738914 3.545487 BFGS: 500 13:18:44 -275.740112 3.531586 BFGS: 501 13:18:44 -275.743247 3.503168 BFGS: 502 13:18:45 -275.750790 3.456943 BFGS: 503 13:18:45 -275.770342 3.369054 BFGS: 504 13:18:47 -275.819617 3.202017 BFGS: 505 13:18:48 -275.922991 2.932917 BFGS: 506 13:18:49 -276.051848 2.664402 BFGS: 507 13:18:50 -276.198274 2.420036 BFGS: 508 13:18:51 -276.357811 2.406144 BFGS: 509 13:18:51 -276.520703 2.454095 BFGS: 510 13:18:52 -276.682066 2.444437 BFGS: 511 13:18:53 -276.840446 2.387873 BFGS: 512 13:18:53 -276.994280 2.289537 BFGS: 513 13:18:54 -277.141515 2.154338 BFGS: 514 13:18:55 -277.280201 1.982341 BFGS: 515 13:18:56 -277.407897 1.777633 BFGS: 516 13:18:56 -277.522144 1.538963 BFGS: 517 13:18:57 -277.620628 1.264679 BFGS: 518 13:18:57 -277.700377 0.957173 BFGS: 519 13:18:58 -277.757996 0.613616 BFGS: 520 13:18:59 -277.790341 0.340957 BFGS: 521 13:18:59 -277.797461 0.306988 BFGS: 522 13:19:00 -277.797683 0.326384 BFGS: 523 13:19:01 -277.797952 0.333348 BFGS: 524 13:19:02 -277.798110 0.337685 BFGS: 525 13:19:02 -277.798168 0.337101 BFGS: 526 13:19:04 -277.798222 0.332726 BFGS: 527 13:19:05 -277.798254 0.329354 BFGS: 528 13:19:06 -277.798410 0.313447 BFGS: 529 13:19:08 -277.798724 0.287517 BFGS: 530 13:19:08 -277.799523 0.272282 BFGS: 531 13:19:09 -277.801270 0.270077 BFGS: 532 13:19:10 -277.804597 0.268326 BFGS: 533 13:19:11 -277.808828 0.211102 BFGS: 534 13:19:13 -277.811560 0.107726 BFGS: 535 13:19:13 -277.812255 0.072271 BFGS: 536 13:19:14 -277.812362 0.058029 BFGS: 537 13:19:14 -277.812401 0.061446 BFGS: 538 13:19:15 -277.812419 0.073301 BFGS: 539 13:19:16 -277.812426 0.077506 BFGS: 540 13:19:16 -277.812434 0.084483 BFGS: 541 13:19:17 -277.812438 0.085945 BFGS: 542 13:19:17 -277.812456 0.087892 BFGS: 543 13:19:19 -277.812489 0.087374 BFGS: 544 13:19:19 -277.812571 0.081029 BFGS: 545 13:19:20 -277.812722 0.063053 BFGS: 546 13:19:21 -277.812925 0.043448 BFGS: 547 13:19:22 -277.813060 0.021716 BFGS: 548 13:19:23 -277.813094 0.007200 BFGS: 549 13:19:24 -277.813097 0.002013 BFGS: 550 13:19:25 -277.813097 0.002249 BFGS: 551 13:19:26 -277.813097 0.002259 BFGS: 552 13:19:28 -277.813097 0.002226 BFGS: 553 13:19:28 -277.813097 0.002194 BFGS: 554 13:19:29 -277.813097 0.002158 BFGS: 555 13:19:31 -277.813097 0.002154 BFGS: 556 13:19:31 -277.813097 0.002122 BFGS: 557 13:19:32 -277.813097 0.002100 BFGS: 558 13:19:34 -277.813097 0.002047 BFGS: 559 13:19:34 -277.813097 0.001970 BFGS: 560 13:19:36 -277.813097 0.001829 BFGS: 561 13:19:36 -277.813097 0.001730 BFGS: 562 13:19:37 -277.813097 0.002053 BFGS: 563 13:19:37 -277.813097 0.002264 BFGS: 564 13:19:38 -277.813097 0.001965 BFGS: 565 13:19:39 -277.813097 0.001018 BFGS: 566 13:19:39 -277.813097 0.000243 BFGS: 567 13:19:40 -277.813097 0.000040 BFGS: 568 13:19:40 -277.813097 0.000003 BFGS: 569 13:19:41 -277.813097 0.000000 BFGS: 570 13:19:41 -277.813097 0.000000 BFGS: 571 13:19:42 -277.813097 0.000000 BFGS: 572 13:19:42 -277.813097 0.000000 BFGS: 573 13:19:43 -277.813097 0.000000 Minimization converged after 573 steps. Maximum force component: 1.2119701858613217e-08 eV/Angstrom Maximum stress component: 1.500698101855314e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.33333330e-01 6.66666670e-01 1.43380953e-01] [3.33333330e-01 6.66666670e-01 3.20729718e-01] [3.33333330e-01 6.66666670e-01 4.97150706e-01] [3.33333330e-01 6.66666670e-01 9.65525739e-01] [3.33333330e-01 6.66666670e-01 6.73022474e-01] [9.99999997e-01 3.33333352e-09 8.09189866e-01] [9.99999997e-01 3.33333352e-09 9.90348811e-01] [9.99999997e-01 3.33333352e-09 6.32743689e-01] [9.99999997e-01 3.33333352e-09 2.74194194e-01] [9.99999997e-01 3.33333352e-09 4.51424232e-01] [6.66666663e-01 3.33333337e-01 1.30777174e-02] [6.66666663e-01 3.33333337e-01 2.96268905e-01] [6.66666663e-01 3.33333337e-01 4.75638162e-01] [6.66666663e-01 3.33333337e-01 8.39078965e-01] [3.33333330e-01 6.66666670e-01 8.70353401e-01] [3.33333330e-01 6.66666670e-01 5.85376856e-01] [3.33333330e-01 6.66666670e-01 4.11515903e-01] [3.33333330e-01 6.66666670e-01 2.32911550e-01] [3.33333330e-01 6.66666670e-01 5.37230530e-02] [9.99999997e-01 3.33333352e-09 9.00169291e-01] [9.99999997e-01 3.33333352e-09 7.19222644e-01] [9.99999997e-01 3.33333352e-09 1.84025578e-01] [9.99999997e-01 3.33333352e-09 3.60140378e-01] [9.99999997e-01 3.33333352e-09 5.40067158e-01] [6.66666663e-01 3.33333337e-01 3.85946686e-01] [6.66666663e-01 3.33333337e-01 1.03035301e-01] [6.66666663e-01 3.33333337e-01 7.51665807e-01] [6.66666663e-01 3.33333337e-01 9.27646230e-01]] cellpar = Cell([[3.3841841007034574, -7.951230936003637e-17, 3.3014303297305323e-16], [-1.6920920503517287, 2.9307894022925964, 1.0807099492190052e-14], [3.528832257551661e-15, 1.419282527663058e-13, 24.265665890834732]]) forces = [[ 2.77028968e-25 1.11419967e-23 1.90496229e-09] [ 1.26456250e-24 5.08602091e-23 8.69563893e-09] [ 7.83878548e-25 3.15272885e-23 5.39026328e-09] [ 1.00767426e-24 4.05282645e-23 6.92917235e-09] [ 5.21994333e-25 2.09944078e-23 3.58944239e-09] [ 8.35462062e-25 3.36019573e-23 5.74497221e-09] [-7.65169994e-25 -3.07748378e-23 -5.26161576e-09] [ 1.65855191e-24 6.67063091e-23 1.14048681e-08] [ 1.28922547e-24 5.18522873e-23 8.86525589e-09] [-9.74294632e-25 -3.91869189e-23 -6.69983646e-09] [-1.06875484e-24 -4.29849014e-23 -7.34918689e-09] [-4.42229217e-25 -1.77862861e-23 -3.04094546e-09] [-5.96329852e-26 -2.39841533e-24 -4.10060323e-10] [-1.36381986e-24 -5.48523014e-23 -9.37817237e-09] [ 4.38092902e-25 1.76199251e-23 3.01250250e-09] [-6.87664202e-25 -2.76575852e-23 -4.72865485e-09] [-1.61546953e-25 -6.49735525e-24 -1.11086164e-09] [-1.47417651e-24 -5.92908026e-23 -1.01370289e-08] [-3.32109235e-25 -1.33573035e-23 -2.28371630e-09] [ 2.92329858e-25 1.17573925e-23 2.01017734e-09] [-1.64884558e-24 -6.63159197e-23 -1.13381228e-08] [ 1.95769327e-25 7.87376574e-24 1.34618841e-09] [ 9.55806680e-26 3.84421707e-24 6.57251007e-10] [-1.37437089e-24 -5.52754894e-23 -9.45052961e-09] [ 3.48793293e-25 1.40283298e-23 2.39844257e-09] [ 3.21296240e-25 1.29224091e-23 2.20936180e-09] [-7.40134974e-25 -2.97679391e-23 -5.08946492e-09] [ 1.76250654e-24 7.08873235e-23 1.21197019e-08]] stress = [-1.50069810e-10 -1.50069810e-10 -7.53825702e-11 1.25766192e-24 -1.40042587e-25 3.63313443e-26] energy per atom = -9.92189633707641 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.33333333 0.66666667 0.19646503] [0.33333333 0.66666667 0.41074495] [0.33333333 0.66666667 0.98217455] [0.33333333 0.66666667 0.83928875] [0.33333333 0.66666667 0.62503557] [0. 0. 0.76782845] [0. 0. 0.91071072] [0. 0. 0.48213774] [0. 0. 0.05356908] [0. 0. 0.33925157] [0.66666667 0.33333333 0.69642963] [0.66666667 0.33333333 0.55353743] [0.66666667 0.33333333 0.26785561] [0.66666667 0.33333333 0.12496614] [0.33333333 0.66666667 0.92857823] [0.33333333 0.66666667 0.35713972] [0.33333333 0.66666667 0.14286466] [0.33333333 0.66666667 0.57142428] [0.33333333 0.66666667 0.78570715] [0. 0. 0.7142873 ] [0. 0. 0.85713639] [0. 0. 0.42857506] [0. 0. 0. ] [0. 0. 0.28571056] [0.66666667 0.33333333 0.21429918] [0.66666667 0.33333333 0.49999847] [0.66666667 0.33333333 0.07141933] [0.66666667 0.33333333 0.64286025]] spacegroup = 156 cell = [[3.7988, 0, 0], [-1.8994, 3.2898573038963, 0], [0, 0, 43.4766]] ========================================= Step Time Energy fmax BFGS: 0 13:19:59 -81.281715 3.258337 BFGS: 1 13:20:00 -81.725846 3.239580 BFGS: 2 13:20:00 -82.200167 3.218133 BFGS: 3 13:20:00 -82.671352 3.195219 BFGS: 4 13:20:01 -83.139111 3.170732 BFGS: 5 13:20:02 -83.603146 3.144569 BFGS: 6 13:20:02 -84.063157 3.116630 BFGS: 7 13:20:02 -84.518836 3.086820 BFGS: 8 13:20:02 -84.969868 3.055047 BFGS: 9 13:20:02 -85.416678 3.021220 BFGS: 10 13:20:02 -85.861955 3.000272 BFGS: 11 13:20:03 -86.300864 2.964274 BFGS: 12 13:20:04 -86.733941 2.926197 BFGS: 13 13:20:04 -87.160564 2.883758 BFGS: 14 13:20:04 -87.580464 2.838705 BFGS: 15 13:20:04 -87.993272 2.790993 BFGS: 16 13:20:05 -88.398599 2.740558 BFGS: 17 13:20:05 -88.796040 2.687327 BFGS: 18 13:20:06 -89.185173 2.631217 BFGS: 19 13:20:06 -89.565563 2.572137 BFGS: 20 13:20:07 -89.936755 2.509994 BFGS: 21 13:20:08 -90.298283 2.444686 BFGS: 22 13:20:08 -90.649680 2.376820 BFGS: 23 13:20:09 -90.990470 2.304885 BFGS: 24 13:20:09 -91.320100 2.229474 BFGS: 25 13:20:09 -91.638038 2.150474 BFGS: 26 13:20:10 -91.943737 2.067772 BFGS: 27 13:20:11 -92.236634 1.981254 BFGS: 28 13:20:11 -92.516147 1.890803 BFGS: 29 13:20:12 -92.781683 1.796908 BFGS: 30 13:20:13 -93.032932 1.700280 BFGS: 31 13:20:13 -93.269094 1.597778 BFGS: 32 13:20:14 -93.489362 1.490591 BFGS: 33 13:20:14 -93.693097 1.378814 BFGS: 34 13:20:14 -93.879631 1.262401 BFGS: 35 13:20:15 -94.048280 1.141269 BFGS: 36 13:20:15 -94.198348 1.015335 BFGS: 37 13:20:16 -94.329134 0.884537 BFGS: 38 13:20:17 -94.439976 0.749172 BFGS: 39 13:20:18 -94.530218 0.608644 BFGS: 40 13:20:19 -94.599130 0.463304 BFGS: 41 13:20:20 -94.646124 0.313551 BFGS: 42 13:20:20 -94.670777 0.160322 BFGS: 43 13:20:21 -94.674903 0.064957 BFGS: 44 13:20:21 -94.675027 0.067470 BFGS: 45 13:20:22 -94.683199 0.191106 BFGS: 46 13:20:23 -94.689819 0.315526 BFGS: 47 13:20:24 -94.705208 0.291690 BFGS: 48 13:20:25 -94.720637 0.270793 BFGS: 49 13:20:26 -94.737372 0.267414 BFGS: 50 13:20:26 -94.757146 0.284495 BFGS: 51 13:20:26 -94.781195 0.315626 BFGS: 52 13:20:27 -94.809850 0.356952 BFGS: 53 13:20:27 -94.843104 0.405473 BFGS: 54 13:20:28 -94.880801 0.459531 BFGS: 55 13:20:29 -94.922721 0.514167 BFGS: 56 13:20:30 -94.968753 0.570595 BFGS: 57 13:20:30 -95.018786 0.627657 BFGS: 58 13:20:30 -95.072749 0.685162 BFGS: 59 13:20:30 -95.130587 0.742814 BFGS: 60 13:20:30 -95.192282 0.800750 BFGS: 61 13:20:30 -95.257812 0.858946 BFGS: 62 13:20:31 -95.327165 0.917460 BFGS: 63 13:20:31 -95.400324 0.976224 BFGS: 64 13:20:32 -95.477311 1.035361 BFGS: 65 13:20:32 -95.558113 1.094889 BFGS: 66 13:20:33 -95.642728 1.154790 BFGS: 67 13:20:34 -95.731176 1.215097 BFGS: 68 13:20:34 -95.823543 1.277266 BFGS: 69 13:20:34 -95.919737 1.338659 BFGS: 70 13:20:35 -96.019875 1.400361 BFGS: 71 13:20:36 -96.124026 1.464026 BFGS: 72 13:20:36 -96.232094 1.527057 BFGS: 73 13:20:37 -96.344204 1.590498 BFGS: 74 13:20:37 -96.460377 1.654558 BFGS: 75 13:20:38 -96.580665 1.720706 BFGS: 76 13:20:38 -96.705050 1.786260 BFGS: 77 13:20:39 -96.833677 1.852378 BFGS: 78 13:20:39 -96.966575 1.919224 BFGS: 79 13:20:39 -97.103794 1.986844 BFGS: 80 13:20:40 -97.245414 2.056691 BFGS: 81 13:20:41 -97.391428 2.126057 BFGS: 82 13:20:41 -97.542034 2.196143 BFGS: 83 13:20:42 -97.697289 2.267091 BFGS: 84 13:20:43 -97.857298 2.339668 BFGS: 85 13:20:44 -98.022104 2.413236 BFGS: 86 13:20:45 -98.191812 2.487046 BFGS: 87 13:20:46 -98.366638 2.561801 BFGS: 88 13:20:46 -98.546705 2.638043 BFGS: 89 13:20:46 -98.732152 2.715132 BFGS: 90 13:20:46 -98.923119 2.793058 BFGS: 91 13:20:47 -99.119800 2.872333 BFGS: 92 13:20:47 -99.322436 2.954104 BFGS: 93 13:20:48 -99.531146 3.035220 BFGS: 94 13:20:48 -99.746301 3.118775 BFGS: 95 13:20:48 -99.968087 3.202309 BFGS: 96 13:20:49 -100.196854 3.288308 BFGS: 97 13:20:50 -100.432875 3.374285 BFGS: 98 13:20:51 -100.676570 3.461859 BFGS: 99 13:20:51 -100.928327 3.550602 BFGS: 100 13:20:52 -101.188570 3.640390 BFGS: 101 13:20:52 -101.457787 3.731243 BFGS: 102 13:20:52 -101.736557 3.823681 BFGS: 103 13:20:52 -102.025503 3.916915 BFGS: 104 13:20:53 -102.325248 4.010324 BFGS: 105 13:20:53 -102.636462 4.104532 BFGS: 106 13:20:54 -102.959839 4.196934 BFGS: 107 13:20:55 -103.296445 4.291452 BFGS: 108 13:20:56 -103.647333 4.383885 BFGS: 109 13:20:56 -104.012925 4.471304 BFGS: 110 13:20:56 -104.393681 4.553646 BFGS: 111 13:20:56 -104.789988 4.630680 BFGS: 112 13:20:57 -105.202274 4.698265 BFGS: 113 13:20:58 -105.631751 4.757569 BFGS: 114 13:20:59 -106.081042 4.801506 BFGS: 115 13:21:00 -106.558151 4.831169 BFGS: 116 13:21:01 -107.078586 4.849969 BFGS: 117 13:21:01 -107.651419 4.861114 BFGS: 118 13:21:02 -108.246333 4.865530 BFGS: 119 13:21:02 -108.753315 4.835675 BFGS: 120 13:21:02 -109.339751 4.822031 BFGS: 121 13:21:04 -109.826545 4.756175 BFGS: 122 13:21:04 -110.495626 4.751508 BFGS: 123 13:21:05 -111.279119 4.763068 BFGS: 124 13:21:05 -112.124393 4.767408 BFGS: 125 13:21:06 -113.031647 4.766236 BFGS: 126 13:21:06 -113.984979 4.753796 BFGS: 127 13:21:06 -114.951104 4.718536 BFGS: 128 13:21:07 -115.789463 4.638859 BFGS: 129 13:21:07 -116.602793 4.645769 BFGS: 130 13:21:08 -117.362402 4.826123 BFGS: 131 13:21:09 -118.049493 4.981710 BFGS: 132 13:21:10 -118.662417 5.122601 BFGS: 133 13:21:10 -119.212407 5.253435 BFGS: 134 13:21:11 -119.714464 5.373781 BFGS: 135 13:21:11 -120.182288 5.482732 BFGS: 136 13:21:12 -120.626564 5.579843 BFGS: 137 13:21:13 -121.054974 5.667245 BFGS: 138 13:21:13 -121.472693 5.743084 BFGS: 139 13:21:14 -121.884472 5.810468 BFGS: 140 13:21:14 -122.292349 5.870226 BFGS: 141 13:21:15 -122.699347 5.923541 BFGS: 142 13:21:16 -123.106464 5.970957 BFGS: 143 13:21:17 -123.514598 6.013401 BFGS: 144 13:21:17 -123.925320 6.050848 BFGS: 145 13:21:18 -124.339164 6.083732 BFGS: 146 13:21:19 -124.756537 6.119573 BFGS: 147 13:21:19 -125.178237 6.142992 BFGS: 148 13:21:21 -125.603609 6.163086 BFGS: 149 13:21:21 -126.033029 6.179703 BFGS: 150 13:21:22 -126.466537 6.192985 BFGS: 151 13:21:22 -126.904048 6.202798 BFGS: 152 13:21:23 -127.345645 6.209346 BFGS: 153 13:21:24 -127.791383 6.212365 BFGS: 154 13:21:25 -128.241156 6.212087 BFGS: 155 13:21:26 -128.695238 6.208317 BFGS: 156 13:21:26 -129.152490 6.201441 BFGS: 157 13:21:27 -129.614587 6.191027 BFGS: 158 13:21:28 -130.081460 6.176630 BFGS: 159 13:21:29 -130.557505 6.155063 BFGS: 160 13:21:29 -131.037195 6.129299 BFGS: 161 13:21:29 -131.522029 6.100527 BFGS: 162 13:21:29 -132.011381 6.068724 BFGS: 163 13:21:30 -132.506795 6.045492 BFGS: 164 13:21:31 -133.004878 6.005110 BFGS: 165 13:21:32 -133.510105 5.961155 BFGS: 166 13:21:32 -134.019637 5.914509 BFGS: 167 13:21:33 -134.537064 5.862193 BFGS: 168 13:21:34 -135.058547 5.840451 BFGS: 169 13:21:34 -135.588157 5.952513 BFGS: 170 13:21:35 -136.123288 6.044227 BFGS: 171 13:21:36 -136.666540 6.149988 BFGS: 172 13:21:37 -137.215620 6.238610 BFGS: 173 13:21:37 -137.772135 6.339893 BFGS: 174 13:21:38 -138.335113 6.424423 BFGS: 175 13:21:38 -138.906071 6.517186 BFGS: 176 13:21:39 -139.483586 6.597433 BFGS: 177 13:21:40 -140.068919 6.682377 BFGS: 178 13:21:41 -140.661135 6.758050 BFGS: 179 13:21:41 -141.261873 6.835827 BFGS: 180 13:21:43 -141.869493 6.905621 BFGS: 181 13:21:44 -142.485769 6.977604 BFGS: 182 13:21:44 -143.109463 7.040774 BFGS: 183 13:21:44 -143.741304 7.104671 BFGS: 184 13:21:46 -144.381206 7.162338 BFGS: 185 13:21:46 -145.030992 7.219320 BFGS: 186 13:21:47 -145.689042 7.269999 BFGS: 187 13:21:48 -146.357825 7.319353 BFGS: 188 13:21:49 -147.034414 7.363501 BFGS: 189 13:21:49 -147.722928 7.406238 BFGS: 190 13:21:50 -148.421119 7.445201 BFGS: 191 13:21:51 -149.132946 7.478865 BFGS: 192 13:21:52 -149.855401 7.510501 BFGS: 193 13:21:52 -150.592902 7.536672 BFGS: 194 13:21:53 -151.342891 7.562203 BFGS: 195 13:21:54 -152.109542 7.581310 BFGS: 196 13:21:55 -152.891015 7.601032 BFGS: 197 13:21:56 -153.690664 7.613821 BFGS: 198 13:21:57 -154.507174 7.629242 BFGS: 199 13:21:57 -155.342214 7.637016 BFGS: 200 13:21:58 -156.193436 7.647577 BFGS: 201 13:21:58 -157.058931 7.656254 BFGS: 202 13:21:59 -157.934134 7.668263 BFGS: 203 13:21:59 -158.813880 7.660981 BFGS: 204 13:21:59 -159.582485 7.615538 BFGS: 205 13:21:59 -160.406036 7.666652 BFGS: 206 13:22:00 -161.138482 10.346943 BFGS: 207 13:22:01 -162.025555 9.772587 BFGS: 208 13:22:01 -162.904856 9.259665 BFGS: 209 13:22:02 -163.777253 8.744521 BFGS: 210 13:22:02 -164.653800 8.217627 BFGS: 211 13:22:02 -165.540594 7.742553 BFGS: 212 13:22:02 -166.419873 7.644631 BFGS: 213 13:22:02 -167.269243 7.573814 BFGS: 214 13:22:02 -168.097534 7.700085 BFGS: 215 13:22:02 -168.915237 7.842362 BFGS: 216 13:22:02 -169.739734 8.003533 BFGS: 217 13:22:03 -170.580655 8.167706 BFGS: 218 13:22:04 -171.445678 8.330987 BFGS: 219 13:22:06 -172.329842 8.493392 BFGS: 220 13:22:06 -173.204727 8.635788 BFGS: 221 13:22:07 -174.081001 8.792003 BFGS: 222 13:22:09 -174.952560 8.920319 BFGS: 223 13:22:10 -175.841314 9.368565 BFGS: 224 13:22:10 -176.723794 10.101031 BFGS: 225 13:22:11 -177.650658 10.678200 BFGS: 226 13:22:11 -178.546904 11.365731 BFGS: 227 13:22:12 -179.534924 11.775508 BFGS: 228 13:22:12 -180.469724 12.369896 BFGS: 229 13:22:14 -181.427057 12.715255 BFGS: 230 13:22:14 -182.399073 13.108192 BFGS: 231 13:22:15 -183.323479 13.377781 BFGS: 232 13:22:16 -184.243378 13.618267 BFGS: 233 13:22:17 -185.142427 13.784029 BFGS: 234 13:22:17 -186.034954 13.921556 BFGS: 235 13:22:18 -186.916197 14.013172 BFGS: 236 13:22:18 -187.793914 14.070587 BFGS: 237 13:22:19 -188.665882 14.091191 BFGS: 238 13:22:19 -189.536068 14.079217 BFGS: 239 13:22:20 -190.404349 14.033154 BFGS: 240 13:22:20 -191.272724 13.952553 BFGS: 241 13:22:21 -192.143206 13.843379 BFGS: 242 13:22:22 -193.018053 13.699576 BFGS: 243 13:22:23 -193.898328 13.520778 BFGS: 244 13:22:24 -194.789231 13.303975 BFGS: 245 13:22:25 -195.691977 13.056307 BFGS: 246 13:22:26 -196.609989 12.772312 BFGS: 247 13:22:27 -197.547062 12.451222 BFGS: 248 13:22:27 -198.506610 12.094690 BFGS: 249 13:22:29 -199.476141 11.712211 BFGS: 250 13:22:30 -200.423007 11.714718 BFGS: 251 13:22:30 -201.354126 12.002361 BFGS: 252 13:22:31 -202.274640 12.310680 BFGS: 253 13:22:32 -203.189515 12.624661 BFGS: 254 13:22:32 -204.102583 12.935928 BFGS: 255 13:22:32 -205.017894 13.253926 BFGS: 256 13:22:32 -205.937490 13.565997 BFGS: 257 13:22:33 -206.864155 13.861972 BFGS: 258 13:22:34 -207.799035 14.145964 BFGS: 259 13:22:35 -208.744094 14.403206 BFGS: 260 13:22:36 -209.698691 14.636418 BFGS: 261 13:22:37 -210.663208 14.843720 BFGS: 262 13:22:37 -211.636884 15.022011 BFGS: 263 13:22:38 -212.620126 15.165684 BFGS: 264 13:22:39 -213.620686 15.256697 BFGS: 265 13:22:40 -214.659516 15.289022 BFGS: 266 13:22:41 -215.813140 15.187564 BFGS: 267 13:22:41 -217.103922 14.802489 BFGS: 268 13:22:43 -218.669025 13.955172 BFGS: 269 13:22:44 -220.241603 13.047740 BFGS: 270 13:22:45 -221.805334 12.234632 BFGS: 271 13:22:45 -223.336287 11.611757 BFGS: 272 13:22:46 -224.840065 11.058743 BFGS: 273 13:22:47 -226.323816 11.268222 BFGS: 274 13:22:48 -227.749470 11.782419 BFGS: 275 13:22:48 -229.145848 12.149408 BFGS: 276 13:22:49 -230.507839 12.516943 BFGS: 277 13:22:51 -231.859430 12.786280 BFGS: 278 13:22:52 -233.200342 13.049863 BFGS: 279 13:22:53 -234.543634 13.250128 BFGS: 280 13:22:53 -235.891879 13.415957 BFGS: 281 13:22:54 -237.236494 13.536935 BFGS: 282 13:22:54 -238.531745 13.590328 BFGS: 283 13:22:55 -239.769355 13.568838 BFGS: 284 13:22:56 -240.940535 13.464928 BFGS: 285 13:22:56 -242.039226 13.265337 BFGS: 286 13:22:57 -243.060986 12.953628 BFGS: 287 13:22:58 -244.005879 12.534448 BFGS: 288 13:22:58 -244.877501 11.990469 BFGS: 289 13:23:00 -245.682643 11.341180 BFGS: 290 13:23:00 -246.431413 10.572749 BFGS: 291 13:23:00 -247.135388 9.696605 BFGS: 292 13:23:01 -247.809055 8.704303 BFGS: 293 13:23:02 -248.470312 7.586689 BFGS: 294 13:23:03 -249.144430 6.785225 BFGS: 295 13:23:04 -249.871305 6.504128 BFGS: 296 13:23:05 -250.581121 6.290164 BFGS: 297 13:23:06 -251.214262 6.062925 BFGS: 298 13:23:07 -251.816433 5.759006 BFGS: 299 13:23:08 -252.382107 5.365114 BFGS: 300 13:23:08 -252.898009 4.859072 BFGS: 301 13:23:10 -253.341977 4.225233 BFGS: 302 13:23:11 -253.689690 3.645598 BFGS: 303 13:23:12 -253.966015 3.548976 BFGS: 304 13:23:13 -254.158029 3.257339 BFGS: 305 13:23:13 -254.348233 2.710168 BFGS: 306 13:23:14 -254.489083 2.225735 BFGS: 307 13:23:15 -254.583985 2.152019 BFGS: 308 13:23:15 -254.689524 1.926827 BFGS: 309 13:23:16 -254.800528 2.003299 BFGS: 310 13:23:16 -254.905942 1.747636 BFGS: 311 13:23:16 -254.966409 1.680315 BFGS: 312 13:23:17 -254.998398 1.598345 BFGS: 313 13:23:18 -255.028624 1.525995 BFGS: 314 13:23:19 -255.065909 1.438478 BFGS: 315 13:23:20 -255.099063 1.325679 BFGS: 316 13:23:21 -255.122229 1.176131 BFGS: 317 13:23:21 -255.138648 1.001107 BFGS: 318 13:23:22 -255.155128 0.736202 BFGS: 319 13:23:23 -255.173099 0.577534 BFGS: 320 13:23:24 -255.190860 0.573919 BFGS: 321 13:23:24 -255.205607 0.416693 BFGS: 322 13:23:25 -255.217486 0.409486 BFGS: 323 13:23:26 -255.227156 0.430606 BFGS: 324 13:23:28 -255.235337 0.548932 BFGS: 325 13:23:29 -255.242713 0.684286 BFGS: 326 13:23:30 -255.250864 0.731492 BFGS: 327 13:23:31 -255.260326 0.653400 BFGS: 328 13:23:32 -255.269109 0.457763 BFGS: 329 13:23:33 -255.275725 0.290270 BFGS: 330 13:23:34 -255.280721 0.245015 BFGS: 331 13:23:35 -255.284614 0.218340 BFGS: 332 13:23:36 -255.288412 0.173613 BFGS: 333 13:23:38 -255.292090 0.157193 BFGS: 334 13:23:38 -255.294827 0.165979 BFGS: 335 13:23:40 -255.296389 0.154535 BFGS: 336 13:23:40 -255.297252 0.171907 BFGS: 337 13:23:41 -255.297805 0.184636 BFGS: 338 13:23:41 -255.298207 0.182518 BFGS: 339 13:23:43 -255.298505 0.169947 BFGS: 340 13:23:45 -255.298746 0.154855 BFGS: 341 13:23:46 -255.298980 0.142743 BFGS: 342 13:23:46 -255.299214 0.138414 BFGS: 343 13:23:47 -255.299395 0.144204 BFGS: 344 13:23:47 -255.299491 0.153424 BFGS: 345 13:23:49 -255.299538 0.158828 BFGS: 346 13:23:50 -255.299571 0.160885 BFGS: 347 13:23:50 -255.299609 0.159632 BFGS: 348 13:23:51 -255.299675 0.152647 BFGS: 349 13:23:52 -255.299791 0.135292 BFGS: 350 13:23:53 -255.299959 0.106018 BFGS: 351 13:23:53 -255.300138 0.101092 BFGS: 352 13:23:54 -255.300287 0.116348 BFGS: 353 13:23:55 -255.300403 0.126967 BFGS: 354 13:23:56 -255.300493 0.133244 BFGS: 355 13:23:57 -255.300548 0.135108 BFGS: 356 13:23:57 -255.300573 0.134253 BFGS: 357 13:23:57 -255.300588 0.132692 BFGS: 358 13:23:59 -255.300604 0.130439 BFGS: 359 13:24:00 -255.300625 0.127220 BFGS: 360 13:24:01 -255.300653 0.122847 BFGS: 361 13:24:02 -255.300689 0.117972 BFGS: 362 13:24:02 -255.300735 0.113091 BFGS: 363 13:24:03 -255.300790 0.108895 BFGS: 364 13:24:05 -255.300845 0.106318 BFGS: 365 13:24:06 -255.300886 0.105527 BFGS: 366 13:24:06 -255.300911 0.105261 BFGS: 367 13:24:07 -255.300929 0.104409 BFGS: 368 13:24:07 -255.300942 0.102753 BFGS: 369 13:24:08 -255.300948 0.101100 BFGS: 370 13:24:09 -255.300951 0.100140 BFGS: 371 13:24:09 -255.300952 0.099599 BFGS: 372 13:24:09 -255.300953 0.099318 BFGS: 373 13:24:10 -255.300953 0.099162 BFGS: 374 13:24:11 -255.300953 0.099074 BFGS: 375 13:24:12 -255.300953 0.099008 BFGS: 376 13:24:13 -255.300953 0.098971 BFGS: 377 13:24:13 -255.300953 0.098921 BFGS: 378 13:24:14 -255.300953 0.098914 BFGS: 379 13:24:15 -255.300953 0.098903 BFGS: 380 13:24:16 -255.300953 0.098896 BFGS: 381 13:24:17 -255.300953 0.098877 BFGS: 382 13:24:17 -255.300953 0.098850 BFGS: 383 13:24:18 -255.300953 0.098801 BFGS: 384 13:24:19 -255.300953 0.098722 BFGS: 385 13:24:19 -255.300953 0.098590 BFGS: 386 13:24:20 -255.300953 0.098371 BFGS: 387 13:24:20 -255.300954 0.098003 BFGS: 388 13:24:21 -255.300955 0.097380 BFGS: 389 13:24:22 -255.300959 0.096301 BFGS: 390 13:24:22 -255.300969 0.094386 BFGS: 391 13:24:22 -255.300995 0.096765 BFGS: 392 13:24:22 -255.301059 0.100902 BFGS: 393 13:24:22 -255.301217 0.104190 BFGS: 394 13:24:22 -255.301563 0.111811 BFGS: 395 13:24:23 -255.302151 0.104014 BFGS: 396 13:24:23 -255.302758 0.063894 BFGS: 397 13:24:24 -255.303038 0.024853 BFGS: 398 13:24:25 -255.303081 0.003645 BFGS: 399 13:24:26 -255.303083 0.000579 BFGS: 400 13:24:26 -255.303083 0.000218 BFGS: 401 13:24:27 -255.303083 0.000099 BFGS: 402 13:24:28 -255.303083 0.000017 BFGS: 403 13:24:29 -255.303083 0.000004 BFGS: 404 13:24:29 -255.303083 0.000001 BFGS: 405 13:24:30 -255.303083 0.000000 BFGS: 406 13:24:30 -255.303083 0.000000 BFGS: 407 13:24:30 -255.303083 0.000000 BFGS: 408 13:24:31 -255.303083 0.000000 BFGS: 409 13:24:31 -255.303083 0.000000 Minimization converged after 409 steps. Maximum force component: 9.50744867084458e-09 eV/Angstrom Maximum stress component: 9.153198668075586e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[3.33333330e-01 6.66666670e-01 2.48973180e-01] [3.33333330e-01 6.66666670e-01 4.12715570e-01] [3.33333330e-01 6.66666670e-01 8.55917508e-02] [3.33333330e-01 6.66666670e-01 9.21420060e-01] [3.33333330e-01 6.66666670e-01 5.74040606e-01] [9.99999997e-01 3.33333348e-09 7.18094985e-01] [9.99999997e-01 3.33333348e-09 8.87782014e-01] [9.99999997e-01 3.33333348e-09 5.51293061e-01] [9.99999997e-01 3.33333348e-09 6.81903356e-02] [9.99999997e-01 3.33333348e-09 3.84141064e-01] [6.66666663e-01 3.33333337e-01 6.88020424e-01] [6.66666663e-01 3.33333337e-01 5.27538704e-01] [6.66666663e-01 3.33333337e-01 2.78616807e-01] [6.66666663e-01 3.33333337e-01 1.11783972e-01] [3.33333330e-01 6.66666670e-01 3.93265081e-03] [3.33333330e-01 6.66666670e-01 3.33060523e-01] [3.33333330e-01 6.66666670e-01 1.64454970e-01] [3.33333330e-01 6.66666670e-01 4.94562633e-01] [3.33333330e-01 6.66666670e-01 8.40055422e-01] [9.99999997e-01 3.33333348e-09 6.36946540e-01] [9.99999997e-01 3.33333348e-09 8.00482816e-01] [9.99999997e-01 3.33333348e-09 4.68255570e-01] [9.99999997e-01 3.33333348e-09 9.69641894e-01] [9.99999997e-01 3.33333348e-09 3.02460722e-01] [6.66666663e-01 3.33333337e-01 1.98366719e-01] [6.66666663e-01 3.33333337e-01 4.40997738e-01] [6.66666663e-01 3.33333337e-01 3.11457917e-02] [6.66666663e-01 3.33333337e-01 6.07025923e-01]] cellpar = Cell([[3.370670102424336, -3.598395222351886e-17, -6.944669954215916e-16], [-1.685335051212168, 2.9190859364761828, -1.0151434774022358e-14], [-6.020119517313558e-15, -1.1883414817853982e-13, 26.34304173331384]]) forces = [[-1.81021564e-24 -3.57315824e-23 7.92095433e-09] [ 1.19103513e-24 2.35098779e-23 -5.21164754e-09] [-3.94316357e-25 -7.78828306e-24 1.72645567e-09] [ 1.65641276e-24 3.26973437e-23 -7.24831083e-09] [-1.25414340e-24 -2.47561634e-23 5.48792292e-09] [ 2.17271710e-24 4.28883489e-23 -9.50744867e-09] [ 6.34900192e-25 1.25331966e-23 -2.77834175e-09] [-8.14995067e-26 -1.60847957e-24 3.56566231e-10] [ 1.90223534e-25 3.75313958e-24 -8.32014217e-10] [ 2.64584290e-25 5.22187262e-24 -1.15759068e-09] [-9.50723651e-25 -1.87668093e-23 4.16020857e-09] [ 1.40525438e-24 2.77400476e-23 -6.14937665e-09] [ 1.10539288e-24 2.18199026e-23 -4.83701541e-09] [ 5.36476267e-25 1.05897732e-23 -2.34753092e-09] [-1.30969375e-24 -2.58515307e-23 5.73075381e-09] [-8.32938793e-25 -1.64422396e-23 3.64489471e-09] [ 3.74931644e-25 7.40125533e-24 -1.64070057e-09] [-2.88538471e-25 -5.69471618e-24 1.26241019e-09] [-3.20466243e-25 -6.32610057e-24 1.40236128e-09] [-1.52560729e-24 -3.01147613e-23 6.67581151e-09] [-8.79428315e-25 -1.73596212e-23 3.84826306e-09] [ 9.37533539e-25 1.85063032e-23 -4.10245981e-09] [-7.13320448e-25 -1.40805889e-23 3.12137164e-09] [-4.48175978e-25 -8.84676965e-24 1.96114354e-09] [-5.16351856e-25 -1.01922352e-23 2.25940779e-09] [-1.01167663e-26 -2.00588825e-25 4.44554513e-11] [ 2.60339398e-25 5.13838507e-24 -1.13907779e-09] [ 6.05903821e-25 1.19608228e-23 -2.65145846e-09]] stress = [-9.15319867e-11 -9.15319867e-11 -8.61670561e-11 -1.07497307e-24 5.71296669e-25 2.00647762e-26] energy per atom = -9.117967264835062 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1