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 12:45:44 -81.281737 3.241289 BFGS: 1 12:45:45 -81.724678 3.222729 BFGS: 2 12:45:45 -82.200163 3.201256 BFGS: 3 12:45:45 -82.672458 3.178197 BFGS: 4 12:45:45 -83.141283 3.153464 BFGS: 5 12:45:45 -83.606350 3.126967 BFGS: 6 12:45:45 -84.067362 3.098619 BFGS: 7 12:45:45 -84.524018 3.068333 BFGS: 8 12:45:46 -84.976003 3.036021 BFGS: 9 12:45:46 -85.424059 3.009036 BFGS: 10 12:45:47 -85.870142 2.983783 BFGS: 11 12:45:47 -86.310009 2.946313 BFGS: 12 12:45:48 -86.744037 2.907468 BFGS: 13 12:45:48 -87.171587 2.864236 BFGS: 14 12:45:48 -87.592391 2.818354 BFGS: 15 12:45:48 -88.006071 2.769765 BFGS: 16 12:45:49 -88.412231 2.718399 BFGS: 17 12:45:50 -88.810460 2.664176 BFGS: 18 12:45:50 -89.200328 2.607004 BFGS: 19 12:45:51 -89.581390 2.546788 BFGS: 20 12:45:51 -89.953183 2.483425 BFGS: 21 12:45:52 -90.315231 2.416808 BFGS: 22 12:45:52 -90.667051 2.347300 BFGS: 23 12:45:52 -91.008143 2.273848 BFGS: 24 12:45:53 -91.337955 2.196801 BFGS: 25 12:45:53 -91.655939 2.116037 BFGS: 26 12:45:54 -91.961529 2.031431 BFGS: 27 12:45:54 -92.254143 1.942853 BFGS: 28 12:45:54 -92.533176 1.850173 BFGS: 29 12:45:55 -92.798014 1.754157 BFGS: 30 12:45:55 -93.048264 1.653897 BFGS: 31 12:45:55 -93.283025 1.548262 BFGS: 32 12:45:55 -93.501588 1.437868 BFGS: 33 12:45:55 -93.703254 1.322645 BFGS: 34 12:45:55 -93.887302 1.202469 BFGS: 35 12:45:55 -94.052988 1.077200 BFGS: 36 12:45:55 -94.199548 0.946698 BFGS: 37 12:45:55 -94.326199 0.810843 BFGS: 38 12:45:55 -94.432221 0.669846 BFGS: 39 12:45:55 -94.516761 0.522989 BFGS: 40 12:45:55 -94.578976 0.370401 BFGS: 41 12:45:56 -94.618079 0.212272 BFGS: 42 12:45:56 -94.633372 0.049166 BFGS: 43 12:45:56 -94.633606 0.027052 BFGS: 44 12:45:56 -94.633628 0.026893 BFGS: 45 12:45:56 -94.635667 0.065014 BFGS: 46 12:45:56 -94.637866 0.113378 BFGS: 47 12:45:57 -94.640646 0.161190 BFGS: 48 12:45:57 -94.644545 0.207571 BFGS: 49 12:45:58 -94.650214 0.251814 BFGS: 50 12:45:58 -94.658145 0.294243 BFGS: 51 12:45:59 -94.668864 0.334671 BFGS: 52 12:45:59 -94.682854 0.373215 BFGS: 53 12:45:59 -94.700572 0.410085 BFGS: 54 12:45:59 -94.722463 0.445113 BFGS: 55 12:46:00 -94.748940 0.478304 BFGS: 56 12:46:00 -94.780415 0.509685 BFGS: 57 12:46:00 -94.817289 0.539251 BFGS: 58 12:46:01 -94.859981 0.566949 BFGS: 59 12:46:01 -94.908930 0.592617 BFGS: 60 12:46:01 -94.964612 0.660960 BFGS: 61 12:46:02 -95.027561 0.734957 BFGS: 62 12:46:02 -95.098390 0.812716 BFGS: 63 12:46:03 -95.177836 0.894178 BFGS: 64 12:46:03 -95.266796 0.979891 BFGS: 65 12:46:03 -95.366441 1.070339 BFGS: 66 12:46:04 -95.478239 1.164610 BFGS: 67 12:46:04 -95.604267 1.264176 BFGS: 68 12:46:04 -95.747253 1.368273 BFGS: 69 12:46:05 -95.911140 1.477827 BFGS: 70 12:46:05 -96.101632 1.593300 BFGS: 71 12:46:05 -96.327185 1.744803 BFGS: 72 12:46:06 -96.600437 2.172890 BFGS: 73 12:46:06 -96.940386 2.715434 BFGS: 74 12:46:06 -97.374392 3.360240 BFGS: 75 12:46:06 -97.867535 4.024209 BFGS: 76 12:46:07 -98.387046 4.631310 BFGS: 77 12:46:07 -98.928948 5.163323 BFGS: 78 12:46:07 -99.489451 5.613168 BFGS: 79 12:46:07 -100.064544 5.982648 BFGS: 80 12:46:07 -100.650345 6.280276 BFGS: 81 12:46:07 -101.243139 6.512677 BFGS: 82 12:46:07 -101.839538 6.688276 BFGS: 83 12:46:07 -102.435882 6.810604 BFGS: 84 12:46:07 -103.028671 6.880548 BFGS: 85 12:46:07 -103.613938 6.899915 BFGS: 86 12:46:07 -104.196311 6.855100 BFGS: 87 12:46:07 -104.774258 6.747388 BFGS: 88 12:46:07 -105.345952 6.557154 BFGS: 89 12:46:07 -105.911317 6.292582 BFGS: 90 12:46:07 -106.470543 5.955716 BFGS: 91 12:46:07 -107.024572 5.550505 BFGS: 92 12:46:07 -107.575261 5.082933 BFGS: 93 12:46:07 -108.113564 4.573338 BFGS: 94 12:46:08 -108.573256 4.110179 BFGS: 95 12:46:08 -108.975633 3.697080 BFGS: 96 12:46:08 -109.336567 3.329730 BFGS: 97 12:46:08 -109.668812 3.001241 BFGS: 98 12:46:08 -109.981261 2.707179 BFGS: 99 12:46:08 -110.280339 2.531705 BFGS: 100 12:46:08 -110.570885 2.564745 BFGS: 101 12:46:08 -110.856912 2.598203 BFGS: 102 12:46:08 -111.141316 2.632965 BFGS: 103 12:46:08 -111.425988 2.667025 BFGS: 104 12:46:08 -111.711863 2.700627 BFGS: 105 12:46:08 -111.999568 2.736223 BFGS: 106 12:46:08 -112.289759 2.772294 BFGS: 107 12:46:08 -112.583397 2.812054 BFGS: 108 12:46:08 -112.881190 2.852430 BFGS: 109 12:46:08 -113.184486 2.955794 BFGS: 110 12:46:08 -113.494404 3.170008 BFGS: 111 12:46:08 -113.812753 3.391400 BFGS: 112 12:46:08 -114.141330 3.619939 BFGS: 113 12:46:09 -114.483164 3.855531 BFGS: 114 12:46:09 -114.841886 4.097462 BFGS: 115 12:46:09 -115.223189 4.344640 BFGS: 116 12:46:10 -115.635400 4.594831 BFGS: 117 12:46:10 -116.091891 4.844574 BFGS: 118 12:46:10 -116.613991 5.085173 BFGS: 119 12:46:11 -117.237850 5.303006 BFGS: 120 12:46:11 -117.971189 5.473578 BFGS: 121 12:46:11 -118.763543 5.558639 BFGS: 122 12:46:11 -119.632728 5.583636 BFGS: 123 12:46:11 -120.590616 5.808579 BFGS: 124 12:46:11 -121.540611 6.292735 BFGS: 125 12:46:12 -122.478109 6.688650 BFGS: 126 12:46:12 -123.399564 6.997490 BFGS: 127 12:46:12 -124.302147 7.224786 BFGS: 128 12:46:12 -125.183571 7.377159 BFGS: 129 12:46:13 -126.040072 7.459797 BFGS: 130 12:46:13 -126.865656 7.483583 BFGS: 131 12:46:13 -127.793091 7.349819 BFGS: 132 12:46:13 -128.689373 7.139399 BFGS: 133 12:46:13 -129.578821 6.847047 BFGS: 134 12:46:13 -130.482380 6.476688 BFGS: 135 12:46:13 -131.380125 6.051187 BFGS: 136 12:46:14 -132.120848 5.686809 BFGS: 137 12:46:14 -132.754438 5.389630 BFGS: 138 12:46:14 -133.311858 5.330284 BFGS: 139 12:46:14 -133.805773 5.275834 BFGS: 140 12:46:14 -134.249138 5.218158 BFGS: 141 12:46:14 -134.714380 5.160042 BFGS: 142 12:46:14 -135.210756 5.097053 BFGS: 143 12:46:14 -135.752721 5.024738 BFGS: 144 12:46:14 -136.353863 5.028322 BFGS: 145 12:46:14 -137.049784 5.522688 BFGS: 146 12:46:14 -137.729195 5.977306 BFGS: 147 12:46:14 -138.515541 6.507698 BFGS: 148 12:46:15 -139.397856 7.098801 BFGS: 149 12:46:15 -140.235030 7.619712 BFGS: 150 12:46:15 -140.933260 7.993762 BFGS: 151 12:46:15 -141.509859 8.246878 BFGS: 152 12:46:15 -142.004593 8.423634 BFGS: 153 12:46:15 -142.445312 8.539816 BFGS: 154 12:46:15 -142.871655 8.631919 BFGS: 155 12:46:15 -143.213128 8.637369 BFGS: 156 12:46:15 -143.548526 8.642447 BFGS: 157 12:46:15 -143.982174 8.757292 BFGS: 158 12:46:15 -144.459581 8.924538 BFGS: 159 12:46:15 -144.898500 9.047861 BFGS: 160 12:46:15 -145.354781 9.173233 BFGS: 161 12:46:15 -145.810147 9.260770 BFGS: 162 12:46:16 -146.308757 9.335648 BFGS: 163 12:46:16 -146.849320 9.362542 BFGS: 164 12:46:16 -147.502197 9.337613 BFGS: 165 12:46:16 -148.245633 9.330742 BFGS: 166 12:46:16 -148.926764 10.168821 BFGS: 167 12:46:17 -149.534907 11.144648 BFGS: 168 12:46:17 -150.147605 11.652045 BFGS: 169 12:46:17 -150.700550 12.423676 BFGS: 170 12:46:17 -151.401863 12.744269 BFGS: 171 12:46:17 -152.115872 13.198696 BFGS: 172 12:46:17 -152.890099 13.508474 BFGS: 173 12:46:18 -153.720592 13.741949 BFGS: 174 12:46:18 -154.590749 13.827262 BFGS: 175 12:46:18 -155.403838 13.767526 BFGS: 176 12:46:18 -156.134249 13.598364 BFGS: 177 12:46:18 -156.830949 13.354232 BFGS: 178 12:46:18 -157.529708 13.243292 BFGS: 179 12:46:18 -158.237665 13.055758 BFGS: 180 12:46:18 -158.960819 12.779487 BFGS: 181 12:46:18 -159.704992 12.414304 BFGS: 182 12:46:18 -160.476451 11.963465 BFGS: 183 12:46:18 -161.300635 11.426469 BFGS: 184 12:46:18 -162.216690 10.811684 BFGS: 185 12:46:18 -163.267014 10.131437 BFGS: 186 12:46:18 -164.421318 9.430855 BFGS: 187 12:46:18 -165.387054 8.878591 BFGS: 188 12:46:18 -166.224925 8.417792 BFGS: 189 12:46:18 -166.976443 8.015724 BFGS: 190 12:46:18 -167.666622 8.460878 BFGS: 191 12:46:18 -168.332027 9.282824 BFGS: 192 12:46:18 -169.054212 10.220029 BFGS: 193 12:46:18 -170.056218 12.043224 BFGS: 194 12:46:18 -170.853328 12.893765 BFGS: 195 12:46:18 -171.646657 13.596681 BFGS: 196 12:46:18 -172.440697 14.262562 BFGS: 197 12:46:18 -173.236480 14.786909 BFGS: 198 12:46:18 -174.036187 15.263905 BFGS: 199 12:46:18 -174.841905 15.625962 BFGS: 200 12:46:18 -175.657095 15.940000 BFGS: 201 12:46:18 -176.380387 16.135199 BFGS: 202 12:46:19 -177.030663 16.282663 BFGS: 203 12:46:19 -177.626636 16.372737 BFGS: 204 12:46:19 -178.183537 16.440242 BFGS: 205 12:46:19 -178.714760 16.482127 BFGS: 206 12:46:19 -179.235142 16.511162 BFGS: 207 12:46:19 -179.743185 16.517285 BFGS: 208 12:46:19 -180.241846 16.498073 BFGS: 209 12:46:19 -180.739463 16.462674 BFGS: 210 12:46:19 -181.243382 16.405969 BFGS: 211 12:46:19 -181.763651 16.343919 BFGS: 212 12:46:19 -182.307999 16.260107 BFGS: 213 12:46:19 -182.879630 16.171155 BFGS: 214 12:46:19 -183.483397 16.061217 BFGS: 215 12:46:19 -184.121102 15.945661 BFGS: 216 12:46:19 -184.794379 15.817342 BFGS: 217 12:46:19 -185.503567 15.679685 BFGS: 218 12:46:19 -186.251404 15.528611 BFGS: 219 12:46:19 -187.037603 15.366044 BFGS: 220 12:46:19 -187.862634 15.187784 BFGS: 221 12:46:19 -188.725339 15.000728 BFGS: 222 12:46:19 -189.624535 14.800147 BFGS: 223 12:46:19 -190.558446 14.588917 BFGS: 224 12:46:19 -191.522947 14.369609 BFGS: 225 12:46:19 -192.514945 14.141710 BFGS: 226 12:46:19 -193.529938 13.907799 BFGS: 227 12:46:19 -194.561721 13.669780 BFGS: 228 12:46:19 -195.604924 13.428592 BFGS: 229 12:46:19 -196.652875 13.185561 BFGS: 230 12:46:19 -197.697396 12.942505 BFGS: 231 12:46:19 -198.729489 12.700364 BFGS: 232 12:46:20 -199.740424 12.461150 BFGS: 233 12:46:20 -200.718507 12.227186 BFGS: 234 12:46:20 -201.654949 11.996795 BFGS: 235 12:46:20 -202.693968 11.736502 BFGS: 236 12:46:20 -204.083728 11.320274 BFGS: 237 12:46:20 -205.550949 10.785857 BFGS: 238 12:46:20 -206.895284 10.233373 BFGS: 239 12:46:20 -208.154475 9.671645 BFGS: 240 12:46:20 -209.342693 9.095743 BFGS: 241 12:46:20 -210.459606 8.518841 BFGS: 242 12:46:20 -211.521840 7.946476 BFGS: 243 12:46:20 -212.522856 7.821838 BFGS: 244 12:46:20 -213.473100 7.812644 BFGS: 245 12:46:20 -214.377351 7.807715 BFGS: 246 12:46:20 -215.251764 7.805630 BFGS: 247 12:46:20 -216.084946 7.813975 BFGS: 248 12:46:20 -216.915430 7.823119 BFGS: 249 12:46:20 -217.705997 7.849917 BFGS: 250 12:46:20 -218.535899 7.869163 BFGS: 251 12:46:20 -219.308192 7.917527 BFGS: 252 12:46:20 -220.183383 7.942634 BFGS: 253 12:46:20 -220.968911 8.007283 BFGS: 254 12:46:20 -221.886229 8.046149 BFGS: 255 12:46:20 -222.792146 8.087190 BFGS: 256 12:46:20 -223.653574 8.105916 BFGS: 257 12:46:20 -224.474362 8.136758 BFGS: 258 12:46:20 -225.259778 8.136741 BFGS: 259 12:46:20 -226.018476 8.125950 BFGS: 260 12:46:20 -226.747081 8.114760 BFGS: 261 12:46:20 -227.452701 8.245003 BFGS: 262 12:46:20 -228.134101 8.366173 BFGS: 263 12:46:21 -228.792574 8.440986 BFGS: 264 12:46:21 -229.426678 8.487574 BFGS: 265 12:46:21 -230.038124 8.477801 BFGS: 266 12:46:21 -230.622753 8.542340 BFGS: 267 12:46:21 -231.187953 8.879372 BFGS: 268 12:46:21 -231.712023 9.101246 BFGS: 269 12:46:21 -232.239175 9.557456 BFGS: 270 12:46:21 -232.758619 9.829500 BFGS: 271 12:46:21 -233.255482 10.060462 BFGS: 272 12:46:21 -233.745343 10.242076 BFGS: 273 12:46:21 -234.233269 10.388376 BFGS: 274 12:46:21 -234.727565 10.495998 BFGS: 275 12:46:21 -235.226519 10.571552 BFGS: 276 12:46:21 -235.737085 10.615970 BFGS: 277 12:46:21 -236.259826 10.635416 BFGS: 278 12:46:21 -236.799340 10.631880 BFGS: 279 12:46:21 -237.355309 10.609415 BFGS: 280 12:46:21 -237.927444 10.574021 BFGS: 281 12:46:21 -238.515719 10.530551 BFGS: 282 12:46:21 -239.119354 10.485068 BFGS: 283 12:46:21 -239.737357 10.453939 BFGS: 284 12:46:21 -240.334940 10.425524 BFGS: 285 12:46:21 -240.904775 10.413783 BFGS: 286 12:46:21 -241.452903 10.438799 BFGS: 287 12:46:21 -241.980869 10.473193 BFGS: 288 12:46:21 -242.489125 10.528401 BFGS: 289 12:46:21 -242.976152 10.599037 BFGS: 290 12:46:21 -243.440797 10.669561 BFGS: 291 12:46:21 -243.884880 10.714917 BFGS: 292 12:46:21 -244.314347 10.705369 BFGS: 293 12:46:22 -244.743305 10.611313 BFGS: 294 12:46:22 -245.174973 10.411995 BFGS: 295 12:46:22 -245.634522 10.089441 BFGS: 296 12:46:22 -246.152141 9.654481 BFGS: 297 12:46:22 -246.709358 9.151937 BFGS: 298 12:46:22 -247.244014 8.660176 BFGS: 299 12:46:22 -247.748933 8.195742 BFGS: 300 12:46:22 -248.216984 7.761645 BFGS: 301 12:46:22 -248.644954 7.358149 BFGS: 302 12:46:22 -249.029231 6.984152 BFGS: 303 12:46:22 -249.367834 6.637645 BFGS: 304 12:46:22 -249.659763 6.318541 BFGS: 305 12:46:22 -249.906712 6.027378 BFGS: 306 12:46:22 -250.097745 6.043482 BFGS: 307 12:46:22 -250.240496 6.090361 BFGS: 308 12:46:22 -250.357972 6.132801 BFGS: 309 12:46:22 -250.464878 6.164729 BFGS: 310 12:46:22 -250.568042 6.185932 BFGS: 311 12:46:22 -250.670054 6.196441 BFGS: 312 12:46:22 -250.772781 6.195779 BFGS: 313 12:46:22 -250.877358 6.182715 BFGS: 314 12:46:22 -250.985431 6.160476 BFGS: 315 12:46:22 -251.099462 6.125417 BFGS: 316 12:46:22 -251.223623 6.084290 BFGS: 317 12:46:22 -251.362708 6.042259 BFGS: 318 12:46:22 -251.520489 6.003632 BFGS: 319 12:46:22 -251.697787 5.972969 BFGS: 320 12:46:22 -251.888641 5.954436 BFGS: 321 12:46:22 -252.084971 6.017891 BFGS: 322 12:46:22 -252.281355 6.161137 BFGS: 323 12:46:22 -252.467633 6.274339 BFGS: 324 12:46:23 -252.640570 6.348121 BFGS: 325 12:46:23 -252.808539 6.387168 BFGS: 326 12:46:23 -252.972034 6.395025 BFGS: 327 12:46:23 -253.125330 6.366127 BFGS: 328 12:46:23 -253.252711 6.291594 BFGS: 329 12:46:23 -253.343067 6.175922 BFGS: 330 12:46:23 -253.426609 6.009637 BFGS: 331 12:46:23 -253.524230 5.796466 BFGS: 332 12:46:23 -253.652217 5.493635 BFGS: 333 12:46:23 -253.782761 5.251594 BFGS: 334 12:46:23 -253.884623 5.127835 BFGS: 335 12:46:23 -253.970591 5.077936 BFGS: 336 12:46:23 -254.043914 5.046207 BFGS: 337 12:46:23 -254.107493 5.007564 BFGS: 338 12:46:23 -254.160922 4.937446 BFGS: 339 12:46:23 -254.202981 4.951707 BFGS: 340 12:46:23 -254.239555 4.867200 BFGS: 341 12:46:23 -254.271078 4.749034 BFGS: 342 12:46:23 -254.316181 4.629956 BFGS: 343 12:46:23 -254.370329 4.612173 BFGS: 344 12:46:23 -254.437199 4.740847 BFGS: 345 12:46:23 -254.508770 4.981061 BFGS: 346 12:46:23 -254.581179 5.247279 BFGS: 347 12:46:23 -254.631005 5.334840 BFGS: 348 12:46:23 -254.659494 5.300712 BFGS: 349 12:46:23 -254.679830 5.214691 BFGS: 350 12:46:23 -254.698865 5.147094 BFGS: 351 12:46:23 -254.718978 5.147196 BFGS: 352 12:46:23 -254.744719 5.232413 BFGS: 353 12:46:23 -254.772596 5.416139 BFGS: 354 12:46:23 -254.804663 5.615186 BFGS: 355 12:46:23 -254.834555 5.743193 BFGS: 356 12:46:24 -254.862093 5.802953 BFGS: 357 12:46:24 -254.879935 5.800928 BFGS: 358 12:46:24 -254.889369 5.779409 BFGS: 359 12:46:24 -254.896323 5.749696 BFGS: 360 12:46:24 -254.904283 5.704499 BFGS: 361 12:46:24 -254.912977 5.643680 BFGS: 362 12:46:24 -254.921423 5.576138 BFGS: 363 12:46:24 -254.928331 5.515283 BFGS: 364 12:46:24 -254.933709 5.509973 BFGS: 365 12:46:24 -254.938341 5.504545 BFGS: 366 12:46:24 -254.943276 5.477885 BFGS: 367 12:46:24 -254.947854 5.446554 BFGS: 368 12:46:24 -254.951309 5.432614 BFGS: 369 12:46:24 -254.953749 5.438172 BFGS: 370 12:46:24 -254.955606 5.452135 BFGS: 371 12:46:24 -254.957080 5.460761 BFGS: 372 12:46:24 -254.958244 5.455912 BFGS: 373 12:46:24 -254.959053 5.438334 BFGS: 374 12:46:24 -254.959581 5.416744 BFGS: 375 12:46:24 -254.959932 5.421609 BFGS: 376 12:46:24 -254.960190 5.430477 BFGS: 377 12:46:24 -254.960362 5.441249 BFGS: 378 12:46:24 -254.960474 5.451703 BFGS: 379 12:46:24 -254.960525 5.456565 BFGS: 380 12:46:24 -254.960554 5.460253 BFGS: 381 12:46:24 -254.960561 5.460441 BFGS: 382 12:46:24 -254.960584 5.459136 BFGS: 383 12:46:24 -254.960600 5.457942 BFGS: 384 12:46:24 -254.960641 5.455144 BFGS: 385 12:46:24 -254.960722 5.451413 BFGS: 386 12:46:24 -254.960929 5.445107 BFGS: 387 12:46:24 -254.961419 5.435915 BFGS: 388 12:46:25 -254.962704 5.420372 BFGS: 389 12:46:25 -254.965930 5.395295 BFGS: 390 12:46:25 -254.974486 5.389495 BFGS: 391 12:46:25 -254.996346 5.380994 BFGS: 392 12:46:25 -255.053387 5.362976 BFGS: 393 12:46:25 -255.184277 5.327334 BFGS: 394 12:46:25 -255.372376 5.271768 BFGS: 395 12:46:25 -255.618130 5.186138 BFGS: 396 12:46:25 -255.922919 5.061232 BFGS: 397 12:46:25 -256.288613 4.890151 BFGS: 398 12:46:25 -256.705673 4.658572 BFGS: 399 12:46:25 -257.184599 4.343694 BFGS: 400 12:46:25 -257.673956 3.938179 BFGS: 401 12:46:25 -258.023275 3.579911 BFGS: 402 12:46:25 -258.288529 3.266852 BFGS: 403 12:46:25 -258.493604 2.973223 BFGS: 404 12:46:25 -258.646690 2.676917 BFGS: 405 12:46:25 -258.743592 2.430499 BFGS: 406 12:46:25 -258.802391 2.160029 BFGS: 407 12:46:25 -258.834400 2.022914 BFGS: 408 12:46:25 -258.856465 1.730357 BFGS: 409 12:46:25 -258.870829 1.849111 BFGS: 410 12:46:25 -258.880979 1.689394 BFGS: 411 12:46:25 -258.889358 1.627312 BFGS: 412 12:46:25 -258.897123 1.564123 BFGS: 413 12:46:25 -258.904219 1.544350 BFGS: 414 12:46:25 -258.913531 1.538097 BFGS: 415 12:46:25 -258.927738 1.521933 BFGS: 416 12:46:25 -258.941381 1.612393 BFGS: 417 12:46:25 -258.954053 1.791205 BFGS: 418 12:46:25 -258.975011 2.319712 BFGS: 419 12:46:25 -259.008165 2.664015 BFGS: 420 12:46:26 -259.100322 2.385296 BFGS: 421 12:46:26 -259.160660 2.516159 BFGS: 422 12:46:26 -259.263285 2.461887 BFGS: 423 12:46:26 -259.418739 2.250148 BFGS: 424 12:46:26 -259.626326 2.068445 BFGS: 425 12:46:26 -259.822443 2.014801 BFGS: 426 12:46:26 -259.990069 1.943711 BFGS: 427 12:46:26 -260.137400 1.886117 BFGS: 428 12:46:26 -260.272532 1.859600 BFGS: 429 12:46:26 -260.403471 1.853456 BFGS: 430 12:46:26 -260.540346 1.828469 BFGS: 431 12:46:26 -260.687696 1.695559 BFGS: 432 12:46:26 -260.845464 1.799546 BFGS: 433 12:46:26 -261.001805 1.931286 BFGS: 434 12:46:26 -261.137313 2.007614 BFGS: 435 12:46:26 -261.254723 2.081159 BFGS: 436 12:46:26 -261.351343 2.132150 BFGS: 437 12:46:26 -261.436294 2.159652 BFGS: 438 12:46:26 -261.510507 2.154821 BFGS: 439 12:46:26 -261.577693 2.326591 BFGS: 440 12:46:26 -261.638186 2.493229 BFGS: 441 12:46:26 -261.692689 2.626600 BFGS: 442 12:46:26 -261.741222 2.737528 BFGS: 443 12:46:26 -261.784044 2.837629 BFGS: 444 12:46:26 -261.821141 2.934050 BFGS: 445 12:46:26 -261.852999 3.047077 BFGS: 446 12:46:26 -261.879681 3.181098 BFGS: 447 12:46:26 -261.901072 3.368626 BFGS: 448 12:46:26 -261.915104 3.525019 BFGS: 449 12:46:26 -261.927111 3.723057 BFGS: 450 12:46:26 -261.933683 3.791464 BFGS: 451 12:46:27 -261.937106 3.829980 BFGS: 452 12:46:27 -261.938501 3.819462 BFGS: 453 12:46:27 -261.939098 3.820253 BFGS: 454 12:46:27 -261.939249 3.808959 BFGS: 455 12:46:27 -261.939614 3.787855 BFGS: 456 12:46:27 -261.939810 3.771312 BFGS: 457 12:46:27 -261.940494 3.736367 BFGS: 458 12:46:27 -261.941749 3.689901 BFGS: 459 12:46:27 -261.945050 3.606194 BFGS: 460 12:46:27 -261.952800 3.469808 BFGS: 461 12:46:27 -261.971682 3.233933 BFGS: 462 12:46:27 -261.997027 3.026972 BFGS: 463 12:46:27 -262.028918 2.840938 BFGS: 464 12:46:27 -262.066156 2.669712 BFGS: 465 12:46:27 -262.106634 2.511713 BFGS: 466 12:46:27 -262.148910 2.364696 BFGS: 467 12:46:27 -262.192392 2.225056 BFGS: 468 12:46:27 -262.236539 2.090556 BFGS: 469 12:46:27 -262.280793 1.959698 BFGS: 470 12:46:27 -262.324244 1.832700 BFGS: 471 12:46:27 -262.365802 1.710320 BFGS: 472 12:46:27 -262.405230 1.591633 BFGS: 473 12:46:27 -262.442307 1.476053 BFGS: 474 12:46:27 -262.476839 1.391363 BFGS: 475 12:46:27 -262.508730 1.343443 BFGS: 476 12:46:27 -262.537942 1.294767 BFGS: 477 12:46:27 -262.564493 1.245287 BFGS: 478 12:46:27 -262.588485 1.200185 BFGS: 479 12:46:27 -262.609977 1.146359 BFGS: 480 12:46:27 -262.629383 1.094308 BFGS: 481 12:46:28 -262.646747 1.040749 BFGS: 482 12:46:28 -262.662331 0.986005 BFGS: 483 12:46:28 -262.676355 0.929888 BFGS: 484 12:46:28 -262.688983 0.872062 BFGS: 485 12:46:28 -262.700168 0.813578 BFGS: 486 12:46:28 -262.710126 0.784155 BFGS: 487 12:46:28 -262.719051 0.834181 BFGS: 488 12:46:28 -262.727075 0.878830 BFGS: 489 12:46:28 -262.734220 0.917272 BFGS: 490 12:46:28 -262.740665 0.960783 BFGS: 491 12:46:28 -262.746440 1.036269 BFGS: 492 12:46:28 -262.751559 1.125789 BFGS: 493 12:46:28 -262.756038 1.220737 BFGS: 494 12:46:28 -262.759885 1.311520 BFGS: 495 12:46:28 -262.763107 1.408305 BFGS: 496 12:46:28 -262.765696 1.502452 BFGS: 497 12:46:28 -262.767657 1.607014 BFGS: 498 12:46:28 -262.768850 1.684286 BFGS: 499 12:46:29 -262.769572 1.779006 BFGS: 500 12:46:29 -262.770030 1.789032 BFGS: 501 12:46:29 -262.771685 1.802651 BFGS: 502 12:46:29 -262.774024 1.795468 BFGS: 503 12:46:29 -262.778072 1.740638 BFGS: 504 12:46:29 -262.785942 1.661319 BFGS: 505 12:46:29 -262.802821 1.492954 BFGS: 506 12:46:29 -262.837998 1.269778 BFGS: 507 12:46:29 -262.861287 1.156666 BFGS: 508 12:46:29 -262.882857 1.086778 BFGS: 509 12:46:29 -262.903509 1.025210 BFGS: 510 12:46:29 -262.923122 0.970948 BFGS: 511 12:46:29 -262.941832 0.917205 BFGS: 512 12:46:29 -262.959620 0.863990 BFGS: 513 12:46:29 -262.976445 0.809886 BFGS: 514 12:46:29 -262.992247 0.755068 BFGS: 515 12:46:29 -263.006972 0.699338 BFGS: 516 12:46:30 -263.020641 0.642861 BFGS: 517 12:46:30 -263.032357 0.593953 BFGS: 518 12:46:30 -263.043676 0.536136 BFGS: 519 12:46:30 -263.053816 0.479532 BFGS: 520 12:46:30 -263.062785 0.421457 BFGS: 521 12:46:30 -263.070560 0.396477 BFGS: 522 12:46:30 -263.077115 0.403519 BFGS: 523 12:46:30 -263.082434 0.410061 BFGS: 524 12:46:30 -263.086513 0.415941 BFGS: 525 12:46:30 -263.089361 0.421295 BFGS: 526 12:46:30 -263.091000 0.425955 BFGS: 527 12:46:30 -263.091510 0.429266 BFGS: 528 12:46:30 -263.091616 0.429589 BFGS: 529 12:46:30 -263.092407 0.430370 BFGS: 530 12:46:30 -263.093536 0.428772 BFGS: 531 12:46:30 -263.096437 0.443576 BFGS: 532 12:46:30 -263.101445 0.426192 BFGS: 533 12:46:30 -263.110894 0.316473 BFGS: 534 12:46:30 -263.117566 0.248988 BFGS: 535 12:46:30 -263.120298 0.227189 BFGS: 536 12:46:30 -263.121387 0.211666 BFGS: 537 12:46:30 -263.121514 0.204077 BFGS: 538 12:46:30 -263.121570 0.201824 BFGS: 539 12:46:30 -263.121608 0.198611 BFGS: 540 12:46:30 -263.121636 0.193551 BFGS: 541 12:46:31 -263.121649 0.190139 BFGS: 542 12:46:31 -263.121656 0.187362 BFGS: 543 12:46:31 -263.121659 0.186317 BFGS: 544 12:46:31 -263.121661 0.185374 BFGS: 545 12:46:31 -263.121661 0.185438 BFGS: 546 12:46:31 -263.121661 0.185649 BFGS: 547 12:46:31 -263.121661 0.185684 BFGS: 548 12:46:31 -263.121661 0.185765 BFGS: 549 12:46:31 -263.121662 0.185776 BFGS: 550 12:46:31 -263.121662 0.185727 BFGS: 551 12:46:31 -263.121663 0.185562 BFGS: 552 12:46:31 -263.121666 0.185138 BFGS: 553 12:46:31 -263.121673 0.184233 BFGS: 554 12:46:31 -263.121692 0.182340 BFGS: 555 12:46:31 -263.121740 0.178470 BFGS: 556 12:46:31 -263.121863 0.170503 BFGS: 557 12:46:31 -263.122170 0.178733 BFGS: 558 12:46:31 -263.122893 0.181843 BFGS: 559 12:46:31 -263.124351 0.159726 BFGS: 560 12:46:31 -263.126441 0.141425 BFGS: 561 12:46:31 -263.128020 0.088015 BFGS: 562 12:46:31 -263.128492 0.063565 BFGS: 563 12:46:31 -263.128544 0.057914 BFGS: 564 12:46:31 -263.128548 0.055508 BFGS: 565 12:46:31 -263.128550 0.053743 BFGS: 566 12:46:31 -263.128551 0.054274 BFGS: 567 12:46:31 -263.128551 0.055320 BFGS: 568 12:46:31 -263.128551 0.055438 BFGS: 569 12:46:31 -263.128551 0.055547 BFGS: 570 12:46:31 -263.128551 0.055587 BFGS: 571 12:46:32 -263.128552 0.055704 BFGS: 572 12:46:32 -263.128552 0.055924 BFGS: 573 12:46:32 -263.128552 0.056351 BFGS: 574 12:46:32 -263.128554 0.056966 BFGS: 575 12:46:32 -263.128558 0.057866 BFGS: 576 12:46:32 -263.128568 0.059010 BFGS: 577 12:46:32 -263.128594 0.060085 BFGS: 578 12:46:32 -263.128659 0.059796 BFGS: 579 12:46:32 -263.128799 0.056390 BFGS: 580 12:46:32 -263.129040 0.043433 BFGS: 581 12:46:32 -263.129291 0.022689 BFGS: 582 12:46:32 -263.129409 0.010886 BFGS: 583 12:46:32 -263.129428 0.005191 BFGS: 584 12:46:32 -263.129429 0.004928 BFGS: 585 12:46:32 -263.129429 0.004751 BFGS: 586 12:46:32 -263.129429 0.004645 BFGS: 587 12:46:32 -263.129429 0.004589 BFGS: 588 12:46:32 -263.129429 0.004567 BFGS: 589 12:46:32 -263.129429 0.004555 BFGS: 590 12:46:32 -263.129429 0.004557 BFGS: 591 12:46:32 -263.129429 0.004586 BFGS: 592 12:46:32 -263.129429 0.004605 BFGS: 593 12:46:32 -263.129429 0.004656 BFGS: 594 12:46:32 -263.129429 0.004726 BFGS: 595 12:46:32 -263.129429 0.004842 BFGS: 596 12:46:32 -263.129429 0.005016 BFGS: 597 12:46:33 -263.129429 0.005277 BFGS: 598 12:46:33 -263.129429 0.005632 BFGS: 599 12:46:33 -263.129430 0.006026 BFGS: 600 12:46:33 -263.129431 0.006180 BFGS: 601 12:46:33 -263.129433 0.005416 BFGS: 602 12:46:33 -263.129436 0.004307 BFGS: 603 12:46:33 -263.129437 0.001906 BFGS: 604 12:46:33 -263.129437 0.000309 BFGS: 605 12:46:33 -263.129437 0.000029 BFGS: 606 12:46:33 -263.129437 0.000003 BFGS: 607 12:46:33 -263.129437 0.000000 BFGS: 608 12:46:33 -263.129437 0.000000 BFGS: 609 12:46:33 -263.129437 0.000000 BFGS: 610 12:46:33 -263.129437 0.000000 BFGS: 611 12:46:33 -263.129437 0.000000 Minimization converged after 611 steps. Maximum force component: 1.1689447923621423e-08 eV/Angstrom Maximum stress component: 9.26253875246827e-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 2.13391754e-01] [3.33333330e-01 6.66666670e-01 3.77121894e-01] [3.33333330e-01 6.66666670e-01 5.39247162e-01] [3.33333330e-01 6.66666670e-01 4.87173965e-02] [3.33333330e-01 6.66666670e-01 7.06415959e-01] [9.99999997e-01 3.33333352e-09 9.02670411e-01] [9.99999997e-01 3.33333352e-09 7.11670847e-02] [9.99999997e-01 3.33333352e-09 7.29510589e-01] [9.99999997e-01 3.33333352e-09 3.36103308e-01] [9.99999997e-01 3.33333352e-09 5.14907373e-01] [6.66666663e-01 3.33333337e-01 9.32756651e-02] [6.66666663e-01 3.33333337e-01 3.58444778e-01] [6.66666663e-01 3.33333337e-01 5.58903990e-01] [6.66666663e-01 3.33333337e-01 9.30190792e-01] [3.33333330e-01 6.66666670e-01 8.75321322e-01] [3.33333330e-01 6.66666670e-01 6.23991430e-01] [3.33333330e-01 6.66666670e-01 4.57782365e-01] [3.33333330e-01 6.66666670e-01 2.97449875e-01] [3.33333330e-01 6.66666670e-01 1.30895095e-01] [9.99999997e-01 3.33333352e-09 9.84827622e-01] [9.99999997e-01 3.33333352e-09 8.12857121e-01] [9.99999997e-01 3.33333352e-09 2.46173306e-01] [9.99999997e-01 3.33333352e-09 4.19676146e-01] [9.99999997e-01 3.33333352e-09 5.96855772e-01] [6.66666663e-01 3.33333337e-01 4.76866406e-01] [6.66666663e-01 3.33333337e-01 2.72458748e-01] [6.66666663e-01 3.33333337e-01 8.45047722e-01] [6.66666663e-01 3.33333337e-01 1.29151103e-02]] cellpar = Cell([[3.414544865358042, -6.546752942462783e-18, -4.0367212504290045e-16], [-1.707272432679021, 2.95708259576178, -9.654465553937404e-15], [-4.067811068443508e-15, -1.2865411055149677e-13, 25.806267390146104]]) forces = [[-3.04796045e-25 -9.63989314e-24 1.93363165e-09] [-4.49677723e-26 -1.42221176e-24 2.85276365e-10] [ 1.45355332e-24 4.59720490e-23 -9.22136870e-09] [ 1.80398433e-24 5.70589897e-23 -1.14452385e-08] [-7.49482480e-25 -2.37041495e-23 4.75473049e-09] [-7.30540750e-25 -2.31013383e-23 4.63383470e-09] [-9.71077436e-26 -3.07126122e-24 6.16053291e-10] [ 5.80041572e-25 1.83451815e-23 -3.67979428e-09] [-6.70121625e-25 -2.11941755e-23 4.25126377e-09] [-8.15467749e-25 -2.57910892e-23 5.17334223e-09] [-2.97826429e-25 -9.41946263e-24 1.88941628e-09] [ 2.00793615e-25 6.35057124e-24 -1.27383835e-09] [ 5.70443415e-25 1.80434844e-23 -3.61926795e-09] [-6.51906563e-25 -2.06180812e-23 4.13570709e-09] [ 2.93382612e-25 9.27891644e-24 -1.86122463e-09] [ 5.92203948e-25 1.87298453e-23 -3.75695261e-09] [-7.27356901e-25 -2.30034424e-23 4.61418313e-09] [-2.16979272e-25 -6.86248076e-24 1.37652044e-09] [-1.84259370e-24 -5.82763676e-23 1.16894479e-08] [ 8.69167545e-25 2.74894717e-23 -5.51401471e-09] [-5.49147305e-25 -1.73680775e-23 3.48380049e-09] [ 5.58435837e-25 1.76618493e-23 -3.54272710e-09] [ 3.54863853e-25 1.12234056e-23 -2.25126274e-09] [ 3.19815437e-25 1.01149168e-23 -2.02891495e-09] [-4.73211542e-25 -1.49659633e-23 3.00197149e-09] [ 1.33398597e-25 4.21904498e-24 -8.46283126e-10] [ 5.83153415e-25 1.84434842e-23 -3.69951308e-09] [-1.42057096e-25 -4.49289040e-24 9.01212798e-10]] stress = [-9.26253875e-11 -9.26253875e-11 2.08580552e-11 -3.92250641e-25 -1.21345615e-26 4.71578600e-26] energy per atom = -9.397479898128038 =============================================== ==== 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 12:46:38 -81.281715 3.258337 BFGS: 1 12:46:38 -81.725846 3.239580 BFGS: 2 12:46:38 -82.200167 3.218133 BFGS: 3 12:46:38 -82.671352 3.195219 BFGS: 4 12:46:38 -83.139111 3.170732 BFGS: 5 12:46:38 -83.603146 3.144569 BFGS: 6 12:46:38 -84.063157 3.116630 BFGS: 7 12:46:38 -84.518836 3.086820 BFGS: 8 12:46:38 -84.969868 3.055047 BFGS: 9 12:46:38 -85.416678 3.021220 BFGS: 10 12:46:38 -85.861955 3.000272 BFGS: 11 12:46:39 -86.300864 2.964274 BFGS: 12 12:46:39 -86.733941 2.926197 BFGS: 13 12:46:39 -87.160564 2.883758 BFGS: 14 12:46:39 -87.580464 2.838705 BFGS: 15 12:46:39 -87.993272 2.790993 BFGS: 16 12:46:39 -88.398599 2.740558 BFGS: 17 12:46:39 -88.796040 2.687327 BFGS: 18 12:46:39 -89.185173 2.631217 BFGS: 19 12:46:39 -89.565563 2.572137 BFGS: 20 12:46:39 -89.936755 2.509994 BFGS: 21 12:46:39 -90.298283 2.444686 BFGS: 22 12:46:39 -90.649680 2.376820 BFGS: 23 12:46:39 -90.990470 2.304885 BFGS: 24 12:46:39 -91.320100 2.229474 BFGS: 25 12:46:39 -91.638038 2.150474 BFGS: 26 12:46:39 -91.943737 2.067772 BFGS: 27 12:46:39 -92.236634 1.981254 BFGS: 28 12:46:39 -92.516147 1.890803 BFGS: 29 12:46:40 -92.781683 1.796908 BFGS: 30 12:46:40 -93.032932 1.700280 BFGS: 31 12:46:40 -93.269094 1.597778 BFGS: 32 12:46:40 -93.489362 1.490591 BFGS: 33 12:46:40 -93.693097 1.378814 BFGS: 34 12:46:40 -93.879631 1.262401 BFGS: 35 12:46:40 -94.048280 1.141269 BFGS: 36 12:46:40 -94.198348 1.015335 BFGS: 37 12:46:40 -94.329134 0.884537 BFGS: 38 12:46:40 -94.439976 0.749172 BFGS: 39 12:46:40 -94.530218 0.608644 BFGS: 40 12:46:40 -94.599130 0.463304 BFGS: 41 12:46:40 -94.646124 0.313551 BFGS: 42 12:46:40 -94.670777 0.160322 BFGS: 43 12:46:40 -94.674903 0.064957 BFGS: 44 12:46:40 -94.675027 0.067470 BFGS: 45 12:46:40 -94.683199 0.191106 BFGS: 46 12:46:41 -94.689819 0.315526 BFGS: 47 12:46:41 -94.705208 0.291690 BFGS: 48 12:46:41 -94.720637 0.270793 BFGS: 49 12:46:41 -94.737372 0.267414 BFGS: 50 12:46:41 -94.757146 0.284495 BFGS: 51 12:46:41 -94.781195 0.315626 BFGS: 52 12:46:41 -94.809850 0.356952 BFGS: 53 12:46:41 -94.843104 0.405473 BFGS: 54 12:46:41 -94.880801 0.459531 BFGS: 55 12:46:41 -94.922721 0.514167 BFGS: 56 12:46:41 -94.968753 0.570595 BFGS: 57 12:46:41 -95.018786 0.627657 BFGS: 58 12:46:41 -95.072749 0.685162 BFGS: 59 12:46:41 -95.130587 0.742814 BFGS: 60 12:46:41 -95.192282 0.800750 BFGS: 61 12:46:41 -95.257812 0.858946 BFGS: 62 12:46:41 -95.327165 0.917460 BFGS: 63 12:46:41 -95.400324 0.976224 BFGS: 64 12:46:41 -95.477311 1.035361 BFGS: 65 12:46:41 -95.558113 1.094889 BFGS: 66 12:46:42 -95.642728 1.154790 BFGS: 67 12:46:42 -95.731176 1.215097 BFGS: 68 12:46:42 -95.823543 1.277266 BFGS: 69 12:46:42 -95.919737 1.338659 BFGS: 70 12:46:42 -96.019875 1.400361 BFGS: 71 12:46:42 -96.124026 1.464026 BFGS: 72 12:46:42 -96.232094 1.527057 BFGS: 73 12:46:42 -96.344204 1.590498 BFGS: 74 12:46:42 -96.460377 1.654558 BFGS: 75 12:46:42 -96.580665 1.720706 BFGS: 76 12:46:42 -96.705050 1.786260 BFGS: 77 12:46:42 -96.833677 1.852378 BFGS: 78 12:46:42 -96.966575 1.919224 BFGS: 79 12:46:42 -97.103794 1.986844 BFGS: 80 12:46:42 -97.245414 2.056691 BFGS: 81 12:46:42 -97.391428 2.126057 BFGS: 82 12:46:42 -97.542034 2.196143 BFGS: 83 12:46:42 -97.697289 2.267091 BFGS: 84 12:46:42 -97.857298 2.339668 BFGS: 85 12:46:42 -98.022104 2.413236 BFGS: 86 12:46:42 -98.191812 2.487046 BFGS: 87 12:46:42 -98.366638 2.561801 BFGS: 88 12:46:42 -98.546705 2.638043 BFGS: 89 12:46:42 -98.732152 2.715132 BFGS: 90 12:46:42 -98.923119 2.793058 BFGS: 91 12:46:42 -99.119800 2.872333 BFGS: 92 12:46:42 -99.322436 2.954104 BFGS: 93 12:46:43 -99.531146 3.035220 BFGS: 94 12:46:43 -99.746301 3.118775 BFGS: 95 12:46:43 -99.968087 3.202309 BFGS: 96 12:46:43 -100.196854 3.288308 BFGS: 97 12:46:43 -100.432875 3.374285 BFGS: 98 12:46:43 -100.676570 3.461859 BFGS: 99 12:46:43 -100.928327 3.550602 BFGS: 100 12:46:43 -101.188570 3.640390 BFGS: 101 12:46:43 -101.457787 3.731243 BFGS: 102 12:46:43 -101.736557 3.823681 BFGS: 103 12:46:43 -102.025503 3.916915 BFGS: 104 12:46:43 -102.325248 4.010324 BFGS: 105 12:46:43 -102.636462 4.104532 BFGS: 106 12:46:43 -102.959839 4.196934 BFGS: 107 12:46:43 -103.296445 4.291452 BFGS: 108 12:46:43 -103.647333 4.383885 BFGS: 109 12:46:43 -104.012925 4.471304 BFGS: 110 12:46:43 -104.393681 4.553646 BFGS: 111 12:46:43 -104.789988 4.630680 BFGS: 112 12:46:43 -105.202274 4.698265 BFGS: 113 12:46:43 -105.631751 4.757569 BFGS: 114 12:46:43 -106.081042 4.801506 BFGS: 115 12:46:43 -106.558151 4.831169 BFGS: 116 12:46:43 -107.078586 4.849969 BFGS: 117 12:46:43 -107.651419 4.861114 BFGS: 118 12:46:43 -108.246333 4.865530 BFGS: 119 12:46:43 -108.753315 4.835675 BFGS: 120 12:46:43 -109.339751 4.822031 BFGS: 121 12:46:43 -109.826545 4.756175 BFGS: 122 12:46:43 -110.495626 4.751508 BFGS: 123 12:46:43 -111.279119 4.763068 BFGS: 124 12:46:43 -112.124393 4.767408 BFGS: 125 12:46:43 -113.031647 4.766236 BFGS: 126 12:46:43 -113.984979 4.753796 BFGS: 127 12:46:43 -114.951104 4.718536 BFGS: 128 12:46:43 -115.789462 4.638858 BFGS: 129 12:46:43 -116.602793 4.645769 BFGS: 130 12:46:43 -117.362403 4.826123 BFGS: 131 12:46:43 -118.049498 4.981710 BFGS: 132 12:46:43 -118.662426 5.122601 BFGS: 133 12:46:44 -119.212419 5.253434 BFGS: 134 12:46:44 -119.714478 5.373780 BFGS: 135 12:46:44 -120.182303 5.482732 BFGS: 136 12:46:44 -120.626578 5.579844 BFGS: 137 12:46:44 -121.054986 5.667246 BFGS: 138 12:46:44 -121.472703 5.743086 BFGS: 139 12:46:44 -121.884480 5.810471 BFGS: 140 12:46:44 -122.292355 5.870230 BFGS: 141 12:46:44 -122.699350 5.923546 BFGS: 142 12:46:44 -123.106463 5.970962 BFGS: 143 12:46:44 -123.514594 6.013407 BFGS: 144 12:46:44 -123.925313 6.050855 BFGS: 145 12:46:44 -124.339153 6.083739 BFGS: 146 12:46:44 -124.756522 6.119581 BFGS: 147 12:46:44 -125.178218 6.143001 BFGS: 148 12:46:44 -125.603586 6.163096 BFGS: 149 12:46:44 -126.033002 6.179714 BFGS: 150 12:46:44 -126.466505 6.192997 BFGS: 151 12:46:44 -126.904011 6.202811 BFGS: 152 12:46:44 -127.345603 6.209360 BFGS: 153 12:46:44 -127.791336 6.212381 BFGS: 154 12:46:44 -128.241104 6.212105 BFGS: 155 12:46:44 -128.695180 6.208336 BFGS: 156 12:46:44 -129.152427 6.201462 BFGS: 157 12:46:44 -129.614517 6.191050 BFGS: 158 12:46:44 -130.081384 6.176656 BFGS: 159 12:46:44 -130.557423 6.155091 BFGS: 160 12:46:44 -131.037107 6.129330 BFGS: 161 12:46:44 -131.521933 6.100561 BFGS: 162 12:46:44 -132.011277 6.068761 BFGS: 163 12:46:44 -132.506684 6.045531 BFGS: 164 12:46:44 -133.004759 6.005153 BFGS: 165 12:46:44 -133.509977 5.961202 BFGS: 166 12:46:44 -134.019501 5.914559 BFGS: 167 12:46:44 -134.536919 5.862248 BFGS: 168 12:46:45 -135.058392 5.840477 BFGS: 169 12:46:45 -135.587993 5.952539 BFGS: 170 12:46:45 -136.123114 6.044253 BFGS: 171 12:46:45 -136.666356 6.150015 BFGS: 172 12:46:45 -137.215425 6.238638 BFGS: 173 12:46:45 -137.771929 6.339921 BFGS: 174 12:46:45 -138.334895 6.424452 BFGS: 175 12:46:45 -138.905841 6.517216 BFGS: 176 12:46:45 -139.483344 6.597464 BFGS: 177 12:46:45 -140.068664 6.682408 BFGS: 178 12:46:45 -140.660867 6.758083 BFGS: 179 12:46:45 -141.261591 6.835861 BFGS: 180 12:46:45 -141.869198 6.905656 BFGS: 181 12:46:45 -142.485459 6.977641 BFGS: 182 12:46:45 -143.109139 7.040813 BFGS: 183 12:46:45 -143.740964 7.104711 BFGS: 184 12:46:45 -144.380850 7.162380 BFGS: 185 12:46:45 -145.030620 7.219364 BFGS: 186 12:46:45 -145.688653 7.270046 BFGS: 187 12:46:45 -146.357418 7.319402 BFGS: 188 12:46:45 -147.033989 7.363553 BFGS: 189 12:46:45 -147.722484 7.406293 BFGS: 190 12:46:45 -148.420655 7.445258 BFGS: 191 12:46:45 -149.132460 7.478926 BFGS: 192 12:46:45 -149.854893 7.510565 BFGS: 193 12:46:45 -150.592371 7.536740 BFGS: 194 12:46:45 -151.342336 7.562275 BFGS: 195 12:46:45 -152.108960 7.581385 BFGS: 196 12:46:45 -152.890406 7.601112 BFGS: 197 12:46:45 -153.690025 7.613906 BFGS: 198 12:46:45 -154.506503 7.629331 BFGS: 199 12:46:45 -155.341510 7.637110 BFGS: 200 12:46:45 -156.192697 7.647676 BFGS: 201 12:46:45 -157.058158 7.656357 BFGS: 202 12:46:45 -157.933329 7.668370 BFGS: 203 12:46:45 -158.813079 7.661097 BFGS: 204 12:46:45 -159.581133 7.615533 BFGS: 205 12:46:45 -160.403231 7.666639 BFGS: 206 12:46:46 -161.124071 10.488359 BFGS: 207 12:46:46 -162.013466 9.924506 BFGS: 208 12:46:46 -162.893397 9.428834 BFGS: 209 12:46:46 -163.766605 8.934632 BFGS: 210 12:46:46 -164.644226 8.429191 BFGS: 211 12:46:46 -165.532612 7.888441 BFGS: 212 12:46:46 -166.414430 7.689663 BFGS: 213 12:46:46 -167.266603 7.600310 BFGS: 214 12:46:46 -168.097845 7.729936 BFGS: 215 12:46:46 -168.918769 7.877098 BFGS: 216 12:46:46 -169.746540 8.043698 BFGS: 217 12:46:46 -170.591096 8.214505 BFGS: 218 12:46:46 -171.460002 8.384468 BFGS: 219 12:46:46 -172.346021 8.553383 BFGS: 220 12:46:46 -173.222775 8.701649 BFGS: 221 12:46:46 -174.100726 8.863277 BFGS: 222 12:46:46 -174.974237 8.997198 BFGS: 223 12:46:46 -175.863827 9.155346 BFGS: 224 12:46:46 -176.748878 9.553000 BFGS: 225 12:46:46 -177.674249 10.123044 BFGS: 226 12:46:46 -178.575973 10.796616 BFGS: 227 12:46:46 -179.562812 11.195412 BFGS: 228 12:46:46 -180.498916 11.795050 BFGS: 229 12:46:46 -181.458562 12.121020 BFGS: 230 12:46:46 -182.437571 12.522047 BFGS: 231 12:46:46 -183.364141 12.785014 BFGS: 232 12:46:46 -184.287348 13.027495 BFGS: 233 12:46:46 -185.187766 13.191662 BFGS: 234 12:46:46 -186.081879 13.330687 BFGS: 235 12:46:46 -186.963641 13.422136 BFGS: 236 12:46:46 -187.841794 13.481075 BFGS: 237 12:46:46 -188.713615 13.502646 BFGS: 238 12:46:46 -189.583361 13.492208 BFGS: 239 12:46:47 -190.450794 13.447524 BFGS: 240 12:46:47 -191.318469 13.370637 BFGS: 241 12:46:47 -192.187276 13.259896 BFGS: 242 12:46:47 -193.059649 13.116774 BFGS: 243 12:46:47 -193.937435 12.937132 BFGS: 244 12:46:47 -194.825068 12.718706 BFGS: 245 12:46:47 -195.723838 12.469099 BFGS: 246 12:46:47 -196.638086 12.179843 BFGS: 247 12:46:47 -197.570612 11.851410 BFGS: 248 12:46:47 -198.525662 11.486596 BFGS: 249 12:46:47 -199.495179 11.486772 BFGS: 250 12:46:47 -200.440906 11.742113 BFGS: 251 12:46:47 -201.370733 12.022899 BFGS: 252 12:46:47 -202.289747 12.325127 BFGS: 253 12:46:47 -203.203159 12.633834 BFGS: 254 12:46:47 -204.114695 12.939776 BFGS: 255 12:46:47 -205.028365 13.252971 BFGS: 256 12:46:47 -205.946048 13.557939 BFGS: 257 12:46:47 -206.870248 13.857269 BFGS: 258 12:46:47 -207.803125 14.134367 BFGS: 259 12:46:47 -208.745097 14.393462 BFGS: 260 12:46:47 -209.697346 14.621952 BFGS: 261 12:46:47 -210.658398 14.833495 BFGS: 262 12:46:47 -211.629657 15.008262 BFGS: 263 12:46:47 -212.609017 15.160530 BFGS: 264 12:46:47 -213.606532 15.247808 BFGS: 265 12:46:47 -214.637211 15.294851 BFGS: 266 12:46:47 -215.775074 15.202782 BFGS: 267 12:46:47 -217.037342 14.873691 BFGS: 268 12:46:47 -218.608174 14.036832 BFGS: 269 12:46:47 -220.183123 13.155631 BFGS: 270 12:46:47 -221.743422 12.313753 BFGS: 271 12:46:48 -223.271007 11.703825 BFGS: 272 12:46:48 -224.726337 11.144035 BFGS: 273 12:46:48 -226.159208 11.487136 BFGS: 274 12:46:48 -227.539254 12.043424 BFGS: 275 12:46:48 -228.907124 12.398640 BFGS: 276 12:46:48 -230.244815 12.797883 BFGS: 277 12:46:48 -231.582041 13.074863 BFGS: 278 12:46:48 -232.909885 13.362559 BFGS: 279 12:46:48 -234.244858 13.571371 BFGS: 280 12:46:48 -235.584196 13.752489 BFGS: 281 12:46:48 -236.937022 13.880390 BFGS: 282 12:46:48 -238.246684 13.935188 BFGS: 283 12:46:48 -239.493820 13.904776 BFGS: 284 12:46:48 -240.668906 13.779084 BFGS: 285 12:46:48 -241.765780 13.547751 BFGS: 286 12:46:48 -242.781201 13.203242 BFGS: 287 12:46:48 -243.716215 12.744242 BFGS: 288 12:46:48 -244.576035 12.170111 BFGS: 289 12:46:48 -245.368223 11.495837 BFGS: 290 12:46:48 -246.103988 10.719139 BFGS: 291 12:46:48 -246.795223 9.850880 BFGS: 292 12:46:48 -247.455846 8.887907 BFGS: 293 12:46:48 -248.102106 7.817901 BFGS: 294 12:46:48 -248.755596 7.063623 BFGS: 295 12:46:48 -249.447425 6.961509 BFGS: 296 12:46:48 -250.199778 6.786956 BFGS: 297 12:46:48 -250.850689 6.557264 BFGS: 298 12:46:48 -251.453015 6.258698 BFGS: 299 12:46:48 -252.022207 5.877497 BFGS: 300 12:46:48 -252.554810 5.398495 BFGS: 301 12:46:48 -253.035235 4.802557 BFGS: 302 12:46:49 -253.446433 4.068099 BFGS: 303 12:46:49 -253.768154 3.793457 BFGS: 304 12:46:49 -254.023441 3.587963 BFGS: 305 12:46:49 -254.197840 3.222468 BFGS: 306 12:46:49 -254.395399 2.564672 BFGS: 307 12:46:49 -254.511704 2.261659 BFGS: 308 12:46:49 -254.600955 2.175363 BFGS: 309 12:46:49 -254.714024 1.981983 BFGS: 310 12:46:49 -254.827213 1.950967 BFGS: 311 12:46:49 -254.922436 1.807956 BFGS: 312 12:46:49 -254.970836 1.697218 BFGS: 313 12:46:49 -255.003340 1.581796 BFGS: 314 12:46:49 -255.043479 1.425788 BFGS: 315 12:46:49 -255.089290 1.233961 BFGS: 316 12:46:49 -255.124565 1.038737 BFGS: 317 12:46:49 -255.145690 0.879789 BFGS: 318 12:46:49 -255.160705 0.704688 BFGS: 319 12:46:49 -255.177405 0.556591 BFGS: 320 12:46:49 -255.196588 0.527955 BFGS: 321 12:46:49 -255.213839 0.457330 BFGS: 322 12:46:49 -255.227286 0.412140 BFGS: 323 12:46:49 -255.237504 0.518541 BFGS: 324 12:46:49 -255.246151 0.549782 BFGS: 325 12:46:49 -255.254080 0.534557 BFGS: 326 12:46:49 -255.261800 0.577308 BFGS: 327 12:46:49 -255.269444 0.538199 BFGS: 328 12:46:49 -255.276250 0.406168 BFGS: 329 12:46:49 -255.281041 0.315419 BFGS: 330 12:46:49 -255.284450 0.270275 BFGS: 331 12:46:49 -255.287391 0.222984 BFGS: 332 12:46:49 -255.290333 0.170990 BFGS: 333 12:46:49 -255.293237 0.126348 BFGS: 334 12:46:49 -255.295520 0.122277 BFGS: 335 12:46:50 -255.296764 0.106011 BFGS: 336 12:46:50 -255.297343 0.126367 BFGS: 337 12:46:50 -255.297692 0.135561 BFGS: 338 12:46:50 -255.297977 0.148362 BFGS: 339 12:46:50 -255.298225 0.150444 BFGS: 340 12:46:50 -255.298448 0.143718 BFGS: 341 12:46:50 -255.298662 0.133660 BFGS: 342 12:46:50 -255.298901 0.125409 BFGS: 343 12:46:50 -255.299164 0.124000 BFGS: 344 12:46:50 -255.299400 0.131281 BFGS: 345 12:46:50 -255.299576 0.141234 BFGS: 346 12:46:50 -255.299730 0.147356 BFGS: 347 12:46:50 -255.299939 0.146761 BFGS: 348 12:46:50 -255.300276 0.133136 BFGS: 349 12:46:50 -255.300733 0.101177 BFGS: 350 12:46:51 -255.301156 0.097108 BFGS: 351 12:46:51 -255.301420 0.084377 BFGS: 352 12:46:51 -255.301578 0.067998 BFGS: 353 12:46:51 -255.301703 0.065043 BFGS: 354 12:46:51 -255.301791 0.077152 BFGS: 355 12:46:51 -255.301834 0.079110 BFGS: 356 12:46:51 -255.301858 0.082042 BFGS: 357 12:46:51 -255.301878 0.084465 BFGS: 358 12:46:51 -255.301901 0.086764 BFGS: 359 12:46:51 -255.301931 0.089699 BFGS: 360 12:46:51 -255.301963 0.092311 BFGS: 361 12:46:51 -255.301995 0.093312 BFGS: 362 12:46:51 -255.302034 0.091264 BFGS: 363 12:46:51 -255.302086 0.083767 BFGS: 364 12:46:51 -255.302144 0.069477 BFGS: 365 12:46:52 -255.302188 0.064584 BFGS: 366 12:46:52 -255.302212 0.067084 BFGS: 367 12:46:52 -255.302224 0.065959 BFGS: 368 12:46:52 -255.302231 0.064265 BFGS: 369 12:46:52 -255.302235 0.063307 BFGS: 370 12:46:52 -255.302237 0.063101 BFGS: 371 12:46:52 -255.302238 0.063200 BFGS: 372 12:46:52 -255.302238 0.063322 BFGS: 373 12:46:52 -255.302238 0.063387 BFGS: 374 12:46:52 -255.302238 0.063369 BFGS: 375 12:46:52 -255.302238 0.063350 BFGS: 376 12:46:52 -255.302238 0.063463 BFGS: 377 12:46:52 -255.302238 0.063652 BFGS: 378 12:46:52 -255.302238 0.063667 BFGS: 379 12:46:52 -255.302238 0.063687 BFGS: 380 12:46:52 -255.302238 0.063695 BFGS: 381 12:46:52 -255.302238 0.063700 BFGS: 382 12:46:52 -255.302239 0.063697 BFGS: 383 12:46:52 -255.302239 0.063673 BFGS: 384 12:46:52 -255.302241 0.063589 BFGS: 385 12:46:52 -255.302244 0.063343 BFGS: 386 12:46:52 -255.302254 0.062669 BFGS: 387 12:46:52 -255.302278 0.060895 BFGS: 388 12:46:52 -255.302336 0.067561 BFGS: 389 12:46:52 -255.302466 0.072072 BFGS: 390 12:46:52 -255.302694 0.065343 BFGS: 391 12:46:52 -255.302940 0.039537 BFGS: 392 12:46:52 -255.303062 0.014680 BFGS: 393 12:46:52 -255.303082 0.002509 BFGS: 394 12:46:52 -255.303083 0.000285 BFGS: 395 12:46:53 -255.303083 0.000042 BFGS: 396 12:46:53 -255.303083 0.000018 BFGS: 397 12:46:53 -255.303083 0.000006 BFGS: 398 12:46:53 -255.303083 0.000001 BFGS: 399 12:46:53 -255.303083 0.000000 BFGS: 400 12:46:53 -255.303083 0.000000 BFGS: 401 12:46:53 -255.303083 0.000000 BFGS: 402 12:46:53 -255.303083 0.000000 BFGS: 403 12:46:53 -255.303083 0.000000 Minimization converged after 403 steps. Maximum force component: 1.0394130412817202e-08 eV/Angstrom Maximum stress component: 5.330862898902351e-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 2.48987362e-01] [3.33333330e-01 6.66666670e-01 4.12729753e-01] [3.33333330e-01 6.66666670e-01 8.56059334e-02] [3.33333330e-01 6.66666670e-01 9.21434243e-01] [3.33333330e-01 6.66666670e-01 5.74054789e-01] [9.99999997e-01 3.33333348e-09 7.18109168e-01] [9.99999997e-01 3.33333348e-09 8.87796197e-01] [9.99999997e-01 3.33333348e-09 5.51307243e-01] [9.99999997e-01 3.33333348e-09 6.82045182e-02] [9.99999997e-01 3.33333348e-09 3.84155246e-01] [6.66666663e-01 3.33333337e-01 6.88034607e-01] [6.66666663e-01 3.33333337e-01 5.27552887e-01] [6.66666663e-01 3.33333337e-01 2.78630990e-01] [6.66666663e-01 3.33333337e-01 1.11798154e-01] [3.33333330e-01 6.66666670e-01 3.94683346e-03] [3.33333330e-01 6.66666670e-01 3.33074706e-01] [3.33333330e-01 6.66666670e-01 1.64469152e-01] [3.33333330e-01 6.66666670e-01 4.94576816e-01] [3.33333330e-01 6.66666670e-01 8.40069604e-01] [9.99999997e-01 3.33333348e-09 6.36960723e-01] [9.99999997e-01 3.33333348e-09 8.00496998e-01] [9.99999997e-01 3.33333348e-09 4.68269753e-01] [9.99999997e-01 3.33333348e-09 9.69656077e-01] [9.99999997e-01 3.33333348e-09 3.02474904e-01] [6.66666663e-01 3.33333337e-01 1.98380902e-01] [6.66666663e-01 3.33333337e-01 4.41011920e-01] [6.66666663e-01 3.33333337e-01 3.11599743e-02] [6.66666663e-01 3.33333337e-01 6.07040106e-01]] cellpar = Cell([[3.3706701024429595, -5.006985703008813e-17, -6.106020965059506e-16], [-1.6853350512214798, 2.9190859364922783, -1.0750551949299389e-14], [-5.408190946024663e-15, -1.2806362695769527e-13, 26.343041733422687]]) forces = [[-1.66548364e-24 -3.94391633e-23 8.11273470e-09] [ 1.40920700e-24 3.33671324e-23 -6.86373150e-09] [-4.39323169e-25 -1.04029830e-23 2.13992233e-09] [ 1.74286244e-24 4.12702302e-23 -8.48940033e-09] [-1.16934833e-25 -2.76896637e-24 5.69584029e-10] [ 2.13390096e-24 5.05298535e-23 -1.03941304e-08] [ 4.63234494e-25 1.09691929e-23 -2.25639326e-09] [ 3.07073432e-25 7.27136630e-24 -1.49574013e-09] [ 2.06487759e-25 4.88954099e-24 -1.00579208e-09] [-6.52172318e-25 -1.54445513e-23 3.17697675e-09] [-8.77894675e-25 -2.07888631e-23 4.27632150e-09] [ 7.19466944e-25 1.70366667e-23 -3.50448938e-09] [ 1.70218734e-24 4.03070615e-23 -8.29127386e-09] [ 7.27993088e-25 1.72372537e-23 -3.54576079e-09] [-3.96156964e-25 -9.38065800e-24 1.92962726e-09] [-1.25361787e-25 -2.96851301e-24 6.10631324e-10] [-1.24004999e-25 -2.93632188e-24 6.04009520e-10] [-3.38428453e-25 -8.01383967e-24 1.64846895e-09] [-7.18124116e-25 -1.70048691e-23 3.49794853e-09] [-1.36097565e-24 -3.22273159e-23 6.62924788e-09] [-9.16446679e-25 -2.17010617e-23 4.46396833e-09] [-1.31570212e-26 -3.10856407e-25 6.39490741e-11] [-6.02579704e-25 -1.42688273e-23 2.93513718e-09] [ 7.67351947e-26 1.81844864e-24 -3.74049801e-10] [-8.54512177e-25 -2.02344532e-23 4.16228291e-09] [-2.05323688e-25 -4.86058394e-24 9.99845645e-10] [-2.41478314e-25 -5.71818618e-24 1.17624669e-09] [ 1.59334524e-25 3.77313016e-24 -7.76143295e-10]] stress = [ 5.33086290e-11 5.33086290e-11 2.23504381e-11 4.20695455e-25 -1.18185941e-25 2.12013211e-27] energy per atom = -9.117967264835235 =============================================== 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