element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP32_156_6a5b5c_6a5b5c 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', 'z29', 'z30', 'z31', 'z32'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7985', '13.077873', '0.10935696', '0.29685751', '0.48435488', '0.98432531', '0.67185678', '0.8593304', '0.93749921', '0.81251511', '0.62501192', '0.43750338', '0.25001461', '0.062523263', '0.046892124', '0.6093591', '0.23435486', '0.79685978', '0.42185574', '0.37501291', '0.75001239', '0.56252599', '0.18750056', '1.3868334e-05', '0.35935763', '0.54685801', '0.92189232', '0.17185533', '0.73435731', '0.3125244', '0.12501113', '0.5000149', '0.68750117', '0.87501115'] Parameter values for parameter set 1: ['3.798', '13.086151', '0.10935814', '0.35933078', '0.48432665', '0.60932788', '0.98432645', '0.73435543', '0.93749454', '0.68750359', '0.56251577', '0.43749948', '0.31251544', '0.062523206', '0.79682959', '0.92185544', '0.54689393', '0.17182663', '0.29685888', '0.87501349', '0.12500343', '0.75000709', '0.25001373', '0.5000129', '0.85939427', '0.046892703', '0.23439126', '0.42189354', '0.67189222', '0.37501085', '0.62501162', '0.18750033', '0.81252613', '1.4621651e-05'] Parameter values for parameter set 2: ['3.7984', '13.080455', '0.1093573', '0.29682699', '0.42185505', '0.98432227', '0.67182314', '0.7968573', '0.93749411', '0.750017', '0.62500349', '0.37501331', '0.25000707', '0.062526685', '0.73439266', '0.92185616', '0.17185613', '0.54689736', '0.35939767', '0.87501102', '0.12501034', '0.68750323', '0.31252552', '0.50001468', '0.04689484', '0.23435614', '0.4843236', '0.60935865', '0.85936016', '0.43749048', '0.56252705', '0.18749766', '1.6667905e-05', '0.81252627'] 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', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935696e-01] [0.0000000e+00 0.0000000e+00 2.9685751e-01] [0.0000000e+00 0.0000000e+00 4.8435488e-01] [0.0000000e+00 0.0000000e+00 9.8432531e-01] [0.0000000e+00 0.0000000e+00 6.7185678e-01] [0.0000000e+00 0.0000000e+00 8.5933040e-01] [3.3333333e-01 6.6666667e-01 4.6892124e-02] [3.3333333e-01 6.6666667e-01 6.0935910e-01] [3.3333333e-01 6.6666667e-01 2.3435486e-01] [3.3333333e-01 6.6666667e-01 7.9685978e-01] [3.3333333e-01 6.6666667e-01 4.2185574e-01] [6.6666667e-01 3.3333333e-01 3.5935763e-01] [6.6666667e-01 3.3333333e-01 5.4685801e-01] [6.6666667e-01 3.3333333e-01 9.2189232e-01] [6.6666667e-01 3.3333333e-01 1.7185533e-01] [6.6666667e-01 3.3333333e-01 7.3435731e-01] [0.0000000e+00 0.0000000e+00 9.3749921e-01] [0.0000000e+00 0.0000000e+00 8.1251511e-01] [0.0000000e+00 0.0000000e+00 6.2501192e-01] [0.0000000e+00 0.0000000e+00 4.3750338e-01] [0.0000000e+00 0.0000000e+00 2.5001461e-01] [0.0000000e+00 0.0000000e+00 6.2523263e-02] [3.3333333e-01 6.6666667e-01 3.7501291e-01] [3.3333333e-01 6.6666667e-01 7.5001239e-01] [3.3333333e-01 6.6666667e-01 5.6252599e-01] [3.3333333e-01 6.6666667e-01 1.8750056e-01] [3.3333333e-01 6.6666667e-01 1.3868334e-05] [6.6666667e-01 3.3333333e-01 3.1252440e-01] [6.6666667e-01 3.3333333e-01 1.2501113e-01] [6.6666667e-01 3.3333333e-01 5.0001490e-01] [6.6666667e-01 3.3333333e-01 6.8750117e-01] [6.6666667e-01 3.3333333e-01 8.7501115e-01]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 49.6763]] ========================================= Step Time Energy fmax BFGS: 0 11:46:43 -92.886206 3.221473 BFGS: 1 11:46:43 -93.328177 3.206371 BFGS: 2 11:46:44 -93.805747 3.188587 BFGS: 3 11:46:44 -94.280433 3.169367 BFGS: 4 11:46:44 -94.752051 3.148696 BFGS: 5 11:46:44 -95.220407 3.126548 BFGS: 6 11:46:44 -95.685296 3.102894 BFGS: 7 11:46:44 -96.146504 3.077699 BFGS: 8 11:46:44 -96.603807 3.050924 BFGS: 9 11:46:44 -97.056973 3.022526 BFGS: 10 11:46:44 -97.506399 2.999996 BFGS: 11 11:46:44 -97.954933 2.983705 BFGS: 12 11:46:44 -98.398121 2.950342 BFGS: 13 11:46:45 -98.836263 2.916646 BFGS: 14 11:46:45 -99.268965 2.879765 BFGS: 15 11:46:45 -99.695982 2.840902 BFGS: 16 11:46:45 -100.117026 2.800015 BFGS: 17 11:46:45 -100.531798 2.757052 BFGS: 18 11:46:45 -100.939988 2.711955 BFGS: 19 11:46:45 -101.341275 2.664663 BFGS: 20 11:46:45 -101.735328 2.615109 BFGS: 21 11:46:45 -102.121806 2.563226 BFGS: 22 11:46:45 -102.500354 2.508943 BFGS: 23 11:46:45 -102.870609 2.452184 BFGS: 24 11:46:45 -103.232196 2.392875 BFGS: 25 11:46:45 -103.584733 2.331142 BFGS: 26 11:46:45 -103.927826 2.266495 BFGS: 27 11:46:45 -104.261054 2.199055 BFGS: 28 11:46:45 -104.583992 2.128736 BFGS: 29 11:46:45 -104.896205 2.055449 BFGS: 30 11:46:45 -105.197240 1.979104 BFGS: 31 11:46:45 -105.486635 1.899607 BFGS: 32 11:46:45 -105.763910 1.816862 BFGS: 33 11:46:45 -106.028574 1.730769 BFGS: 34 11:46:45 -106.280231 1.642027 BFGS: 35 11:46:45 -106.518260 1.549041 BFGS: 36 11:46:45 -106.742103 1.452327 BFGS: 37 11:46:45 -106.951208 1.351823 BFGS: 38 11:46:45 -107.145005 1.247432 BFGS: 39 11:46:46 -107.322906 1.139039 BFGS: 40 11:46:46 -107.484305 1.026526 BFGS: 41 11:46:46 -107.628576 0.909772 BFGS: 42 11:46:46 -107.755078 0.788651 BFGS: 43 11:46:46 -107.863226 0.663615 BFGS: 44 11:46:46 -107.952302 0.533457 BFGS: 45 11:46:46 -108.021567 0.398460 BFGS: 46 11:46:46 -108.070304 0.258584 BFGS: 47 11:46:46 -108.097780 0.113710 BFGS: 48 11:46:46 -108.103984 0.005331 BFGS: 49 11:46:46 -108.103995 0.005247 BFGS: 50 11:46:46 -108.104001 0.005103 BFGS: 51 11:46:46 -108.104035 0.008154 BFGS: 52 11:46:46 -108.104084 0.011562 BFGS: 53 11:46:46 -108.104156 0.013060 BFGS: 54 11:46:46 -108.104213 0.014697 BFGS: 55 11:46:47 -108.104255 0.014513 BFGS: 56 11:46:47 -108.104299 0.012493 BFGS: 57 11:46:47 -108.104365 0.013479 BFGS: 58 11:46:47 -108.104444 0.014920 BFGS: 59 11:46:47 -108.104503 0.012054 BFGS: 60 11:46:47 -108.104534 0.016916 BFGS: 61 11:46:47 -108.104565 0.022297 BFGS: 62 11:46:47 -108.104638 0.031751 BFGS: 63 11:46:47 -108.104845 0.053014 BFGS: 64 11:46:47 -108.105925 0.133947 BFGS: 65 11:46:47 -108.110011 0.223738 BFGS: 66 11:46:47 -108.121040 0.181766 BFGS: 67 11:46:47 -108.132537 0.192288 BFGS: 68 11:46:47 -108.143391 0.288580 BFGS: 69 11:46:47 -108.155165 0.359182 BFGS: 70 11:46:47 -108.172967 0.409273 BFGS: 71 11:46:47 -108.195886 0.447359 BFGS: 72 11:46:47 -108.222777 0.481174 BFGS: 73 11:46:47 -108.253142 0.515145 BFGS: 74 11:46:47 -108.286779 0.551389 BFGS: 75 11:46:47 -108.323585 0.587660 BFGS: 76 11:46:47 -108.363643 0.626044 BFGS: 77 11:46:47 -108.406942 0.665985 BFGS: 78 11:46:48 -108.453508 0.707368 BFGS: 79 11:46:48 -108.503358 0.749980 BFGS: 80 11:46:48 -108.556518 0.793714 BFGS: 81 11:46:48 -108.613005 0.838451 BFGS: 82 11:46:48 -108.672830 0.884051 BFGS: 83 11:46:48 -108.736014 0.930442 BFGS: 84 11:46:48 -108.802578 0.977544 BFGS: 85 11:46:48 -108.872530 1.025326 BFGS: 86 11:46:48 -108.945882 1.073758 BFGS: 87 11:46:48 -109.022643 1.122733 BFGS: 88 11:46:48 -109.102846 1.172791 BFGS: 89 11:46:48 -109.186491 1.222670 BFGS: 90 11:46:48 -109.273635 1.273647 BFGS: 91 11:46:48 -109.364306 1.324465 BFGS: 92 11:46:48 -109.458579 1.376457 BFGS: 93 11:46:48 -109.556564 1.428946 BFGS: 94 11:46:48 -109.658344 1.481993 BFGS: 95 11:46:48 -109.764014 1.534932 BFGS: 96 11:46:48 -109.873760 1.588420 BFGS: 97 11:46:48 -109.987834 1.642562 BFGS: 98 11:46:48 -110.106565 1.697476 BFGS: 99 11:46:48 -110.230404 1.753342 BFGS: 100 11:46:48 -110.359988 1.811039 BFGS: 101 11:46:48 -110.496103 1.870091 BFGS: 102 11:46:48 -110.640094 1.931709 BFGS: 103 11:46:48 -110.793399 1.995322 BFGS: 104 11:46:49 -110.958340 2.062664 BFGS: 105 11:46:49 -111.137665 2.134809 BFGS: 106 11:46:49 -111.335074 2.213542 BFGS: 107 11:46:49 -111.554796 2.299754 BFGS: 108 11:46:49 -111.801789 2.394554 BFGS: 109 11:46:49 -112.081422 2.497861 BFGS: 110 11:46:49 -112.400011 2.610955 BFGS: 111 11:46:49 -112.764970 2.733765 BFGS: 112 11:46:49 -113.182060 2.863142 BFGS: 113 11:46:49 -113.668278 2.995614 BFGS: 114 11:46:49 -114.217894 3.136126 BFGS: 115 11:46:49 -114.873670 3.518327 BFGS: 116 11:46:49 -115.560824 3.873079 BFGS: 117 11:46:49 -116.384946 4.308039 BFGS: 118 11:46:49 -117.162489 4.581578 BFGS: 119 11:46:49 -118.167287 4.954991 BFGS: 120 11:46:49 -119.057444 5.142324 BFGS: 121 11:46:49 -120.264766 5.431238 BFGS: 122 11:46:49 -121.328887 5.556737 BFGS: 123 11:46:49 -122.696134 5.714585 BFGS: 124 11:46:49 -123.885938 5.787429 BFGS: 125 11:46:49 -125.202950 5.981744 BFGS: 126 11:46:49 -126.442666 6.014638 BFGS: 127 11:46:49 -127.626142 5.874737 BFGS: 128 11:46:49 -128.659596 5.780639 BFGS: 129 11:46:49 -129.697151 5.707657 BFGS: 130 11:46:49 -130.554631 5.637984 BFGS: 131 11:46:50 -131.298134 5.568670 BFGS: 132 11:46:50 -131.975709 5.583690 BFGS: 133 11:46:50 -132.614788 5.628260 BFGS: 134 11:46:50 -133.231726 5.662665 BFGS: 135 11:46:50 -133.838451 5.688249 BFGS: 136 11:46:50 -134.443007 5.706003 BFGS: 137 11:46:50 -135.051677 5.716690 BFGS: 138 11:46:50 -135.669480 5.720780 BFGS: 139 11:46:50 -136.300887 5.718593 BFGS: 140 11:46:50 -136.951529 5.710103 BFGS: 141 11:46:50 -137.625282 5.696330 BFGS: 142 11:46:50 -138.326308 5.673494 BFGS: 143 11:46:50 -139.059645 5.641620 BFGS: 144 11:46:50 -139.828408 5.599211 BFGS: 145 11:46:50 -140.635003 5.543980 BFGS: 146 11:46:50 -141.481447 5.473193 BFGS: 147 11:46:50 -142.368735 5.383673 BFGS: 148 11:46:50 -143.296207 5.272078 BFGS: 149 11:46:50 -144.262285 5.135088 BFGS: 150 11:46:50 -145.263623 4.969818 BFGS: 151 11:46:50 -146.295202 4.923936 BFGS: 152 11:46:50 -147.348170 5.004578 BFGS: 153 11:46:51 -148.413080 5.068438 BFGS: 154 11:46:51 -149.480559 5.117343 BFGS: 155 11:46:51 -150.537332 5.144956 BFGS: 156 11:46:51 -151.575933 5.154023 BFGS: 157 11:46:51 -152.588002 5.149897 BFGS: 158 11:46:51 -153.567184 5.132631 BFGS: 159 11:46:51 -154.510090 5.105143 BFGS: 160 11:46:51 -155.414939 5.066506 BFGS: 161 11:46:51 -156.283304 5.025317 BFGS: 162 11:46:51 -157.118477 4.977075 BFGS: 163 11:46:51 -157.926903 4.925612 BFGS: 164 11:46:51 -158.715255 4.872567 BFGS: 165 11:46:51 -159.475188 4.891176 BFGS: 166 11:46:51 -160.221003 4.952811 BFGS: 167 11:46:51 -160.961485 5.007968 BFGS: 168 11:46:51 -161.703678 5.056805 BFGS: 169 11:46:51 -162.505725 5.120697 BFGS: 170 11:46:51 -163.441901 5.158435 BFGS: 171 11:46:51 -164.187522 5.158888 BFGS: 172 11:46:51 -165.123620 5.477287 BFGS: 173 11:46:51 -166.057720 5.938870 BFGS: 174 11:46:51 -167.095768 6.304116 BFGS: 175 11:46:51 -168.049981 6.538290 BFGS: 176 11:46:52 -168.865575 6.676294 BFGS: 177 11:46:52 -169.586431 6.760151 BFGS: 178 11:46:52 -170.240223 6.811596 BFGS: 179 11:46:52 -170.840249 6.841991 BFGS: 180 11:46:52 -171.418902 6.861880 BFGS: 181 11:46:52 -171.995501 6.875906 BFGS: 182 11:46:52 -172.577699 6.885629 BFGS: 183 11:46:52 -173.171362 6.891777 BFGS: 184 11:46:52 -173.779410 6.894255 BFGS: 185 11:46:52 -174.403727 6.892449 BFGS: 186 11:46:52 -175.045126 6.885233 BFGS: 187 11:46:52 -175.704593 6.871418 BFGS: 188 11:46:52 -176.382525 6.849217 BFGS: 189 11:46:52 -177.079429 6.816562 BFGS: 190 11:46:52 -177.796156 6.770903 BFGS: 191 11:46:53 -178.533186 6.709144 BFGS: 192 11:46:53 -179.293335 6.630405 BFGS: 193 11:46:53 -180.077239 6.525364 BFGS: 194 11:46:53 -180.889513 6.391231 BFGS: 195 11:46:53 -181.733795 6.229159 BFGS: 196 11:46:53 -182.613941 6.017205 BFGS: 197 11:46:53 -183.536325 5.753158 BFGS: 198 11:46:53 -184.502107 5.428523 BFGS: 199 11:46:53 -185.512197 5.037286 BFGS: 200 11:46:53 -186.563440 4.572189 BFGS: 201 11:46:53 -187.647124 4.349692 BFGS: 202 11:46:53 -188.744973 4.408687 BFGS: 203 11:46:53 -189.841176 4.437541 BFGS: 204 11:46:53 -190.898530 4.425842 BFGS: 205 11:46:54 -191.912243 4.372244 BFGS: 206 11:46:54 -192.901621 4.270955 BFGS: 207 11:46:54 -193.856796 4.127604 BFGS: 208 11:46:54 -194.764962 4.178322 BFGS: 209 11:46:54 -195.638586 4.333483 BFGS: 210 11:46:54 -196.454976 4.481872 BFGS: 211 11:46:55 -197.209875 4.596907 BFGS: 212 11:46:55 -197.930297 4.705256 BFGS: 213 11:46:55 -198.614990 4.784383 BFGS: 214 11:46:55 -199.283576 4.853469 BFGS: 215 11:46:56 -199.937236 4.897010 BFGS: 216 11:46:56 -200.592134 4.925549 BFGS: 217 11:46:56 -201.250687 4.923026 BFGS: 218 11:46:56 -201.868793 4.892490 BFGS: 219 11:46:57 -202.441732 4.819666 BFGS: 220 11:46:57 -202.986481 4.698034 BFGS: 221 11:46:57 -203.514496 4.521836 BFGS: 222 11:46:58 -204.038668 4.240747 BFGS: 223 11:46:58 -204.514901 3.952377 BFGS: 224 11:46:58 -204.952259 4.051713 BFGS: 225 11:46:58 -205.364612 4.176029 BFGS: 226 11:46:58 -205.766225 4.329789 BFGS: 227 11:46:58 -206.166836 4.510174 BFGS: 228 11:46:58 -206.571355 4.715014 BFGS: 229 11:46:58 -206.980152 4.937977 BFGS: 230 11:46:58 -207.392051 5.170970 BFGS: 231 11:46:58 -207.805361 5.414261 BFGS: 232 11:46:59 -208.219110 5.644287 BFGS: 233 11:46:59 -208.631707 5.864330 BFGS: 234 11:46:59 -209.042744 6.072534 BFGS: 235 11:46:59 -209.453444 6.604283 BFGS: 236 11:46:59 -209.863342 7.556444 BFGS: 237 11:46:59 -210.274043 8.522341 BFGS: 238 11:46:59 -210.688211 9.502875 BFGS: 239 11:46:59 -211.109281 10.504586 BFGS: 240 11:46:59 -211.540331 11.534883 BFGS: 241 11:46:59 -211.984176 12.603996 BFGS: 242 11:46:59 -212.442392 13.721045 BFGS: 243 11:46:59 -212.914899 14.892400 BFGS: 244 11:46:59 -213.398093 16.116452 BFGS: 245 11:46:59 -213.885090 17.379509 BFGS: 246 11:46:59 -214.362539 18.647344 BFGS: 247 11:46:59 -214.815114 19.871099 BFGS: 248 11:46:59 -215.231149 21.005761 BFGS: 249 11:46:59 -215.609690 22.026260 BFGS: 250 11:46:59 -215.960119 22.924319 BFGS: 251 11:46:59 -216.294478 23.727711 BFGS: 252 11:46:59 -216.622420 24.453738 BFGS: 253 11:46:59 -216.949962 25.105321 BFGS: 254 11:46:59 -217.280847 25.697268 BFGS: 255 11:46:59 -217.616446 26.231784 BFGS: 256 11:46:59 -217.958153 26.721027 BFGS: 257 11:47:00 -218.306522 27.161958 BFGS: 258 11:47:00 -218.662179 27.558434 BFGS: 259 11:47:00 -219.025620 27.915054 BFGS: 260 11:47:00 -219.396609 28.231958 BFGS: 261 11:47:00 -219.775248 28.511388 BFGS: 262 11:47:00 -220.161510 28.759141 BFGS: 263 11:47:00 -220.555845 28.978219 BFGS: 264 11:47:00 -220.958571 29.176041 BFGS: 265 11:47:00 -221.369026 29.346712 BFGS: 266 11:47:00 -221.787297 29.499918 BFGS: 267 11:47:00 -222.213183 29.637857 BFGS: 268 11:47:00 -222.646894 29.763336 BFGS: 269 11:47:00 -223.087531 29.885909 BFGS: 270 11:47:00 -223.535245 29.993499 BFGS: 271 11:47:01 -223.989795 30.098675 BFGS: 272 11:47:01 -224.449826 30.205567 BFGS: 273 11:47:01 -224.915388 30.307282 BFGS: 274 11:47:01 -225.385424 30.414337 BFGS: 275 11:47:01 -225.858923 30.517818 BFGS: 276 11:47:01 -226.335352 30.626495 BFGS: 277 11:47:01 -226.813239 30.737416 BFGS: 278 11:47:01 -227.291041 30.848098 BFGS: 279 11:47:01 -227.766721 30.970362 BFGS: 280 11:47:01 -228.238769 31.090658 BFGS: 281 11:47:01 -228.706619 31.214942 BFGS: 282 11:47:01 -229.168769 31.333044 BFGS: 283 11:47:01 -229.623867 31.452318 BFGS: 284 11:47:01 -230.072252 31.555578 BFGS: 285 11:47:01 -230.517311 31.635215 BFGS: 286 11:47:01 -230.963428 31.690361 BFGS: 287 11:47:01 -231.414468 31.725603 BFGS: 288 11:47:01 -231.872331 31.743695 BFGS: 289 11:47:01 -232.336515 31.761871 BFGS: 290 11:47:01 -232.809623 31.759940 BFGS: 291 11:47:01 -233.291282 31.762427 BFGS: 292 11:47:02 -233.780967 31.766620 BFGS: 293 11:47:02 -234.277755 31.778399 BFGS: 294 11:47:02 -234.780407 31.797002 BFGS: 295 11:47:02 -235.288209 31.822581 BFGS: 296 11:47:02 -235.805906 31.832991 BFGS: 297 11:47:02 -236.338386 31.832970 BFGS: 298 11:47:02 -236.887444 31.831053 BFGS: 299 11:47:02 -237.471639 31.763200 BFGS: 300 11:47:02 -238.061774 31.771802 BFGS: 301 11:47:02 -238.720797 31.575457 BFGS: 302 11:47:02 -239.387932 31.514968 BFGS: 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6525 11:51:39 -339.702268 0.136320 BFGS: 6526 11:51:39 -339.702272 0.136243 BFGS: 6527 11:51:39 -339.702276 0.136165 BFGS: 6528 11:51:39 -339.702280 0.136088 BFGS: 6529 11:51:39 -339.702283 0.136010 BFGS: 6530 11:51:39 -339.702287 0.135932 BFGS: 6531 11:51:39 -339.702291 0.135853 BFGS: 6532 11:51:39 -339.702294 0.135775 BFGS: 6533 11:51:39 -339.702298 0.135697 BFGS: 6534 11:51:40 -339.702301 0.135618 BFGS: 6535 11:51:40 -339.702305 0.135540 BFGS: 6536 11:51:40 -339.702309 0.135461 BFGS: 6537 11:51:40 -339.702312 0.135381 BFGS: 6538 11:51:40 -339.702316 0.135301 BFGS: 6539 11:51:40 -339.702320 0.135221 BFGS: 6540 11:51:40 -339.702323 0.135141 BFGS: 6541 11:51:40 -339.702327 0.135060 BFGS: 6542 11:51:40 -339.702331 0.134980 BFGS: 6543 11:51:40 -339.702334 0.134899 BFGS: 6544 11:51:40 -339.702338 0.134819 BFGS: 6545 11:51:40 -339.702342 0.134738 BFGS: 6546 11:51:40 -339.702345 0.134657 BFGS: 6547 11:51:40 -339.702349 0.134576 BFGS: 6548 11:51:40 -339.702353 0.134494 BFGS: 6549 11:51:40 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-339.705206 0.003411 BFGS: 7791 11:52:30 -339.705206 0.002548 BFGS: 7792 11:52:30 -339.705206 0.002565 BFGS: 7793 11:52:30 -339.705206 0.001921 BFGS: 7794 11:52:30 -339.705206 0.001852 BFGS: 7795 11:52:30 -339.705206 0.001758 BFGS: 7796 11:52:30 -339.705206 0.001654 BFGS: 7797 11:52:30 -339.705206 0.001679 BFGS: 7798 11:52:30 -339.705206 0.001658 BFGS: 7799 11:52:30 -339.705206 0.001670 BFGS: 7800 11:52:30 -339.705206 0.001664 BFGS: 7801 11:52:30 -339.705206 0.001672 BFGS: 7802 11:52:30 -339.705206 0.001670 BFGS: 7803 11:52:30 -339.705206 0.001667 BFGS: 7804 11:52:30 -339.705206 0.001765 BFGS: 7805 11:52:30 -339.705206 0.001778 BFGS: 7806 11:52:30 -339.705206 0.001800 BFGS: 7807 11:52:30 -339.705206 0.001676 BFGS: 7808 11:52:30 -339.705206 0.001443 BFGS: 7809 11:52:30 -339.705206 0.001183 BFGS: 7810 11:52:30 -339.705206 0.001979 BFGS: 7811 11:52:30 -339.705206 0.001297 BFGS: 7812 11:52:30 -339.705206 0.001335 BFGS: 7813 11:52:30 -339.705206 0.001338 BFGS: 7814 11:52:31 -339.705206 0.001343 BFGS: 7815 11:52:31 -339.705206 0.001347 BFGS: 7816 11:52:31 -339.705206 0.001352 BFGS: 7817 11:52:31 -339.705206 0.001353 BFGS: 7818 11:52:31 -339.705206 0.001357 BFGS: 7819 11:52:31 -339.705206 0.001363 BFGS: 7820 11:52:31 -339.705206 0.001372 BFGS: 7821 11:52:31 -339.705206 0.001381 BFGS: 7822 11:52:31 -339.705206 0.001387 BFGS: 7823 11:52:31 -339.705206 0.001369 BFGS: 7824 11:52:31 -339.705206 0.001369 BFGS: 7825 11:52:31 -339.705206 0.001381 BFGS: 7826 11:52:31 -339.705206 0.001363 BFGS: 7827 11:52:31 -339.705206 0.001327 BFGS: 7828 11:52:31 -339.705206 0.001307 BFGS: 7829 11:52:31 -339.705206 0.001304 BFGS: 7830 11:52:31 -339.705206 0.001304 BFGS: 7831 11:52:31 -339.705206 0.001304 BFGS: 7832 11:52:31 -339.705206 0.001304 BFGS: 7833 11:52:31 -339.705206 0.001304 BFGS: 7834 11:52:31 -339.705206 0.001303 BFGS: 7835 11:52:31 -339.705206 0.001303 BFGS: 7836 11:52:31 -339.705206 0.001303 BFGS: 7837 11:52:31 -339.705206 0.001302 BFGS: 7838 11:52:31 -339.705206 0.001301 BFGS: 7839 11:52:32 -339.705206 0.001298 BFGS: 7840 11:52:32 -339.705206 0.001295 BFGS: 7841 11:52:32 -339.705206 0.001283 BFGS: 7842 11:52:32 -339.705207 0.001254 BFGS: 7843 11:52:32 -339.705207 0.001201 BFGS: 7844 11:52:32 -339.705207 0.001179 BFGS: 7845 11:52:32 -339.705207 0.001172 BFGS: 7846 11:52:32 -339.705207 0.001073 BFGS: 7847 11:52:32 -339.705207 0.001069 BFGS: 7848 11:52:32 -339.705206 0.001622 BFGS: 7849 11:52:32 -339.705207 0.001098 BFGS: 7850 11:52:32 -339.705207 0.001102 BFGS: 7851 11:52:32 -339.705207 0.001105 BFGS: 7852 11:52:32 -339.705207 0.001082 BFGS: 7853 11:52:32 -339.705207 0.001043 BFGS: 7854 11:52:32 -339.705207 0.000978 BFGS: 7855 11:52:32 -339.705207 0.000818 BFGS: 7856 11:52:32 -339.705207 0.000739 BFGS: 7857 11:52:32 -339.705207 0.000665 BFGS: 7858 11:52:32 -339.705207 0.000657 BFGS: 7859 11:52:32 -339.705207 0.000644 BFGS: 7860 11:52:32 -339.705207 0.000603 BFGS: 7861 11:52:32 -339.705207 0.000540 BFGS: 7862 11:52:32 -339.705207 0.000510 BFGS: 7863 11:52:32 -339.705207 0.000499 BFGS: 7864 11:52:33 -339.705207 0.000467 BFGS: 7865 11:52:33 -339.705207 0.000440 BFGS: 7866 11:52:33 -339.705207 0.000411 BFGS: 7867 11:52:33 -339.705207 0.000377 BFGS: 7868 11:52:33 -339.705207 0.000368 BFGS: 7869 11:52:33 -339.705207 0.000360 BFGS: 7870 11:52:33 -339.705207 0.000345 BFGS: 7871 11:52:33 -339.705207 0.000334 BFGS: 7872 11:52:33 -339.705207 0.000324 BFGS: 7873 11:52:33 -339.705207 0.000290 BFGS: 7874 11:52:33 -339.705207 0.000249 BFGS: 7875 11:52:33 -339.705207 0.000241 BFGS: 7876 11:52:33 -339.705207 0.000235 BFGS: 7877 11:52:33 -339.705207 0.000226 BFGS: 7878 11:52:33 -339.705207 0.000220 BFGS: 7879 11:52:33 -339.705207 0.000215 BFGS: 7880 11:52:33 -339.705207 0.000202 BFGS: 7881 11:52:33 -339.705207 0.000196 BFGS: 7882 11:52:33 -339.705207 0.000184 BFGS: 7883 11:52:33 -339.705207 0.000181 BFGS: 7884 11:52:33 -339.705207 0.000103 BFGS: 7885 11:52:33 -339.705207 0.000100 BFGS: 7886 11:52:33 -339.705207 0.000096 BFGS: 7887 11:52:33 -339.705207 0.000094 BFGS: 7888 11:52:33 -339.705207 0.000092 BFGS: 7889 11:52:34 -339.705207 0.000090 BFGS: 7890 11:52:34 -339.705207 0.000088 BFGS: 7891 11:52:34 -339.705207 0.000084 BFGS: 7892 11:52:34 -339.705207 0.000076 BFGS: 7893 11:52:34 -339.705207 0.000074 BFGS: 7894 11:52:34 -339.705207 0.000066 BFGS: 7895 11:52:34 -339.705207 0.000065 BFGS: 7896 11:52:34 -339.705207 0.000064 BFGS: 7897 11:52:34 -339.705207 0.000060 BFGS: 7898 11:52:34 -339.705207 0.000056 BFGS: 7899 11:52:34 -339.705207 0.000053 BFGS: 7900 11:52:34 -339.705207 0.000051 BFGS: 7901 11:52:34 -339.705207 0.000049 BFGS: 7902 11:52:34 -339.705207 0.000047 BFGS: 7903 11:52:34 -339.705207 0.000046 BFGS: 7904 11:52:34 -339.705207 0.000045 BFGS: 7905 11:52:34 -339.705207 0.000042 BFGS: 7906 11:52:34 -339.705207 0.000038 BFGS: 7907 11:52:34 -339.705207 0.000038 BFGS: 7908 11:52:34 -339.705207 0.000036 BFGS: 7909 11:52:34 -339.705207 0.000035 BFGS: 7910 11:52:34 -339.705207 0.000033 BFGS: 7911 11:52:34 -339.705207 0.000032 BFGS: 7912 11:52:34 -339.705207 0.000029 BFGS: 7913 11:52:34 -339.705207 0.000028 BFGS: 7914 11:52:35 -339.705207 0.000023 BFGS: 7915 11:52:35 -339.705207 0.000022 BFGS: 7916 11:52:35 -339.705207 0.000020 BFGS: 7917 11:52:35 -339.705207 0.000019 BFGS: 7918 11:52:35 -339.705207 0.000019 BFGS: 7919 11:52:35 -339.705207 0.000016 BFGS: 7920 11:52:35 -339.705207 0.000013 BFGS: 7921 11:52:35 -339.705207 0.000002 BFGS: 7922 11:52:35 -339.705207 0.000001 BFGS: 7923 11:52:35 -339.705207 0.000001 BFGS: 7924 11:52:35 -339.705207 0.000001 BFGS: 7925 11:52:35 -339.705207 0.000001 BFGS: 7926 11:52:35 -339.705207 0.000001 BFGS: 7927 11:52:35 -339.705207 0.000001 BFGS: 7928 11:52:35 -339.705207 0.000001 BFGS: 7929 11:52:35 -339.705207 0.000001 BFGS: 7930 11:52:35 -339.705207 0.000001 BFGS: 7931 11:52:35 -339.705207 0.000001 BFGS: 7932 11:52:35 -339.705207 0.000001 BFGS: 7933 11:52:35 -339.705207 0.000001 BFGS: 7934 11:52:35 -339.705207 0.000001 BFGS: 7935 11:52:35 -339.705207 0.000001 BFGS: 7936 11:52:35 -339.705207 0.000001 BFGS: 7937 11:52:35 -339.705207 0.000000 BFGS: 7938 11:52:35 -339.705207 0.000000 BFGS: 7939 11:52:36 -339.705207 0.000000 BFGS: 7940 11:52:36 -339.705207 0.000000 BFGS: 7941 11:52:36 -339.705207 0.000000 BFGS: 7942 11:52:36 -339.705207 0.000000 BFGS: 7943 11:52:36 -339.705207 0.000000 Minimization converged after 7943 steps. Maximum force component: 1.3265405719443652e-08 eV/Angstrom Maximum stress component: 1.0048737308895261e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.16377586e-27 6.66800367e-27 4.68991609e-01] [5.79038993e-25 0.00000000e+00 6.36711987e-01] [0.00000000e+00 3.29275645e-25 8.04991303e-01] [9.95245162e-25 0.00000000e+00 3.03537701e-01] [1.86289708e-25 0.00000000e+00 9.72794861e-01] [1.79852645e-25 0.00000000e+00 1.36617031e-01] [3.33333333e-01 6.66666667e-01 3.40902163e-01] [3.33333333e-01 6.66666667e-01 8.50778911e-01] [3.33333333e-01 6.66666667e-01 5.13833511e-01] [3.33333333e-01 6.66666667e-01 1.93438029e-02] [3.33333333e-01 6.66666667e-01 6.82367313e-01] [6.66666667e-01 3.33333333e-01 6.59443200e-01] [6.66666667e-01 3.33333333e-01 8.28027702e-01] [6.66666667e-01 3.33333333e-01 1.71412960e-01] [6.66666667e-01 3.33333333e-01 4.90480430e-01] [6.66666667e-01 3.33333333e-01 9.97242056e-01] [4.62029479e-27 9.69266513e-27 2.18667999e-01] [3.22312395e-27 6.94297290e-27 5.40103027e-02] [1.66256136e-27 3.71208452e-27 8.86848583e-01] [1.92074093e-27 4.33076527e-27 7.18630791e-01] [3.21205384e-27 6.80548828e-27 5.50605365e-01] [2.96680478e-27 6.32429214e-27 3.84263779e-01] [3.33333333e-01 6.66666667e-01 6.00394415e-01] [3.33333333e-01 6.66666667e-01 9.37218894e-01] [3.33333333e-01 6.66666667e-01 7.68809765e-01] [3.33333333e-01 6.66666667e-01 4.31558834e-01] [3.33333333e-01 6.66666667e-01 2.55786183e-01] [6.66666667e-01 3.33333333e-01 5.75031112e-01] [6.66666667e-01 3.33333333e-01 4.03871627e-01] [6.66666667e-01 3.33333333e-01 7.43731983e-01] [6.66666667e-01 3.33333333e-01 9.12525903e-01] [6.66666667e-01 3.33333333e-01 8.64814262e-02]] cellpar = Cell([[3.3922329726711022, 2.7138107476064016e-17, 2.451295264534591e-16], [-1.6961164863355511, 2.937759929888378, 1.3550791280756337e-14], [3.266075124641003e-15, 1.9554927623414673e-13, 25.571875105272312]]) forces = [[-1.37981995e-25 -8.20589802e-24 -1.07318437e-09] [ 8.80471450e-25 5.27581559e-23 6.89905262e-09] [-8.13750349e-25 -4.86797578e-23 -6.36592955e-09] [ 1.06918295e-25 6.42924437e-24 8.40697153e-10] [-4.99303795e-25 -2.98947489e-23 -3.90932046e-09] [-1.55422858e-25 -9.31948169e-24 -1.21867782e-09] [ 2.98352177e-25 1.78631997e-23 2.33596115e-09] [ 1.15357537e-24 6.90678627e-23 9.03196777e-09] [-5.40188014e-25 -3.24535630e-23 -4.24372833e-09] [-1.19090816e-24 -7.11921251e-23 -9.30996331e-09] [-1.69427590e-24 -1.01441153e-22 -1.32654057e-08] [-4.02216444e-25 -2.40818510e-23 -3.14917088e-09] [ 5.70470095e-25 3.41556792e-23 4.46652005e-09] [ 1.57335168e-25 9.40623750e-24 1.23007455e-09] [ 5.29657118e-25 3.17120893e-23 4.14697310e-09] [-7.40491354e-25 -4.43353392e-23 -5.79770878e-09] [ 3.96360423e-25 2.37312343e-23 3.10332091e-09] [ 4.17291021e-25 2.50121488e-23 3.27077371e-09] [ 4.24932623e-25 2.54662554e-23 3.33015698e-09] [ 1.72302100e-25 1.03405421e-23 1.35217548e-09] [ 5.72566625e-26 3.40379878e-24 4.45164682e-10] [-2.33739363e-25 -1.39703237e-23 -1.82694354e-09] [ 1.07217545e-24 6.41387368e-23 8.38749203e-09] [-4.80011101e-25 -2.87396400e-23 -3.75826748e-09] [-9.76378278e-26 -5.84585652e-24 -7.64459556e-10] [ 5.52757523e-26 3.30951767e-24 4.32783870e-10] [ 6.55693088e-26 3.92582240e-24 5.13377712e-10] [ 1.10171359e-25 6.59627493e-24 8.62591372e-10] [ 1.58644327e-25 9.49849046e-24 1.24211256e-09] [ 3.24464049e-25 1.94265923e-23 2.54040517e-09] [-1.09786094e-26 -6.57320802e-25 -8.59574925e-11] [ 4.30528662e-26 2.57769846e-24 3.37084260e-10]] stress = [ 1.00487373e-10 1.00487373e-10 5.88326074e-11 -1.08623524e-24 5.90835744e-26 4.70881609e-27] energy per atom = -10.615787716612301 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935814e-01] [0.0000000e+00 0.0000000e+00 3.5933078e-01] [0.0000000e+00 0.0000000e+00 4.8432665e-01] [0.0000000e+00 0.0000000e+00 6.0932788e-01] [0.0000000e+00 0.0000000e+00 9.8432645e-01] [0.0000000e+00 0.0000000e+00 7.3435543e-01] [6.6666667e-01 3.3333333e-01 7.9682959e-01] [6.6666667e-01 3.3333333e-01 9.2185544e-01] [6.6666667e-01 3.3333333e-01 5.4689393e-01] [6.6666667e-01 3.3333333e-01 1.7182663e-01] [6.6666667e-01 3.3333333e-01 2.9685888e-01] [3.3333333e-01 6.6666667e-01 8.5939427e-01] [3.3333333e-01 6.6666667e-01 4.6892703e-02] [3.3333333e-01 6.6666667e-01 2.3439126e-01] [3.3333333e-01 6.6666667e-01 4.2189354e-01] [3.3333333e-01 6.6666667e-01 6.7189222e-01] [0.0000000e+00 0.0000000e+00 9.3749454e-01] [0.0000000e+00 0.0000000e+00 6.8750359e-01] [0.0000000e+00 0.0000000e+00 5.6251577e-01] [0.0000000e+00 0.0000000e+00 4.3749948e-01] [0.0000000e+00 0.0000000e+00 3.1251544e-01] [0.0000000e+00 0.0000000e+00 6.2523206e-02] [6.6666667e-01 3.3333333e-01 8.7501349e-01] [6.6666667e-01 3.3333333e-01 1.2500343e-01] [6.6666667e-01 3.3333333e-01 7.5000709e-01] [6.6666667e-01 3.3333333e-01 2.5001373e-01] [6.6666667e-01 3.3333333e-01 5.0001290e-01] [3.3333333e-01 6.6666667e-01 3.7501085e-01] [3.3333333e-01 6.6666667e-01 6.2501162e-01] [3.3333333e-01 6.6666667e-01 1.8750033e-01] [3.3333333e-01 6.6666667e-01 8.1252613e-01] [3.3333333e-01 6.6666667e-01 1.4621651e-05]] spacegroup = 156 cell = [[3.798, 0, 0], [-1.899, 3.2891644835733, 0], [0, 0, 49.7012]] ========================================= Step Time Energy fmax BFGS: 0 11:52:38 -92.900408 3.248217 BFGS: 1 11:52:38 -93.344108 3.232364 BFGS: 2 11:52:38 -93.819725 3.214162 BFGS: 3 11:52:39 -94.292576 3.194739 BFGS: 4 11:52:39 -94.762454 3.174037 BFGS: 5 11:52:39 -95.229147 3.152003 BFGS: 6 11:52:39 -95.692437 3.128581 BFGS: 7 11:52:39 -96.152100 3.103716 BFGS: 8 11:52:39 -96.607906 3.077353 BFGS: 9 11:52:39 -97.059621 3.049438 BFGS: 10 11:52:39 -97.507639 3.019915 BFGS: 11 11:52:39 -97.954676 3.005092 BFGS: 12 11:52:39 -98.396424 2.972299 BFGS: 13 11:52:39 -98.833184 2.942147 BFGS: 14 11:52:39 -99.264543 2.906218 BFGS: 15 11:52:39 -99.690235 2.868251 BFGS: 16 11:52:39 -100.109991 2.828243 BFGS: 17 11:52:39 -100.523528 2.786168 BFGS: 18 11:52:39 -100.930548 2.741988 BFGS: 19 11:52:39 -101.330739 2.695654 BFGS: 20 11:52:39 -101.723780 2.647111 BFGS: 21 11:52:39 -102.109339 2.596297 BFGS: 22 11:52:39 -102.487072 2.543149 BFGS: 23 11:52:39 -102.856625 2.487599 BFGS: 24 11:52:39 -103.217635 2.429575 BFGS: 25 11:52:39 -103.569733 2.369523 BFGS: 26 11:52:39 -103.912567 2.306446 BFGS: 27 11:52:39 -104.245699 2.240573 BFGS: 28 11:52:39 -104.568721 2.171929 BFGS: 29 11:52:39 -104.881212 2.100432 BFGS: 30 11:52:39 -105.182739 2.026002 BFGS: 31 11:52:39 -105.472859 1.948556 BFGS: 32 11:52:39 -105.751116 1.868009 BFGS: 33 11:52:39 -106.017040 1.784275 BFGS: 34 11:52:39 -106.270394 1.699479 BFGS: 35 11:52:39 -106.510585 1.609633 BFGS: 36 11:52:39 -106.736936 1.515913 BFGS: 37 11:52:39 -106.948955 1.418618 BFGS: 38 11:52:39 -107.146115 1.317689 BFGS: 39 11:52:39 -107.327875 1.213050 BFGS: 40 11:52:39 -107.493681 1.104617 BFGS: 41 11:52:39 -107.642970 0.992312 BFGS: 42 11:52:40 -107.775170 0.876063 BFGS: 43 11:52:40 -107.889735 0.756088 BFGS: 44 11:52:40 -107.986127 0.631867 BFGS: 45 11:52:40 -108.063693 0.503501 BFGS: 46 11:52:40 -108.121870 0.371140 BFGS: 47 11:52:40 -108.160138 0.234980 BFGS: 48 11:52:40 -108.178085 0.095669 BFGS: 49 11:52:40 -108.179581 0.041735 BFGS: 50 11:52:40 -108.179630 0.042653 BFGS: 51 11:52:40 -108.184498 0.124130 BFGS: 52 11:52:40 -108.190439 0.190920 BFGS: 53 11:52:40 -108.198640 0.245774 BFGS: 54 11:52:40 -108.209745 0.294013 BFGS: 55 11:52:40 -108.224131 0.339576 BFGS: 56 11:52:40 -108.242064 0.385903 BFGS: 57 11:52:40 -108.263706 0.432476 BFGS: 58 11:52:40 -108.289038 0.476558 BFGS: 59 11:52:40 -108.318077 0.521718 BFGS: 60 11:52:40 -108.350759 0.566338 BFGS: 61 11:52:40 -108.387034 0.611665 BFGS: 62 11:52:40 -108.426850 0.657123 BFGS: 63 11:52:40 -108.470145 0.702605 BFGS: 64 11:52:40 -108.516865 0.748174 BFGS: 65 11:52:40 -108.566996 0.793843 BFGS: 66 11:52:40 -108.620475 0.839707 BFGS: 67 11:52:40 -108.677280 0.885871 BFGS: 68 11:52:40 -108.737373 0.932279 BFGS: 69 11:52:40 -108.800745 0.978973 BFGS: 70 11:52:40 -108.867389 1.025966 BFGS: 71 11:52:40 -108.937315 1.073350 BFGS: 72 11:52:40 -109.010514 1.121114 BFGS: 73 11:52:40 -109.086992 1.169272 BFGS: 74 11:52:40 -109.166769 1.217896 BFGS: 75 11:52:40 -109.249843 1.266951 BFGS: 76 11:52:40 -109.336239 1.316473 BFGS: 77 11:52:40 -109.425987 1.366488 BFGS: 78 11:52:41 -109.519119 1.417025 BFGS: 79 11:52:41 -109.615698 1.469341 BFGS: 80 11:52:41 -109.715716 1.521070 BFGS: 81 11:52:41 -109.819303 1.573300 BFGS: 82 11:52:41 -109.926498 1.626163 BFGS: 83 11:52:41 -110.037362 1.679694 BFGS: 84 11:52:41 -110.151972 1.733922 BFGS: 85 11:52:41 -110.270427 1.789500 BFGS: 86 11:52:41 -110.392893 1.847159 BFGS: 87 11:52:41 -110.519438 1.905731 BFGS: 88 11:52:41 -110.650202 1.963930 BFGS: 89 11:52:41 -110.785473 2.022319 BFGS: 90 11:52:41 -110.925458 2.081616 BFGS: 91 11:52:41 -111.070379 2.141970 BFGS: 92 11:52:41 -111.220544 2.204101 BFGS: 93 11:52:41 -111.376279 2.266917 BFGS: 94 11:52:41 -111.538114 2.331690 BFGS: 95 11:52:41 -111.706543 2.397410 BFGS: 96 11:52:41 -111.882329 2.464753 BFGS: 97 11:52:41 -112.066347 2.533968 BFGS: 98 11:52:41 -112.259725 2.605320 BFGS: 99 11:52:41 -112.463954 2.680481 BFGS: 100 11:52:41 -112.680916 2.756877 BFGS: 101 11:52:41 -112.913159 2.836921 BFGS: 102 11:52:41 -113.164073 2.921138 BFGS: 103 11:52:41 -113.438142 3.009490 BFGS: 104 11:52:41 -113.741581 3.103229 BFGS: 105 11:52:41 -114.082906 3.203856 BFGS: 106 11:52:41 -114.473729 3.311738 BFGS: 107 11:52:41 -114.929997 3.432439 BFGS: 108 11:52:41 -115.472477 3.561193 BFGS: 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BFGS: 409 11:52:51 -305.017401 1.348065 BFGS: 410 11:52:51 -305.050334 1.232698 BFGS: 411 11:52:51 -305.082697 1.281471 BFGS: 412 11:52:51 -305.108443 1.331042 BFGS: 413 11:52:51 -305.131059 1.314879 BFGS: 414 11:52:52 -305.153179 1.223533 BFGS: 415 11:52:52 -305.184156 1.057810 BFGS: 416 11:52:52 -305.216074 1.077256 BFGS: 417 11:52:52 -305.244342 1.139048 BFGS: 418 11:52:52 -305.263251 1.227199 BFGS: 419 11:52:52 -305.279362 1.247012 BFGS: 420 11:52:52 -305.293421 1.232265 BFGS: 421 11:52:52 -305.308950 1.344823 BFGS: 422 11:52:52 -305.323432 1.470187 BFGS: 423 11:52:52 -305.338548 1.583953 BFGS: 424 11:52:52 -305.351292 1.643613 BFGS: 425 11:52:52 -305.360296 1.639687 BFGS: 426 11:52:52 -305.366433 1.603289 BFGS: 427 11:52:52 -305.371187 1.568778 BFGS: 428 11:52:52 -305.375188 1.553094 BFGS: 429 11:52:52 -305.378144 1.559394 BFGS: 430 11:52:52 -305.380128 1.573651 BFGS: 431 11:52:52 -305.381575 1.582973 BFGS: 432 11:52:52 -305.382969 1.582738 BFGS: 433 11:52:52 -305.384426 1.579013 BFGS: 434 11:52:52 -305.385722 1.555915 BFGS: 435 11:52:52 -305.386579 1.542542 BFGS: 436 11:52:52 -305.387501 1.535080 BFGS: 437 11:52:52 -305.388337 1.542056 BFGS: 438 11:52:52 -305.389803 1.571126 BFGS: 439 11:52:52 -305.391118 1.602361 BFGS: 440 11:52:52 -305.392725 1.647518 BFGS: 441 11:52:52 -305.393830 1.666695 BFGS: 442 11:52:53 -305.395761 1.697751 BFGS: 443 11:52:53 -305.397696 1.719356 BFGS: 444 11:52:53 -305.400643 1.749257 BFGS: 445 11:52:53 -305.402326 1.763032 BFGS: 446 11:52:53 -305.403008 1.765593 BFGS: 447 11:52:53 -305.403241 1.764488 BFGS: 448 11:52:53 -305.403446 1.762483 BFGS: 449 11:52:53 -305.403641 1.759184 BFGS: 450 11:52:53 -305.403784 1.755254 BFGS: 451 11:52:53 -305.403870 1.751972 BFGS: 452 11:52:53 -305.403950 1.748903 BFGS: 453 11:52:53 -305.404077 1.744739 BFGS: 454 11:52:53 -305.404322 1.738136 BFGS: 455 11:52:53 -305.404776 1.728315 BFGS: 456 11:52:53 -305.405483 1.716321 BFGS: 457 11:52:53 -305.406326 1.706079 BFGS: 458 11:52:53 -305.407036 1.701727 BFGS: 459 11:52:53 -305.407467 1.702265 BFGS: 460 11:52:53 -305.407682 1.703699 BFGS: 461 11:52:53 -305.407788 1.703869 BFGS: 462 11:52:53 -305.407850 1.703046 BFGS: 463 11:52:53 -305.407901 1.701718 BFGS: 464 11:52:53 -305.407950 1.700191 BFGS: 465 11:52:53 -305.407994 1.698896 BFGS: 466 11:52:53 -305.408026 1.698355 BFGS: 467 11:52:53 -305.408049 1.698516 BFGS: 468 11:52:53 -305.408066 1.699077 BFGS: 469 11:52:53 -305.408080 1.699802 BFGS: 470 11:52:54 -305.408092 1.700542 BFGS: 471 11:52:54 -305.408102 1.701367 BFGS: 472 11:52:54 -305.408113 1.702455 BFGS: 473 11:52:54 -305.408123 1.703738 BFGS: 474 11:52:54 -305.408130 1.704700 BFGS: 475 11:52:54 -305.408133 1.705088 BFGS: 476 11:52:54 -305.408134 1.705158 BFGS: 477 11:52:54 -305.408135 1.705069 BFGS: 478 11:52:54 -305.408135 1.704937 BFGS: 479 11:52:54 -305.408135 1.704748 BFGS: 480 11:52:54 -305.408135 1.704661 BFGS: 481 11:52:54 -305.408135 1.704403 BFGS: 482 11:52:54 -305.408135 1.704314 BFGS: 483 11:52:54 -305.408135 1.704038 BFGS: 484 11:52:54 -305.408136 1.703747 BFGS: 485 11:52:54 -305.408137 1.703269 BFGS: 486 11:52:54 -305.408139 1.702579 BFGS: 487 11:52:54 -305.408145 1.701501 BFGS: 488 11:52:54 -305.408161 1.699825 BFGS: 489 11:52:54 -305.408204 1.697151 BFGS: 490 11:52:54 -305.408315 1.692817 BFGS: 491 11:52:54 -305.408606 1.685624 BFGS: 492 11:52:54 -305.409367 1.673347 BFGS: 493 11:52:54 -305.411353 1.651623 BFGS: 494 11:52:54 -305.416517 1.611518 BFGS: 495 11:52:54 -305.429781 1.597668 BFGS: 496 11:52:54 -305.462809 1.701368 BFGS: 497 11:52:54 -305.538423 1.750283 BFGS: 498 11:52:55 -305.630214 1.634329 BFGS: 499 11:52:55 -305.738739 1.467042 BFGS: 500 11:52:55 -305.857419 1.202632 BFGS: 501 11:52:55 -305.961490 0.700876 BFGS: 502 11:52:55 -306.001966 0.214818 BFGS: 503 11:52:55 -306.004878 0.155005 BFGS: 504 11:52:55 -306.006250 0.159414 BFGS: 505 11:52:55 -306.006663 0.147739 BFGS: 506 11:52:55 -306.007398 0.165549 BFGS: 507 11:52:55 -306.007912 0.167721 BFGS: 508 11:52:55 -306.009588 0.153065 BFGS: 509 11:52:55 -306.011277 0.114633 BFGS: 510 11:52:55 -306.012293 0.048567 BFGS: 511 11:52:55 -306.012512 0.010247 BFGS: 512 11:52:55 -306.012531 0.003790 BFGS: 513 11:52:55 -306.012532 0.001028 BFGS: 514 11:52:55 -306.012532 0.000237 BFGS: 515 11:52:55 -306.012532 0.000078 BFGS: 516 11:52:55 -306.012532 0.000012 BFGS: 517 11:52:55 -306.012532 0.000004 BFGS: 518 11:52:55 -306.012532 0.000001 BFGS: 519 11:52:55 -306.012532 0.000000 BFGS: 520 11:52:55 -306.012532 0.000000 BFGS: 521 11:52:55 -306.012532 0.000000 BFGS: 522 11:52:55 -306.012532 0.000000 Minimization converged after 522 steps. Maximum force component: 1.6205012456875085e-08 eV/Angstrom Maximum stress component: 7.264237284763888e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[7.42736495e-30 1.50584961e-29 1.73303958e-01] [6.16254656e-30 1.29072824e-29 3.24398097e-01] [3.99997770e-29 8.17461219e-29 4.71766313e-01] [2.55816891e-29 5.16291296e-29 6.22660158e-01] [0.00000000e+00 0.00000000e+00 2.23721535e-02] [0.00000000e+00 0.00000000e+00 7.69588366e-01] [6.66666667e-01 3.33333333e-01 7.94362049e-01] [6.66666667e-01 3.33333333e-01 2.02786983e-03] [6.66666667e-01 3.33333333e-01 6.42019935e-01] [6.66666667e-01 3.33333333e-01 1.52100579e-01] [6.66666667e-01 3.33333333e-01 2.99812027e-01] [3.33333333e-01 6.66666667e-01 8.93785233e-01] [3.33333333e-01 6.66666667e-01 4.33387530e-02] [3.33333333e-01 6.66666667e-01 1.93628469e-01] [3.33333333e-01 6.66666667e-01 4.44342532e-01] [3.33333333e-01 6.66666667e-01 6.61840538e-01] [0.00000000e+00 0.00000000e+00 9.45744704e-01] [9.19811069e-29 1.80701954e-28 6.94934414e-01] [2.87226246e-29 5.59315571e-29 5.47232608e-01] [1.57833461e-29 3.44194198e-29 3.98797227e-01] [1.24706404e-29 2.58145648e-29 2.50721815e-01] [0.00000000e+00 0.00000000e+00 9.78253770e-02] [6.66666667e-01 3.33333333e-01 9.22569014e-01] [6.66666667e-01 3.33333333e-01 7.52107708e-02] [6.66666667e-01 3.33333333e-01 7.20429114e-01] [6.66666667e-01 3.33333333e-01 2.24927112e-01] [6.66666667e-01 3.33333333e-01 5.05109166e-01] [3.33333333e-01 6.66666667e-01 3.58571868e-01] [3.33333333e-01 6.66666667e-01 5.86234361e-01] [3.33333333e-01 6.66666667e-01 1.20357906e-01] [3.33333333e-01 6.66666667e-01 8.19985645e-01] [3.33333333e-01 6.66666667e-01 9.70383253e-01]] cellpar = Cell([[3.387475998430279, 7.076511541455916e-17, 1.2150106413796353e-16], [-1.6937379992151396, 2.9336402693506773, 1.1900394856998256e-14], [2.1892058874816892e-15, 1.8183751656666015e-13, 28.66739303865561]]) forces = [[-1.23607824e-25 -1.02669831e-23 -1.61862989e-09] [ 9.52201309e-25 7.90907435e-23 1.24689639e-08] [-9.40486958e-25 -7.81177384e-23 -1.23155659e-08] [-1.05067762e-25 -8.72702789e-24 -1.37584995e-09] [-3.62357874e-25 -3.00977886e-23 -4.74503365e-09] [-1.96344424e-25 -1.63085540e-23 -2.57110708e-09] [ 2.13503558e-25 1.77338079e-23 2.79580392e-09] [ 4.64596006e-25 3.85850002e-23 6.08308342e-09] [ 6.15675276e-25 5.11385722e-23 8.06219517e-09] [-1.00227352e-25 -8.32019438e-24 -1.31171885e-09] [-5.68020375e-25 -4.71785105e-23 -7.43787991e-09] [ 4.00658358e-25 3.32790631e-23 5.24657397e-09] [-3.91898246e-25 -3.25514399e-23 -5.13186134e-09] [ 2.72945802e-25 2.26711371e-23 3.57419310e-09] [-6.82554202e-27 -5.66935991e-25 -8.93796682e-11] [-1.54644586e-25 -1.28449260e-23 -2.02505263e-09] [ 5.40599706e-25 4.49027241e-23 7.07908942e-09] [ 3.43713145e-25 2.85491397e-23 4.50088312e-09] [-2.32678510e-25 -1.93264977e-23 -3.04689767e-09] [ 1.23750732e-24 1.02788531e-22 1.62050125e-08] [-7.19793233e-25 -5.97864124e-23 -9.42556088e-09] [ 6.58082127e-25 5.46609254e-23 8.61750788e-09] [-4.54889751e-25 -3.77835740e-23 -5.95672767e-09] [-6.67581271e-25 -5.54499333e-23 -8.74189805e-09] [-3.93063606e-25 -3.26482358e-23 -5.14712159e-09] [ 5.05988884e-25 4.20279164e-23 6.62586479e-09] [ 8.16877604e-26 6.78506282e-24 1.06969159e-09] [-3.63073825e-25 -3.01572561e-23 -4.75440894e-09] [-1.98269703e-26 -1.64684695e-24 -2.59631839e-10] [-4.27402334e-25 -3.55004431e-23 -5.59678318e-09] [-4.02812325e-25 -3.34531891e-23 -5.27403340e-09] [ 3.43361576e-25 2.85199381e-23 4.49627937e-09]] stress = [-7.26423728e-11 -7.26423728e-11 1.96819209e-11 3.73319672e-25 1.73185551e-26 -1.60891695e-26] energy per atom = -9.56289162552731 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.0935730e-01] [0.0000000e+00 0.0000000e+00 2.9682699e-01] [0.0000000e+00 0.0000000e+00 4.2185505e-01] [0.0000000e+00 0.0000000e+00 9.8432227e-01] [0.0000000e+00 0.0000000e+00 6.7182314e-01] [0.0000000e+00 0.0000000e+00 7.9685730e-01] [3.3333333e-01 6.6666667e-01 7.3439266e-01] [3.3333333e-01 6.6666667e-01 9.2185616e-01] [3.3333333e-01 6.6666667e-01 1.7185613e-01] [3.3333333e-01 6.6666667e-01 5.4689736e-01] [3.3333333e-01 6.6666667e-01 3.5939767e-01] [6.6666667e-01 3.3333333e-01 4.6894840e-02] [6.6666667e-01 3.3333333e-01 2.3435614e-01] [6.6666667e-01 3.3333333e-01 4.8432360e-01] [6.6666667e-01 3.3333333e-01 6.0935865e-01] [6.6666667e-01 3.3333333e-01 8.5936016e-01] [0.0000000e+00 0.0000000e+00 9.3749411e-01] [0.0000000e+00 0.0000000e+00 7.5001700e-01] [0.0000000e+00 0.0000000e+00 6.2500349e-01] [0.0000000e+00 0.0000000e+00 3.7501331e-01] [0.0000000e+00 0.0000000e+00 2.5000707e-01] [0.0000000e+00 0.0000000e+00 6.2526685e-02] [3.3333333e-01 6.6666667e-01 8.7501102e-01] [3.3333333e-01 6.6666667e-01 1.2501034e-01] [3.3333333e-01 6.6666667e-01 6.8750323e-01] [3.3333333e-01 6.6666667e-01 3.1252552e-01] [3.3333333e-01 6.6666667e-01 5.0001468e-01] [6.6666667e-01 3.3333333e-01 4.3749048e-01] [6.6666667e-01 3.3333333e-01 5.6252705e-01] [6.6666667e-01 3.3333333e-01 1.8749766e-01] [6.6666667e-01 3.3333333e-01 1.6667905e-05] [6.6666667e-01 3.3333333e-01 8.1252627e-01]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 49.6848]] ========================================= Step Time Energy fmax BFGS: 0 11:52:58 -92.893430 3.233500 BFGS: 1 11:52:58 -93.336276 3.218419 BFGS: 2 11:52:58 -93.813023 3.200755 BFGS: 3 11:52:58 -94.286903 3.181691 BFGS: 4 11:52:58 -94.757730 3.161204 BFGS: 5 11:52:58 -95.225309 3.139269 BFGS: 6 11:52:58 -95.689434 3.115854 BFGS: 7 11:52:58 -96.149890 3.090921 BFGS: 8 11:52:58 -96.606453 3.064432 BFGS: 9 11:52:58 -97.058892 3.036343 BFGS: 10 11:52:58 -97.507558 3.006607 BFGS: 11 11:52:58 -97.955650 2.994840 BFGS: 12 11:52:58 -98.398082 2.961811 BFGS: 13 11:52:58 -98.835525 2.929938 BFGS: 14 11:52:58 -99.267510 2.893580 BFGS: 15 11:52:58 -99.693813 2.855213 BFGS: 16 11:52:59 -100.114157 2.814815 BFGS: 17 11:52:59 -100.528251 2.772348 BFGS: 18 11:52:59 -100.935790 2.727765 BFGS: 19 11:52:59 -101.336460 2.681010 BFGS: 20 11:52:59 -101.729933 2.632025 BFGS: 21 11:52:59 -102.115873 2.580744 BFGS: 22 11:52:59 -102.493932 2.527099 BFGS: 23 11:52:59 -102.863751 2.471022 BFGS: 24 11:52:59 -103.224960 2.412438 BFGS: 25 11:52:59 -103.577195 2.351685 BFGS: 26 11:52:59 -103.920065 2.287868 BFGS: 27 11:52:59 -104.253151 2.221314 BFGS: 28 11:52:59 -104.576035 2.151942 BFGS: 29 11:52:59 -104.888291 2.079670 BFGS: 30 11:52:59 -105.189477 2.004411 BFGS: 31 11:52:59 -105.479141 1.926078 BFGS: 32 11:52:59 -105.756818 1.844583 BFGS: 33 11:52:59 -106.022031 1.760364 BFGS: 34 11:52:59 -106.274497 1.673257 BFGS: 35 11:52:59 -106.513544 1.582002 BFGS: 36 11:52:59 -106.738589 1.487030 BFGS: 37 11:52:59 -106.949113 1.388375 BFGS: 38 11:52:59 -107.144570 1.285978 BFGS: 39 11:52:59 -107.324401 1.179751 BFGS: 40 11:52:59 -107.488031 1.069599 BFGS: 41 11:52:59 -107.634872 0.955427 BFGS: 42 11:52:59 -107.764324 0.837145 BFGS: 43 11:52:59 -107.875826 0.715019 BFGS: 44 11:52:59 -107.968770 0.588425 BFGS: 45 11:52:59 -108.042471 0.457351 BFGS: 46 11:52:59 -108.096312 0.321961 BFGS: 47 11:52:59 -108.129698 0.182369 BFGS: 48 11:52:59 -108.142126 0.039127 BFGS: 49 11:52:59 -108.142227 0.026647 BFGS: 50 11:52:59 -108.142251 0.025641 BFGS: 51 11:52:59 -108.142662 0.035557 BFGS: 52 11:52:59 -108.143356 0.058371 BFGS: 53 11:52:59 -108.144953 0.094168 BFGS: 54 11:53:00 -108.146694 0.129889 BFGS: 55 11:53:00 -108.148959 0.165884 BFGS: 56 11:53:00 -108.152164 0.205280 BFGS: 57 11:53:00 -108.156683 0.239725 BFGS: 58 11:53:00 -108.162947 0.269142 BFGS: 59 11:53:00 -108.171487 0.299389 BFGS: 60 11:53:00 -108.182812 0.331130 BFGS: 61 11:53:00 -108.197535 0.362297 BFGS: 62 11:53:00 -108.216326 0.392557 BFGS: 63 11:53:00 -108.239954 0.421894 BFGS: 64 11:53:00 -108.269286 0.465442 BFGS: 65 11:53:00 -108.305259 0.529796 BFGS: 66 11:53:00 -108.348962 0.598617 BFGS: 67 11:53:00 -108.401640 0.672465 BFGS: 68 11:53:00 -108.464700 0.751576 BFGS: 69 11:53:00 -108.539715 0.836003 BFGS: 70 11:53:00 -108.628511 0.925853 BFGS: 71 11:53:00 -108.733192 1.021200 BFGS: 72 11:53:00 -108.856212 1.122536 BFGS: 73 11:53:00 -109.000282 1.230233 BFGS: 74 11:53:00 -109.168580 1.342584 BFGS: 75 11:53:00 -109.364926 1.460191 BFGS: 76 11:53:00 -109.593419 1.581768 BFGS: 77 11:53:00 -109.858884 1.707579 BFGS: 78 11:53:00 -110.166537 2.035247 BFGS: 79 11:53:00 -110.522307 2.422483 BFGS: 80 11:53:00 -110.931557 2.836454 BFGS: 81 11:53:00 -111.400435 3.286841 BFGS: 82 11:53:00 -111.933739 3.763861 BFGS: 83 11:53:00 -112.534381 4.252610 BFGS: 84 11:53:00 -113.202577 4.734353 BFGS: 85 11:53:00 -113.935525 5.189510 BFGS: 86 11:53:00 -114.728874 5.603299 BFGS: 87 11:53:00 -115.575045 5.966455 BFGS: 88 11:53:00 -116.469025 6.278151 BFGS: 89 11:53:00 -117.407103 6.540390 BFGS: 90 11:53:00 -118.374477 6.755040 BFGS: 91 11:53:01 -119.341779 6.921462 BFGS: 92 11:53:01 -120.300188 7.043215 BFGS: 93 11:53:01 -121.248373 7.132632 BFGS: 94 11:53:01 -122.186851 7.176231 BFGS: 95 11:53:01 -123.114762 7.242394 BFGS: 96 11:53:01 -124.034391 7.345961 BFGS: 97 11:53:01 -124.949819 7.407295 BFGS: 98 11:53:01 -125.868326 7.423551 BFGS: 99 11:53:01 -126.797197 7.393508 BFGS: 100 11:53:01 -127.748975 7.311653 BFGS: 101 11:53:01 -128.732474 7.169736 BFGS: 102 11:53:01 -129.686873 6.935150 BFGS: 103 11:53:01 -130.640325 6.635293 BFGS: 104 11:53:01 -131.634214 6.305003 BFGS: 105 11:53:01 -132.666096 5.910895 BFGS: 106 11:53:01 -133.743161 5.478717 BFGS: 107 11:53:01 -134.834457 5.026112 BFGS: 108 11:53:01 -135.904385 4.845704 BFGS: 109 11:53:01 -136.904094 5.277331 BFGS: 110 11:53:01 -137.863119 5.642912 BFGS: 111 11:53:01 -138.806742 5.942807 BFGS: 112 11:53:01 -139.756179 6.178253 BFGS: 113 11:53:01 -140.728365 6.348830 BFGS: 114 11:53:01 -141.739309 6.450344 BFGS: 115 11:53:01 -142.803531 6.472738 BFGS: 116 11:53:01 -143.937100 6.397372 BFGS: 117 11:53:01 -145.155010 6.193296 BFGS: 118 11:53:01 -146.414725 5.837355 BFGS: 119 11:53:01 -147.633878 5.340164 BFGS: 120 11:53:01 -148.825747 4.826708 BFGS: 121 11:53:01 -150.003586 4.473191 BFGS: 122 11:53:01 -151.143178 4.017102 BFGS: 123 11:53:01 -152.225534 3.727465 BFGS: 124 11:53:01 -153.266676 4.022072 BFGS: 125 11:53:01 -154.276903 4.316617 BFGS: 126 11:53:01 -155.263615 4.586525 BFGS: 127 11:53:02 -156.225078 4.825825 BFGS: 128 11:53:02 -157.160420 5.031828 BFGS: 129 11:53:02 -158.066544 5.204336 BFGS: 130 11:53:02 -158.944200 5.344195 BFGS: 131 11:53:02 -159.792674 5.455370 BFGS: 132 11:53:02 -160.611957 5.540550 BFGS: 133 11:53:02 -161.404954 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-310.813280 11.669903 BFGS: 453 11:53:13 -311.183607 11.264168 BFGS: 454 11:53:13 -311.524044 10.767735 BFGS: 455 11:53:13 -311.836196 10.210580 BFGS: 456 11:53:13 -312.124302 9.622884 BFGS: 457 11:53:13 -312.391570 9.032466 BFGS: 458 11:53:13 -312.643051 8.451783 BFGS: 459 11:53:13 -312.882824 7.884224 BFGS: 460 11:53:13 -313.113703 7.329435 BFGS: 461 11:53:13 -313.338199 6.786026 BFGS: 462 11:53:13 -313.558368 6.254096 BFGS: 463 11:53:13 -313.776165 5.731263 BFGS: 464 11:53:13 -313.993274 5.223265 BFGS: 465 11:53:13 -314.211208 4.801414 BFGS: 466 11:53:13 -314.430926 4.809395 BFGS: 467 11:53:13 -314.652783 4.809903 BFGS: 468 11:53:13 -314.876660 4.802556 BFGS: 469 11:53:13 -315.100245 4.791661 BFGS: 470 11:53:13 -315.323409 4.774424 BFGS: 471 11:53:13 -315.545536 4.753090 BFGS: 472 11:53:13 -315.765902 4.728053 BFGS: 473 11:53:13 -315.984952 4.700395 BFGS: 474 11:53:13 -316.202779 4.670365 BFGS: 475 11:53:14 -316.420136 4.637084 BFGS: 476 11:53:14 -316.637852 4.599633 BFGS: 477 11:53:14 -316.856585 4.556298 BFGS: 478 11:53:14 -317.077178 4.505852 BFGS: 479 11:53:14 -317.300229 4.445714 BFGS: 480 11:53:14 -317.526283 4.372955 BFGS: 481 11:53:14 -317.755946 4.283472 BFGS: 482 11:53:14 -317.989153 4.173547 BFGS: 483 11:53:14 -318.227242 4.038582 BFGS: 484 11:53:14 -318.470792 3.871162 BFGS: 485 11:53:14 -318.720892 3.663062 BFGS: 486 11:53:14 -318.977801 3.662223 BFGS: 487 11:53:14 -319.221232 3.558343 BFGS: 488 11:53:14 -319.445973 3.355898 BFGS: 489 11:53:14 -319.657113 3.063056 BFGS: 490 11:53:14 -319.858318 2.705190 BFGS: 491 11:53:14 -320.051681 2.682259 BFGS: 492 11:53:14 -320.240356 2.734297 BFGS: 493 11:53:14 -320.427837 3.056398 BFGS: 494 11:53:14 -320.621380 3.427306 BFGS: 495 11:53:14 -320.802569 3.785024 BFGS: 496 11:53:14 -320.977476 4.073981 BFGS: 497 11:53:14 -321.142928 4.211501 BFGS: 498 11:53:14 -321.294009 4.184285 BFGS: 499 11:53:14 -321.452397 4.032674 BFGS: 500 11:53:14 -321.625388 3.778097 BFGS: 501 11:53:14 -321.807936 3.395996 BFGS: 502 11:53:15 -321.941216 3.240388 BFGS: 503 11:53:15 -322.102618 4.279558 BFGS: 504 11:53:15 -322.190558 4.616254 BFGS: 505 11:53:15 -322.318731 4.784578 BFGS: 506 11:53:15 -322.420689 4.866331 BFGS: 507 11:53:15 -322.520789 5.007529 BFGS: 508 11:53:15 -322.627451 5.177461 BFGS: 509 11:53:15 -322.743086 5.355092 BFGS: 510 11:53:15 -322.871709 5.514604 BFGS: 511 11:53:15 -322.983771 5.570131 BFGS: 512 11:53:15 -323.093168 5.576212 BFGS: 513 11:53:15 -323.209269 5.587820 BFGS: 514 11:53:15 -323.335944 5.601866 BFGS: 515 11:53:15 -323.477351 5.609640 BFGS: 516 11:53:15 -323.638992 5.621997 BFGS: 517 11:53:15 -323.815294 5.616574 BFGS: 518 11:53:15 -323.977384 5.576805 BFGS: 519 11:53:15 -324.132170 5.519839 BFGS: 520 11:53:15 -324.284027 5.406437 BFGS: 521 11:53:15 -324.429334 5.272636 BFGS: 522 11:53:15 -324.562471 5.159684 BFGS: 523 11:53:15 -324.685373 4.923092 BFGS: 524 11:53:15 -324.791429 4.517675 BFGS: 525 11:53:15 -324.867059 4.019051 BFGS: 526 11:53:15 -324.928208 3.812720 BFGS: 527 11:53:15 -324.996059 3.659037 BFGS: 528 11:53:15 -325.071513 3.600109 BFGS: 529 11:53:16 -325.179845 3.615559 BFGS: 530 11:53:16 -325.303611 3.749160 BFGS: 531 11:53:16 -325.424182 4.053896 BFGS: 532 11:53:16 -325.548928 4.229922 BFGS: 533 11:53:16 -325.680500 4.309496 BFGS: 534 11:53:16 -325.817144 4.316709 BFGS: 535 11:53:16 -325.957834 4.363602 BFGS: 536 11:53:16 -326.104912 4.522953 BFGS: 537 11:53:16 -326.251449 4.689589 BFGS: 538 11:53:16 -326.399843 4.861735 BFGS: 539 11:53:16 -326.550294 5.038043 BFGS: 540 11:53:16 -326.702902 5.213316 BFGS: 541 11:53:16 -326.853251 5.383306 BFGS: 542 11:53:16 -327.001307 5.700896 BFGS: 543 11:53:16 -327.144732 6.040136 BFGS: 544 11:53:16 -327.283607 6.323778 BFGS: 545 11:53:16 -327.417892 6.533157 BFGS: 546 11:53:16 -327.550003 6.654925 BFGS: 547 11:53:16 -327.680127 6.686940 BFGS: 548 11:53:16 -327.811070 6.625460 BFGS: 549 11:53:16 -327.942053 6.481509 BFGS: 550 11:53:16 -328.076957 6.252396 BFGS: 551 11:53:16 -328.210682 5.977918 BFGS: 552 11:53:16 -328.349407 5.869205 BFGS: 553 11:53:16 -328.485292 5.893662 BFGS: 554 11:53:16 -328.626905 5.873182 BFGS: 555 11:53:17 -328.759560 5.860468 BFGS: 556 11:53:17 -328.887766 5.817354 BFGS: 557 11:53:17 -329.009231 5.782707 BFGS: 558 11:53:17 -329.129472 5.734079 BFGS: 559 11:53:17 -329.247904 5.688517 BFGS: 560 11:53:17 -329.367092 5.636935 BFGS: 561 11:53:17 -329.486837 5.585011 BFGS: 562 11:53:17 -329.609552 5.524240 BFGS: 563 11:53:17 -329.734661 5.458884 BFGS: 564 11:53:17 -329.866996 5.500692 BFGS: 565 11:53:17 -330.010327 5.605500 BFGS: 566 11:53:17 -330.165969 5.722927 BFGS: 567 11:53:17 -330.338297 5.844247 BFGS: 568 11:53:17 -330.517155 5.986769 BFGS: 569 11:53:17 -330.666457 6.036850 BFGS: 570 11:53:17 -330.800591 6.145638 BFGS: 571 11:53:17 -330.936522 5.914368 BFGS: 572 11:53:17 -331.034842 6.114230 BFGS: 573 11:53:17 -331.140593 5.912001 BFGS: 574 11:53:17 -331.213923 5.834396 BFGS: 575 11:53:17 -331.284608 5.777410 BFGS: 576 11:53:17 -331.355313 5.716906 BFGS: 577 11:53:17 -331.428979 5.657296 BFGS: 578 11:53:17 -331.509401 5.584189 BFGS: 579 11:53:17 -331.601770 5.493617 BFGS: 580 11:53:18 -331.713441 5.372209 BFGS: 581 11:53:18 -331.855799 5.203967 BFGS: 582 11:53:18 -332.047416 4.954108 BFGS: 583 11:53:18 -332.307292 4.571450 BFGS: 584 11:53:18 -332.620591 4.506564 BFGS: 585 11:53:18 -332.883762 4.443437 BFGS: 586 11:53:18 -333.125956 4.305263 BFGS: 587 11:53:18 -333.360852 4.101621 BFGS: 588 11:53:18 -333.586644 3.821150 BFGS: 589 11:53:18 -333.796465 3.438949 BFGS: 590 11:53:18 -333.979283 2.982945 BFGS: 591 11:53:18 -334.095690 2.837039 BFGS: 592 11:53:18 -334.175749 2.922156 BFGS: 593 11:53:18 -334.222746 2.781894 BFGS: 594 11:53:18 -334.272982 2.741040 BFGS: 595 11:53:18 -334.349329 2.629017 BFGS: 596 11:53:18 -334.405895 2.527104 BFGS: 597 11:53:18 -334.489683 2.479275 BFGS: 598 11:53:18 -334.537331 2.526188 BFGS: 599 11:53:18 -334.565507 2.671760 BFGS: 600 11:53:18 -334.580736 2.725910 BFGS: 601 11:53:18 -334.590671 2.724731 BFGS: 602 11:53:18 -334.597005 2.639388 BFGS: 603 11:53:18 -334.601780 2.567871 BFGS: 604 11:53:18 -334.606404 2.503170 BFGS: 605 11:53:18 -334.610604 2.512862 BFGS: 606 11:53:19 -334.613708 2.585029 BFGS: 607 11:53:19 -334.615951 2.689745 BFGS: 608 11:53:19 -334.618090 2.795129 BFGS: 609 11:53:19 -334.620925 2.898861 BFGS: 610 11:53:19 -334.625449 2.987998 BFGS: 611 11:53:19 -334.631767 3.011447 BFGS: 612 11:53:19 -334.637910 2.923786 BFGS: 613 11:53:19 -334.641769 2.784761 BFGS: 614 11:53:19 -334.643901 2.680072 BFGS: 615 11:53:19 -334.645710 2.609427 BFGS: 616 11:53:19 -334.648098 2.553470 BFGS: 617 11:53:19 -334.651281 2.520111 BFGS: 618 11:53:19 -334.655710 2.510805 BFGS: 619 11:53:19 -334.662879 2.516767 BFGS: 620 11:53:19 -334.676502 2.525867 BFGS: 621 11:53:19 -334.703339 2.518810 BFGS: 622 11:53:19 -334.750981 2.410720 BFGS: 623 11:53:19 -334.814138 2.135767 BFGS: 624 11:53:19 -334.865746 1.975004 BFGS: 625 11:53:19 -334.887585 1.951859 BFGS: 626 11:53:19 -334.894546 1.942192 BFGS: 627 11:53:19 -334.899265 1.942263 BFGS: 628 11:53:19 -334.905440 1.943213 BFGS: 629 11:53:19 -334.913788 1.941652 BFGS: 630 11:53:19 -334.927072 1.930089 BFGS: 631 11:53:20 -334.948130 1.899277 BFGS: 632 11:53:20 -334.983100 1.834434 BFGS: 633 11:53:20 -335.039745 1.706870 BFGS: 634 11:53:20 -335.132221 1.506913 BFGS: 635 11:53:20 -335.283078 1.474186 BFGS: 636 11:53:20 -335.468905 1.303431 BFGS: 637 11:53:20 -335.644757 1.074746 BFGS: 638 11:53:20 -335.789606 0.920137 BFGS: 639 11:53:20 -335.859144 0.463805 BFGS: 640 11:53:20 -335.868639 0.400176 BFGS: 641 11:53:20 -335.872727 0.375339 BFGS: 642 11:53:20 -335.873580 0.368649 BFGS: 643 11:53:20 -335.874793 0.372291 BFGS: 644 11:53:20 -335.875132 0.363336 BFGS: 645 11:53:20 -335.875421 0.369319 BFGS: 646 11:53:20 -335.875550 0.370692 BFGS: 647 11:53:20 -335.875683 0.406753 BFGS: 648 11:53:20 -335.875772 0.425756 BFGS: 649 11:53:20 -335.875945 0.453998 BFGS: 650 11:53:20 -335.876226 0.480098 BFGS: 651 11:53:20 -335.876937 0.517512 BFGS: 652 11:53:20 -335.878588 0.563188 BFGS: 653 11:53:20 -335.882523 0.614052 BFGS: 654 11:53:20 -335.890716 0.640822 BFGS: 655 11:53:20 -335.903646 0.583142 BFGS: 656 11:53:20 -335.915466 0.431699 BFGS: 657 11:53:21 -335.920541 0.380024 BFGS: 658 11:53:21 -335.921308 0.386708 BFGS: 659 11:53:21 -335.921364 0.381930 BFGS: 660 11:53:21 -335.921390 0.377691 BFGS: 661 11:53:21 -335.921405 0.374301 BFGS: 662 11:53:21 -335.921412 0.372828 BFGS: 663 11:53:21 -335.921417 0.372234 BFGS: 664 11:53:21 -335.921419 0.372462 BFGS: 665 11:53:21 -335.921420 0.373027 BFGS: 666 11:53:21 -335.921421 0.373215 BFGS: 667 11:53:21 -335.921421 0.373584 BFGS: 668 11:53:21 -335.921421 0.373592 BFGS: 669 11:53:21 -335.921422 0.373417 BFGS: 670 11:53:21 -335.921423 0.373088 BFGS: 671 11:53:21 -335.921426 0.372355 BFGS: 672 11:53:21 -335.921432 0.371121 BFGS: 673 11:53:21 -335.921450 0.368933 BFGS: 674 11:53:21 -335.921496 0.365189 BFGS: 675 11:53:21 -335.921614 0.358616 BFGS: 676 11:53:21 -335.921920 0.346845 BFGS: 677 11:53:21 -335.922704 0.325105 BFGS: 678 11:53:21 -335.924650 0.284251 BFGS: 679 11:53:21 -335.929121 0.248045 BFGS: 680 11:53:21 -335.937648 0.227294 BFGS: 681 11:53:21 -335.948506 0.190055 BFGS: 682 11:53:21 -335.955088 0.095894 BFGS: 683 11:53:22 -335.956539 0.027337 BFGS: 684 11:53:22 -335.956657 0.025274 BFGS: 685 11:53:22 -335.956661 0.024167 BFGS: 686 11:53:22 -335.956661 0.024023 BFGS: 687 11:53:22 -335.956661 0.023823 BFGS: 688 11:53:22 -335.956662 0.023769 BFGS: 689 11:53:22 -335.956662 0.023674 BFGS: 690 11:53:22 -335.956662 0.023664 BFGS: 691 11:53:22 -335.956662 0.023608 BFGS: 692 11:53:22 -335.956662 0.023562 BFGS: 693 11:53:22 -335.956662 0.023447 BFGS: 694 11:53:22 -335.956662 0.023263 BFGS: 695 11:53:22 -335.956663 0.022902 BFGS: 696 11:53:22 -335.956665 0.022221 BFGS: 697 11:53:22 -335.956669 0.021212 BFGS: 698 11:53:22 -335.956680 0.020998 BFGS: 699 11:53:22 -335.956703 0.019068 BFGS: 700 11:53:22 -335.956743 0.018157 BFGS: 701 11:53:22 -335.956784 0.012638 BFGS: 702 11:53:22 -335.956803 0.004146 BFGS: 703 11:53:22 -335.956805 0.000762 BFGS: 704 11:53:22 -335.956805 0.000082 BFGS: 705 11:53:22 -335.956805 0.000022 BFGS: 706 11:53:22 -335.956805 0.000011 BFGS: 707 11:53:22 -335.956805 0.000001 BFGS: 708 11:53:22 -335.956805 0.000000 BFGS: 709 11:53:23 -335.956805 0.000000 BFGS: 710 11:53:23 -335.956805 0.000000 BFGS: 711 11:53:23 -335.956805 0.000000 Minimization converged after 711 steps. Maximum force component: 1.2531546442684158e-08 eV/Angstrom Maximum stress component: 7.681131783995405e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.10654297e-29 2.14347456e-29 1.77028794e-01] [0.00000000e+00 0.00000000e+00 3.49622538e-01] [5.55011769e-29 1.07173728e-28 5.17945864e-01] [6.02493256e-29 1.20034575e-28 3.48781753e-03] [3.52237447e-29 6.85911860e-29 6.82411158e-01] [0.00000000e+00 0.00000000e+00 8.43331728e-01] [3.33333333e-01 6.66666667e-01 7.06447231e-01] [3.33333333e-01 6.66666667e-01 8.84832923e-01] [3.33333333e-01 6.66666667e-01 2.18138175e-01] [3.33333333e-01 6.66666667e-01 5.41268526e-01] [3.33333333e-01 6.66666667e-01 3.79397478e-01] [6.66666667e-01 3.33333333e-01 3.49081979e-02] [6.66666667e-01 3.33333333e-01 2.00663779e-01] [6.66666667e-01 3.33333333e-01 4.95772980e-01] [6.66666667e-01 3.33333333e-01 6.61710164e-01] [6.66666667e-01 3.33333333e-01 8.63518714e-01] [1.85055088e-30 8.57389824e-30 9.22222983e-01] [2.53736378e-29 5.14433895e-29 7.63356614e-01] [2.45063719e-29 4.71564403e-29 6.00298960e-01] [8.28385083e-30 1.71477965e-29 4.34514314e-01] [0.00000000e+00 0.00000000e+00 2.59705137e-01] [0.00000000e+00 0.00000000e+00 8.52993893e-02] [3.33333333e-01 6.66666667e-01 8.01707412e-01] [3.33333333e-01 6.66666667e-01 1.38060413e-01] [3.33333333e-01 6.66666667e-01 6.25947385e-01] [3.33333333e-01 6.66666667e-01 2.99575029e-01] [3.33333333e-01 6.66666667e-01 4.61534886e-01] [6.66666667e-01 3.33333333e-01 4.07541334e-01] [6.66666667e-01 3.33333333e-01 5.76432651e-01] [6.66666667e-01 3.33333333e-01 1.18107493e-01] [6.66666667e-01 3.33333333e-01 9.52073883e-01] [6.66666667e-01 3.33333333e-01 7.43043445e-01]] cellpar = Cell([[3.3997067324459156, 1.1905910927505889e-16, -1.5275198092805788e-16], [-1.6998533662229578, 2.944232395715149, -1.20024230139487e-14], [-2.5392789327442754e-15, -1.833454921245875e-13, 26.07073382191321]]) forces = [[ 3.03108279e-25 2.18855581e-23 -3.11200757e-09] [-5.79165679e-26 -4.18179409e-24 5.94628422e-10] [-1.79443536e-25 -1.29564984e-23 1.84234375e-09] [-4.58184954e-25 -3.30824162e-23 4.70414045e-09] [-2.24843283e-26 -1.63181429e-24 2.32021043e-10] [ 3.42304105e-25 2.47156442e-23 -3.51443045e-09] [ 8.86579513e-25 6.40143763e-23 -9.10249686e-09] [-5.88382347e-26 -4.24834190e-24 6.04091160e-10] [ 1.56471527e-25 1.12811105e-23 -1.60414087e-09] [ 6.40738069e-25 4.62636992e-23 -6.57844691e-09] [ 1.04073322e-24 7.51448541e-23 -1.06851904e-08] [ 1.22056756e-24 8.81295696e-23 -1.25315464e-08] [-5.03295826e-25 -3.63398521e-23 5.16732973e-09] [ 2.86660905e-25 2.06969506e-23 -2.94299580e-09] [-9.07665306e-26 -6.55368499e-24 9.31898433e-10] [ 1.67785900e-25 1.21147732e-23 -1.72265499e-09] [-1.96684868e-25 -1.42013874e-23 2.01936021e-09] [-3.01852913e-25 -2.17949159e-23 3.09911875e-09] [ 5.68696375e-25 4.10620178e-23 -5.83879606e-09] [-2.64510352e-25 -1.90986426e-23 2.71572331e-09] [ 3.03652439e-25 2.19248485e-23 -3.11759445e-09] [-2.29274806e-26 -1.65545036e-24 2.35396056e-10] [-7.21192209e-26 -5.20727907e-24 7.40446820e-10] [-4.69663209e-25 -3.39114507e-23 4.82202422e-09] [-1.12116202e-24 -8.09521159e-23 1.15109515e-08] [ 2.40755041e-25 1.73844649e-23 -2.47197479e-09] [-7.16230482e-25 -5.17103548e-23 7.35293882e-09] [-1.09990453e-25 -7.94094997e-24 1.12915998e-09] [-8.36840529e-25 -6.04232927e-23 8.59186426e-09] [-3.55077892e-25 -2.56379597e-23 3.64557871e-09] [-6.22380412e-25 -4.49382072e-23 6.38996915e-09] [ 3.02586875e-25 2.18484334e-23 -3.10672776e-09]] stress = [-5.39164976e-11 -5.39164976e-11 7.68113178e-11 -3.75573251e-26 -4.76928335e-26 4.55713835e-27] energy per atom = -10.49865017070796 =============================================== 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 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2