element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP44_156_8a8b6c_8a8b6c 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', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.798', '17.974934', '0.034119957', '0.89771234', '0.76137375', '0.670447', '0.53412006', '0.39770273', '0.30677808', '0.17047217', '0.49999975', '0.63638137', '0.36361092', '0.27271389', '0.72729963', '0.13638524', '0.99999792', '0.86362767', '0.98858631', '0.079536128', '0.85227579', '0.35226865', '0.71593725', '0.57953672', '0.48858605', '0.21590975', '0.54546545', '0.45452037', '0.68182394', '0.31816653', '0.18182114', '0.81819136', '0.04546433', '0.95451849', '0.26137492', '0.12500058', '0.8068112', '0.44317526', '0.62500107', '0.94317595', '0.59090483', '0.40909261', '0.22729337', '0.77272269', '0.090904257', '0.90909255'] 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', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.03411996] [0.33333333 0.66666667 0.89771234] [0.33333333 0.66666667 0.76137375] [0.33333333 0.66666667 0.670447 ] [0.33333333 0.66666667 0.53412006] [0.33333333 0.66666667 0.39770273] [0.33333333 0.66666667 0.30677808] [0.33333333 0.66666667 0.17047217] [0. 0. 0.98858631] [0. 0. 0.07953613] [0. 0. 0.85227579] [0. 0. 0.35226865] [0. 0. 0.71593725] [0. 0. 0.57953672] [0. 0. 0.48858605] [0. 0. 0.21590975] [0.66666667 0.33333333 0.26137492] [0.66666667 0.33333333 0.12500058] [0.66666667 0.33333333 0.8068112 ] [0.66666667 0.33333333 0.44317526] [0.66666667 0.33333333 0.62500107] [0.66666667 0.33333333 0.94317595] [0.33333333 0.66666667 0.49999975] [0.33333333 0.66666667 0.63638137] [0.33333333 0.66666667 0.36361092] [0.33333333 0.66666667 0.27271389] [0.33333333 0.66666667 0.72729963] [0.33333333 0.66666667 0.13638524] [0.33333333 0.66666667 0.99999792] [0.33333333 0.66666667 0.86362767] [0. 0. 0.54546545] [0. 0. 0.45452037] [0. 0. 0.68182394] [0. 0. 0.31816653] [0. 0. 0.18182114] [0. 0. 0.81819136] [0. 0. 0.04546433] [0. 0. 0.95451849] [0.66666667 0.33333333 0.59090483] [0.66666667 0.33333333 0.40909261] [0.66666667 0.33333333 0.22729337] [0.66666667 0.33333333 0.77272269] [0.66666667 0.33333333 0.09090426] [0.66666667 0.33333333 0.90909255]] spacegroup = 156 cell = [[3.798, 0, 0], [-1.899, 3.2891644835733, 0], [0, 0, 68.2688]] ========================================= Step Time Energy fmax BFGS: 0 12:55:12 -127.842839 3.226639 BFGS: 1 12:55:13 -128.284480 3.214905 BFGS: 2 12:55:13 -128.761752 3.201648 BFGS: 3 12:55:13 -129.237055 3.187795 BFGS: 4 12:55:13 -129.710275 3.173308 BFGS: 5 12:55:13 -130.181300 3.158155 BFGS: 6 12:55:14 -130.650014 3.142306 BFGS: 7 12:55:14 -131.116300 3.125734 BFGS: 8 12:55:14 -131.580040 3.108411 BFGS: 9 12:55:14 -132.041114 3.090316 BFGS: 10 12:55:15 -132.499399 3.071423 BFGS: 11 12:55:15 -132.954772 3.051712 BFGS: 12 12:55:15 -133.407105 3.031161 BFGS: 13 12:55:15 -133.856269 3.009748 BFGS: 14 12:55:15 -134.304281 3.006424 BFGS: 15 12:55:16 -134.750906 2.985758 BFGS: 16 12:55:16 -135.193837 2.961782 BFGS: 17 12:55:16 -135.633140 2.938994 BFGS: 18 12:55:17 -136.068491 2.913312 BFGS: 19 12:55:17 -136.499834 2.886566 BFGS: 20 12:55:18 -136.927033 2.858761 BFGS: 21 12:55:18 -137.349942 2.829893 BFGS: 22 12:55:18 -137.768408 2.799949 BFGS: 23 12:55:19 -138.182275 2.768912 BFGS: 24 12:55:19 -138.591380 2.736763 BFGS: 25 12:55:19 -138.995554 2.703479 BFGS: 26 12:55:20 -139.394627 2.669035 BFGS: 27 12:55:21 -139.788424 2.633408 BFGS: 28 12:55:21 -140.176764 2.596572 BFGS: 29 12:55:22 -140.559465 2.558500 BFGS: 30 12:55:22 -140.936338 2.519164 BFGS: 31 12:55:23 -141.307192 2.478538 BFGS: 32 12:55:23 -141.671831 2.436592 BFGS: 33 12:55:24 -142.030055 2.393298 BFGS: 34 12:55:24 -142.381681 2.348928 BFGS: 35 12:55:25 -142.726480 2.302853 BFGS: 36 12:55:25 -143.064234 2.255341 BFGS: 37 12:55:26 -143.394726 2.206361 BFGS: 38 12:55:26 -143.717735 2.155881 BFGS: 39 12:55:27 -144.033034 2.103869 BFGS: 40 12:55:28 -144.340389 2.050292 BFGS: 41 12:55:28 -144.639565 1.995117 BFGS: 42 12:55:29 -144.930318 1.938309 BFGS: 43 12:55:29 -145.212402 1.879834 BFGS: 44 12:55:30 -145.485564 1.819657 BFGS: 45 12:55:30 -145.749578 1.758892 BFGS: 46 12:55:31 -146.004285 1.695350 BFGS: 47 12:55:31 -146.249277 1.629913 BFGS: 48 12:55:32 -146.484287 1.562605 BFGS: 49 12:55:33 -146.709037 1.493406 BFGS: 50 12:55:33 -146.923243 1.422286 BFGS: 51 12:55:34 -147.126615 1.349207 BFGS: 52 12:55:34 -147.318860 1.274132 BFGS: 53 12:55:34 -147.499678 1.197023 BFGS: 54 12:55:35 -147.668762 1.117843 BFGS: 55 12:55:35 -147.825802 1.036554 BFGS: 56 12:55:36 -147.970484 0.953120 BFGS: 57 12:55:36 -148.102486 0.867505 BFGS: 58 12:55:36 -148.221492 0.779776 BFGS: 59 12:55:37 -148.327245 0.690051 BFGS: 60 12:55:37 -148.419367 0.597841 BFGS: 61 12:55:38 -148.497495 0.503202 BFGS: 62 12:55:38 -148.561300 0.406268 BFGS: 63 12:55:39 -148.610455 0.307051 BFGS: 64 12:55:39 -148.644649 0.205614 BFGS: 65 12:55:40 -148.663605 0.102142 BFGS: 66 12:55:40 -148.667722 0.024161 BFGS: 67 12:55:41 -148.667746 0.025895 BFGS: 68 12:55:41 -148.667973 0.038534 BFGS: 69 12:55:42 -148.668343 0.053621 BFGS: 70 12:55:42 -148.669247 0.081814 BFGS: 71 12:55:42 -148.670877 0.119687 BFGS: 72 12:55:43 -148.672749 0.154782 BFGS: 73 12:55:43 -148.675859 0.189750 BFGS: 74 12:55:44 -148.681066 0.221842 BFGS: 75 12:55:44 -148.688733 0.254813 BFGS: 76 12:55:45 -148.699175 0.289194 BFGS: 77 12:55:45 -148.712531 0.322799 BFGS: 78 12:55:46 -148.728835 0.357289 BFGS: 79 12:55:46 -148.748098 0.392862 BFGS: 80 12:55:47 -148.770289 0.427826 BFGS: 81 12:55:47 -148.795400 0.463949 BFGS: 82 12:55:47 -148.823342 0.498190 BFGS: 83 12:55:47 -148.854129 0.533219 BFGS: 84 12:55:47 -148.887705 0.567878 BFGS: 85 12:55:48 -148.924048 0.602626 BFGS: 86 12:55:48 -148.963131 0.637481 BFGS: 87 12:55:48 -149.004921 0.672428 BFGS: 88 12:55:49 -149.049394 0.707544 BFGS: 89 12:55:49 -149.096536 0.742663 BFGS: 90 12:55:49 -149.146350 0.777919 BFGS: 91 12:55:50 -149.198837 0.813491 BFGS: 92 12:55:50 -149.253970 0.849262 BFGS: 93 12:55:51 -149.311707 0.885120 BFGS: 94 12:55:51 -149.372120 0.921084 BFGS: 95 12:55:51 -149.435229 0.957475 BFGS: 96 12:55:51 -149.500978 0.994016 BFGS: 97 12:55:52 -149.569462 1.030755 BFGS: 98 12:55:52 -149.640706 1.067841 BFGS: 99 12:55:52 -149.714728 1.106005 BFGS: 100 12:55:53 -149.791539 1.143880 BFGS: 101 12:55:53 -149.871233 1.181818 BFGS: 102 12:55:53 -149.953898 1.221096 BFGS: 103 12:55:53 -150.039571 1.260355 BFGS: 104 12:55:54 -150.128359 1.299705 BFGS: 105 12:55:54 -150.220405 1.339528 BFGS: 106 12:55:54 -150.315824 1.379888 BFGS: 107 12:55:55 -150.414785 1.420827 BFGS: 108 12:55:55 -150.517509 1.462427 BFGS: 109 12:55:55 -150.624298 1.505632 BFGS: 110 12:55:55 -150.735464 1.548860 BFGS: 111 12:55:56 -150.851520 1.592889 BFGS: 112 12:55:56 -150.973096 1.638244 BFGS: 113 12:55:56 -151.101038 1.684517 BFGS: 114 12:55:57 -151.236795 1.734134 BFGS: 115 12:55:57 -151.381891 1.783543 BFGS: 116 12:55:58 -151.539570 1.837298 BFGS: 117 12:55:58 -151.714010 1.892039 BFGS: 118 12:55:59 -151.913021 1.951373 BFGS: 119 12:55:59 -152.150056 2.016572 BFGS: 120 12:56:00 -152.450501 2.090099 BFGS: 121 12:56:00 -152.862905 2.683587 BFGS: 122 12:56:00 -153.358611 3.400613 BFGS: 123 12:56:01 -153.899030 4.110434 BFGS: 124 12:56:01 -154.484594 4.773069 BFGS: 125 12:56:02 -155.113049 5.360513 BFGS: 126 12:56:02 -155.780035 5.861058 BFGS: 127 12:56:02 -156.480669 6.265307 BFGS: 128 12:56:03 -157.211433 6.581349 BFGS: 129 12:56:03 -157.970966 6.815293 BFGS: 130 12:56:03 -158.759442 6.977033 BFGS: 131 12:56:04 -159.580244 7.065078 BFGS: 132 12:56:04 -160.442043 7.081019 BFGS: 133 12:56:04 -161.355003 7.019714 BFGS: 134 12:56:05 -162.275520 6.856618 BFGS: 135 12:56:05 -163.098059 6.605064 BFGS: 136 12:56:05 -163.855217 6.277799 BFGS: 137 12:56:06 -164.610355 5.891852 BFGS: 138 12:56:06 -165.373412 5.455160 BFGS: 139 12:56:06 -166.155344 5.456042 BFGS: 140 12:56:07 -166.968832 5.615998 BFGS: 141 12:56:07 -167.826965 5.752666 BFGS: 142 12:56:07 -168.732674 5.854687 BFGS: 143 12:56:08 -169.529394 5.906031 BFGS: 144 12:56:08 -170.257649 5.920674 BFGS: 145 12:56:08 -170.943004 5.905793 BFGS: 146 12:56:09 -171.601669 5.865177 BFGS: 147 12:56:09 -172.245579 5.809396 BFGS: 148 12:56:09 -172.880870 5.722383 BFGS: 149 12:56:09 -173.514851 5.612447 BFGS: 150 12:56:10 -174.151336 5.479436 BFGS: 151 12:56:10 -174.794187 5.321785 BFGS: 152 12:56:10 -175.445766 5.138233 BFGS: 153 12:56:11 -176.107126 4.927597 BFGS: 154 12:56:11 -176.778257 4.689280 BFGS: 155 12:56:11 -177.456781 4.424261 BFGS: 156 12:56:11 -178.140652 4.134329 BFGS: 157 12:56:12 -178.827141 3.826007 BFGS: 158 12:56:12 -179.514446 3.553811 BFGS: 159 12:56:13 -180.201744 3.532122 BFGS: 160 12:56:13 -180.889943 3.506093 BFGS: 161 12:56:13 -181.580930 3.639402 BFGS: 162 12:56:13 -182.277013 3.966651 BFGS: 163 12:56:14 -182.979307 4.296848 BFGS: 164 12:56:14 -183.687698 4.621491 BFGS: 165 12:56:14 -184.401402 4.933948 BFGS: 166 12:56:15 -185.118958 5.223271 BFGS: 167 12:56:15 -185.837876 5.486029 BFGS: 168 12:56:15 -186.554834 5.711824 BFGS: 169 12:56:16 -187.266071 5.897627 BFGS: 170 12:56:16 -187.967670 6.039664 BFGS: 171 12:56:16 -188.655694 6.135599 BFGS: 172 12:56:16 -189.326441 6.184738 BFGS: 173 12:56:16 -189.976552 6.188070 BFGS: 174 12:56:17 -190.603801 6.148136 BFGS: 175 12:56:17 -191.206729 6.068745 BFGS: 176 12:56:17 -191.784791 5.956069 BFGS: 177 12:56:18 -192.338391 5.811949 BFGS: 178 12:56:18 -192.867633 5.642982 BFGS: 179 12:56:18 -193.373369 5.454312 BFGS: 180 12:56:19 -193.856884 5.250777 BFGS: 181 12:56:19 -194.319126 5.037459 BFGS: 182 12:56:19 -194.762680 4.816932 BFGS: 183 12:56:20 -195.188437 4.593424 BFGS: 184 12:56:20 -195.599978 4.382956 BFGS: 185 12:56:20 -195.999927 4.157866 BFGS: 186 12:56:20 -196.390833 3.935572 BFGS: 187 12:56:21 -196.776796 3.712499 BFGS: 188 12:56:21 -197.161847 3.488417 BFGS: 189 12:56:21 -197.548983 3.260259 BFGS: 190 12:56:21 -197.936092 3.021519 BFGS: 191 12:56:22 -198.322856 2.773452 BFGS: 192 12:56:22 -198.708457 2.765787 BFGS: 193 12:56:22 -199.092565 2.786620 BFGS: 194 12:56:23 -199.474181 2.872433 BFGS: 195 12:56:23 -199.851950 3.046420 BFGS: 196 12:56:23 -200.225289 3.222983 BFGS: 197 12:56:23 -200.593923 3.399332 BFGS: 198 12:56:24 -200.957812 3.576024 BFGS: 199 12:56:24 -201.316887 3.763435 BFGS: 200 12:56:25 -201.671291 3.984025 BFGS: 201 12:56:25 -202.020701 4.193753 BFGS: 202 12:56:25 -202.365594 4.391940 BFGS: 203 12:56:26 -202.706332 4.577776 BFGS: 204 12:56:26 -203.043520 4.750746 BFGS: 205 12:56:26 -203.377365 4.909926 BFGS: 206 12:56:27 -203.708373 5.055008 BFGS: 207 12:56:27 -204.037293 5.185481 BFGS: 208 12:56:27 -204.364907 5.301088 BFGS: 209 12:56:28 -204.692385 5.401938 BFGS: 210 12:56:28 -205.020973 5.488417 BFGS: 211 12:56:28 -205.352286 5.568158 BFGS: 212 12:56:29 -205.688003 5.629361 BFGS: 213 12:56:29 -206.028804 5.679886 BFGS: 214 12:56:29 -206.375111 5.721592 BFGS: 215 12:56:30 -206.726963 5.755088 BFGS: 216 12:56:30 -207.084202 5.781574 BFGS: 217 12:56:30 -207.446261 5.801743 BFGS: 218 12:56:31 -207.812579 5.816366 BFGS: 219 12:56:31 -208.182422 5.826114 BFGS: 220 12:56:31 -208.554984 5.831454 BFGS: 221 12:56:31 -208.929596 5.833109 BFGS: 222 12:56:31 -209.305688 5.831798 BFGS: 223 12:56:32 -209.683087 5.828197 BFGS: 224 12:56:32 -210.061079 5.823116 BFGS: 225 12:56:32 -210.439994 5.817463 BFGS: 226 12:56:33 -210.820519 5.812176 BFGS: 227 12:56:33 -211.203864 5.850157 BFGS: 228 12:56:33 -211.592492 5.913125 BFGS: 229 12:56:33 -211.990022 5.977927 BFGS: 230 12:56:33 -212.402187 6.043089 BFGS: 231 12:56:33 -212.838226 6.107109 BFGS: 232 12:56:34 -213.310397 6.168605 BFGS: 233 12:56:34 -213.836000 6.226751 BFGS: 234 12:56:34 -214.435630 6.280793 BFGS: 235 12:56:34 -215.132770 6.329834 BFGS: 236 12:56:35 -215.954199 6.371716 BFGS: 237 12:56:35 -216.929751 6.402738 BFGS: 238 12:56:35 -218.092446 6.418518 BFGS: 239 12:56:35 -219.461223 6.415645 BFGS: 240 12:56:36 -220.930739 6.407394 BFGS: 241 12:56:36 -222.497227 6.668511 BFGS: 242 12:56:36 -224.158521 6.889040 BFGS: 243 12:56:36 -225.914991 7.070447 BFGS: 244 12:56:37 -227.769826 7.215291 BFGS: 245 12:56:37 -229.728877 7.328267 BFGS: 246 12:56:37 -231.801281 7.410428 BFGS: 247 12:56:37 -233.996196 7.467437 BFGS: 248 12:56:38 -236.324579 7.515188 BFGS: 249 12:56:38 -238.798715 7.530350 BFGS: 250 12:56:38 -241.424228 7.528668 BFGS: 251 12:56:38 -244.210623 7.512019 BFGS: 252 12:56:39 -247.085956 7.701161 BFGS: 253 12:56:39 -250.013571 7.825423 BFGS: 254 12:56:39 -253.041226 7.830654 BFGS: 255 12:56:40 -256.232239 7.725678 BFGS: 256 12:56:40 -259.505199 7.534389 BFGS: 257 12:56:40 -262.810360 7.292720 BFGS: 258 12:56:41 -266.196627 7.331942 BFGS: 259 12:56:41 -269.207036 7.750316 BFGS: 260 12:56:41 -272.064175 8.108818 BFGS: 261 12:56:42 -274.961878 8.380974 BFGS: 262 12:56:42 -277.414888 8.517422 BFGS: 263 12:56:42 -279.559973 8.559822 BFGS: 264 12:56:42 -281.497608 8.541015 BFGS: 265 12:56:43 -283.311363 8.479989 BFGS: 266 12:56:43 -285.066125 8.387124 BFGS: 267 12:56:43 -286.804996 8.267995 BFGS: 268 12:56:44 -288.548265 8.125569 BFGS: 269 12:56:44 -290.302715 7.960393 BFGS: 270 12:56:44 -292.076885 7.770597 BFGS: 271 12:56:45 -293.875795 7.948415 BFGS: 272 12:56:45 -295.703600 8.390606 BFGS: 273 12:56:45 -297.563254 8.783685 BFGS: 274 12:56:46 -299.452314 9.115675 BFGS: 275 12:56:46 -301.362168 9.380236 BFGS: 276 12:56:46 -303.283002 9.578034 BFGS: 277 12:56:47 -305.204320 9.715474 BFGS: 278 12:56:47 -307.100463 9.802336 BFGS: 279 12:56:47 -308.955193 9.850890 BFGS: 280 12:56:47 -310.750518 9.872797 BFGS: 281 12:56:48 -312.471904 9.875462 BFGS: 282 12:56:48 -314.118413 9.866843 BFGS: 283 12:56:48 -315.682963 9.850477 BFGS: 284 12:56:49 -317.157504 9.832029 BFGS: 285 12:56:49 -318.551039 9.806368 BFGS: 286 12:56:50 -319.863957 9.777092 BFGS: 287 12:56:50 -321.097380 9.744529 BFGS: 288 12:56:50 -322.257724 9.708226 BFGS: 289 12:56:51 -323.349217 9.668128 BFGS: 290 12:56:51 -324.375973 9.624524 BFGS: 291 12:56:51 -325.346332 9.576661 BFGS: 292 12:56:52 -326.265662 9.525432 BFGS: 293 12:56:52 -327.136869 9.470091 BFGS: 294 12:56:52 -327.971376 9.411913 BFGS: 295 12:56:53 -328.775326 9.350897 BFGS: 296 12:56:53 -329.554170 9.287646 BFGS: 297 12:56:53 -330.314899 9.224551 BFGS: 298 12:56:54 -331.063650 9.158966 BFGS: 299 12:56:54 -331.807097 9.094607 BFGS: 300 12:56:54 -332.552599 9.031121 BFGS: 301 12:56:55 -333.308519 8.970459 BFGS: 302 12:56:55 -334.084463 8.914022 BFGS: 303 12:56:55 -334.893638 8.864275 BFGS: 304 12:56:55 -335.754029 8.824146 BFGS: 305 12:56:55 -336.691660 8.796675 BFGS: 306 12:56:56 -337.736525 8.778397 BFGS: 307 12:56:56 -338.770222 8.756105 BFGS: 308 12:56:56 -339.768944 8.709335 BFGS: 309 12:56:56 -340.730941 8.623094 BFGS: 310 12:56:56 -341.670957 8.482717 BFGS: 311 12:56:56 -342.599502 8.274759 BFGS: 312 12:56:56 -343.481881 8.000418 BFGS: 313 12:56:57 -344.245981 7.694794 BFGS: 314 12:56:57 -344.917493 7.381175 BFGS: 315 12:56:57 -345.520998 7.055571 BFGS: 316 12:56:58 -346.075351 6.736887 BFGS: 317 12:56:58 -346.594392 6.432603 BFGS: 318 12:56:58 -347.089911 6.142629 BFGS: 319 12:56:58 -347.569581 5.871813 BFGS: 320 12:56:59 -348.038727 5.620293 BFGS: 321 12:56:59 -348.502265 5.386205 BFGS: 322 12:56:59 -348.961342 5.347124 BFGS: 323 12:57:00 -349.418532 5.521933 BFGS: 324 12:57:00 -349.874765 5.749768 BFGS: 325 12:57:00 -350.337985 6.023116 BFGS: 326 12:57:00 -350.810830 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2.021693 BFGS: 626 12:57:58 -467.962322 2.021753 BFGS: 627 12:57:58 -467.962322 2.021914 BFGS: 628 12:57:58 -467.962322 2.022047 BFGS: 629 12:57:58 -467.962322 2.022305 BFGS: 630 12:57:58 -467.962322 2.022603 BFGS: 631 12:57:58 -467.962323 2.022996 BFGS: 632 12:57:58 -467.962323 2.023419 BFGS: 633 12:57:58 -467.962324 2.023816 BFGS: 634 12:57:58 -467.962327 2.024090 BFGS: 635 12:57:59 -467.962332 2.024066 BFGS: 636 12:57:59 -467.962346 2.023497 BFGS: 637 12:57:59 -467.962381 2.021899 BFGS: 638 12:57:59 -467.962469 2.018513 BFGS: 639 12:57:59 -467.962697 2.011943 BFGS: 640 12:57:59 -467.963287 1.999859 BFGS: 641 12:58:00 -467.964821 1.977994 BFGS: 642 12:58:00 -467.968807 1.938718 BFGS: 643 12:58:00 -467.979118 1.867537 BFGS: 644 12:58:00 -468.005358 1.738067 BFGS: 645 12:58:01 -468.070256 1.650568 BFGS: 646 12:58:01 -468.186491 1.656629 BFGS: 647 12:58:01 -468.321069 1.607244 BFGS: 648 12:58:01 -468.470046 1.531112 BFGS: 649 12:58:01 -468.613011 1.472646 BFGS: 650 12:58:01 -468.748317 1.403455 BFGS: 651 12:58:02 -468.877093 1.336016 BFGS: 652 12:58:02 -468.998706 1.309524 BFGS: 653 12:58:02 -469.119274 1.299565 BFGS: 654 12:58:02 -469.253788 1.246218 BFGS: 655 12:58:02 -469.411207 1.166564 BFGS: 656 12:58:02 -469.605728 1.059894 BFGS: 657 12:58:03 -469.810541 1.049833 BFGS: 658 12:58:03 -470.017882 1.174479 BFGS: 659 12:58:03 -470.227885 1.312103 BFGS: 660 12:58:03 -470.445545 1.441104 BFGS: 661 12:58:03 -470.679810 1.571059 BFGS: 662 12:58:03 -470.917785 1.689891 BFGS: 663 12:58:03 -471.139705 1.784790 BFGS: 664 12:58:04 -471.298831 1.851251 BFGS: 665 12:58:04 -471.574067 1.911937 BFGS: 666 12:58:04 -471.785300 1.945749 BFGS: 667 12:58:04 -472.056796 1.933095 BFGS: 668 12:58:04 -472.334098 1.877482 BFGS: 669 12:58:04 -472.611351 1.908574 BFGS: 670 12:58:04 -472.895927 1.876358 BFGS: 671 12:58:04 -473.151328 1.758660 BFGS: 672 12:58:04 -473.363538 1.573961 BFGS: 673 12:58:05 -473.542637 1.336588 BFGS: 674 12:58:05 -473.695899 1.058574 BFGS: 675 12:58:05 -473.829197 0.871383 BFGS: 676 12:58:05 -473.946635 0.747141 BFGS: 677 12:58:05 -474.047122 0.738365 BFGS: 678 12:58:05 -474.134691 0.917124 BFGS: 679 12:58:05 -474.204904 1.105183 BFGS: 680 12:58:05 -474.275109 1.343918 BFGS: 681 12:58:05 -474.360076 1.546882 BFGS: 682 12:58:05 -474.445006 1.676389 BFGS: 683 12:58:05 -474.529182 1.744464 BFGS: 684 12:58:05 -474.612261 1.759755 BFGS: 685 12:58:06 -474.693585 1.724353 BFGS: 686 12:58:06 -474.772499 1.639945 BFGS: 687 12:58:06 -474.848100 1.508778 BFGS: 688 12:58:06 -474.919381 1.335378 BFGS: 689 12:58:06 -474.984838 1.181500 BFGS: 690 12:58:06 -475.043999 1.156675 BFGS: 691 12:58:06 -475.095677 1.134843 BFGS: 692 12:58:06 -475.140855 1.059043 BFGS: 693 12:58:06 -475.177501 1.027286 BFGS: 694 12:58:06 -475.211417 1.025551 BFGS: 695 12:58:06 -475.238856 0.862241 BFGS: 696 12:58:06 -475.269973 0.841856 BFGS: 697 12:58:07 -475.311565 0.709354 BFGS: 698 12:58:07 -475.362492 0.504737 BFGS: 699 12:58:07 -475.388994 0.392029 BFGS: 700 12:58:07 -475.402505 0.263887 BFGS: 701 12:58:07 -475.410412 0.176576 BFGS: 702 12:58:07 -475.413841 0.131499 BFGS: 703 12:58:08 -475.414470 0.124524 BFGS: 704 12:58:08 -475.414759 0.123099 BFGS: 705 12:58:08 -475.414973 0.125804 BFGS: 706 12:58:08 -475.415111 0.129560 BFGS: 707 12:58:09 -475.415197 0.134444 BFGS: 708 12:58:09 -475.415246 0.136456 BFGS: 709 12:58:09 -475.415274 0.137216 BFGS: 710 12:58:09 -475.415294 0.137676 BFGS: 711 12:58:09 -475.415309 0.137974 BFGS: 712 12:58:09 -475.415323 0.138281 BFGS: 713 12:58:10 -475.415338 0.138578 BFGS: 714 12:58:10 -475.415362 0.138815 BFGS: 715 12:58:10 -475.415409 0.138817 BFGS: 716 12:58:10 -475.415516 0.137868 BFGS: 717 12:58:10 -475.415769 0.133988 BFGS: 718 12:58:10 -475.416342 0.122298 BFGS: 719 12:58:10 -475.417446 0.114000 BFGS: 720 12:58:10 -475.418940 0.090558 BFGS: 721 12:58:10 -475.420002 0.042893 BFGS: 722 12:58:10 -475.420302 0.013531 BFGS: 723 12:58:10 -475.420331 0.003172 BFGS: 724 12:58:11 -475.420333 0.001120 BFGS: 725 12:58:11 -475.420333 0.000358 BFGS: 726 12:58:11 -475.420333 0.000096 BFGS: 727 12:58:11 -475.420333 0.000039 BFGS: 728 12:58:11 -475.420333 0.000014 BFGS: 729 12:58:11 -475.420333 0.000004 BFGS: 730 12:58:11 -475.420333 0.000001 BFGS: 731 12:58:11 -475.420333 0.000000 BFGS: 732 12:58:11 -475.420333 0.000000 BFGS: 733 12:58:11 -475.420333 0.000000 BFGS: 734 12:58:12 -475.420333 0.000000 BFGS: 735 12:58:12 -475.420333 0.000000 BFGS: 736 12:58:12 -475.420333 0.000000 Minimization converged after 736 steps. Maximum force component: 1.31286522841805e-08 eV/Angstrom Maximum stress component: 1.5378046634676702e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 6.83467322e-02] [3.33333330e-01 6.66666670e-01 9.43595735e-01] [3.33333330e-01 6.66666670e-01 8.10095396e-01] [3.33333330e-01 6.66666670e-01 6.85229758e-01] [3.33333330e-01 6.66666670e-01 5.62505041e-01] [3.33333330e-01 6.66666670e-01 4.37469390e-01] [3.33333330e-01 6.66666670e-01 3.15848863e-01] [3.33333330e-01 6.66666670e-01 1.90672609e-01] [9.99999997e-01 3.33333326e-09 9.61830171e-01] [9.99999997e-01 3.33333326e-09 8.60364014e-02] [9.99999997e-01 3.33333326e-09 8.40515197e-01] [9.99999997e-01 3.33333326e-09 3.34315391e-01] [9.99999997e-01 3.33333326e-09 7.17642969e-01] [9.99999997e-01 3.33333326e-09 5.90917244e-01] [9.99999997e-01 3.33333326e-09 4.66056243e-01] [9.99999997e-01 3.33333326e-09 2.11322198e-01] [6.66666663e-01 3.33333337e-01 3.00161202e-01] [6.66666663e-01 3.33333337e-01 1.02335541e-01] [6.66666663e-01 3.33333337e-01 8.27069419e-01] [6.66666663e-01 3.33333337e-01 4.50984453e-01] [6.66666663e-01 3.33333337e-01 7.00858789e-01] [6.66666663e-01 3.33333337e-01 9.77081238e-01] [3.33333330e-01 6.66666670e-01 4.98503668e-01] [3.33333330e-01 6.66666670e-01 6.22489711e-01] [3.33333330e-01 6.66666670e-01 3.76914780e-01] [3.33333330e-01 6.66666670e-01 2.53582504e-01] [3.33333330e-01 6.66666670e-01 7.45688185e-01] [3.33333330e-01 6.66666670e-01 1.28661085e-01] [3.33333330e-01 6.66666670e-01 4.37046258e-03] [3.33333330e-01 6.66666670e-01 8.72525498e-01] [9.99999997e-01 3.33333326e-09 5.28937690e-01] [9.99999997e-01 3.33333326e-09 4.04179756e-01] [9.99999997e-01 3.33333326e-09 6.56968382e-01] [9.99999997e-01 3.33333326e-09 2.73846398e-01] [9.99999997e-01 3.33333326e-09 1.50079151e-01] [9.99999997e-01 3.33333326e-09 7.80787089e-01] [9.99999997e-01 3.33333326e-09 2.38211440e-02] [9.99999997e-01 3.33333326e-09 9.00862895e-01] [6.66666663e-01 3.33333337e-01 6.36511535e-01] [6.66666663e-01 3.33333337e-01 3.61721263e-01] [6.66666663e-01 3.33333337e-01 2.32933075e-01] [6.66666663e-01 3.33333337e-01 7.63896906e-01] [6.66666663e-01 3.33333337e-01 4.14768000e-02] [6.66666663e-01 3.33333337e-01 9.15636115e-01]] cellpar = Cell([[3.4095910993148864, -2.7407546826201535e-17, 3.4464940017992384e-16], [-1.7047955496574432, 2.9527925085240034, 2.0292173093631937e-14], [5.151695379053136e-15, 4.329766618475353e-13, 34.49463738176097]]) forces = [[-1.12075703e-24 -9.41945521e-23 -7.50434655e-09] [-6.34912595e-25 -5.33420388e-23 -4.24970052e-09] [-7.32995565e-25 -6.16049571e-23 -4.90797968e-09] [-7.21894186e-25 -6.06719365e-23 -4.83364724e-09] [ 1.06884674e-25 8.98317272e-24 7.15676647e-10] [ 1.13431481e-24 9.53340215e-23 7.59512646e-09] [-5.77844030e-25 -4.85651734e-23 -3.86911858e-09] [-8.86875496e-25 -7.45378683e-23 -5.93832639e-09] [-1.81569145e-24 -1.52600642e-22 -1.21574770e-08] [ 2.38659380e-25 2.00582399e-23 1.59801156e-09] [ 2.98934057e-25 2.51246563e-23 2.00164578e-09] [ 7.53573452e-25 6.33344353e-23 5.04576475e-09] [-5.39013925e-25 -4.52992676e-23 -3.60892849e-09] [ 1.96073426e-24 1.64790833e-22 1.31286523e-08] [ 1.58785520e-24 1.33456910e-22 1.06323190e-08] [-7.17116965e-25 -6.02704327e-23 -4.80166001e-09] [ 1.58463753e-25 1.33181607e-23 1.06103900e-09] [-3.25830104e-25 -2.73845444e-23 -2.18168786e-09] [ 8.34516946e-25 7.01373693e-23 5.58774487e-09] [-3.28343616e-25 -2.75957937e-23 -2.19851780e-09] [ 1.38489711e-25 1.16394329e-23 9.27297134e-10] [ 1.73507591e-25 1.45922716e-23 1.16253769e-09] [-1.26823505e-24 -1.06589411e-22 -8.49182744e-09] [-2.23485317e-25 -1.87829286e-23 -1.49640932e-09] [-6.74535570e-25 -5.66916593e-23 -4.51654420e-09] [ 3.61533710e-25 3.03852708e-23 2.42075148e-09] [ 1.98208276e-25 1.66585078e-23 1.32715972e-09] [ 1.40026656e-24 1.17686061e-22 9.37588183e-09] [ 5.86659075e-25 4.93060380e-23 3.92814221e-09] [ 6.29299489e-25 5.28897716e-23 4.21365319e-09] [-1.49243247e-24 -1.25429753e-22 -9.99281273e-09] [-1.03956540e-24 -8.73707634e-23 -6.96070497e-09] [ 5.57107834e-26 4.68223900e-24 3.73027349e-10] [ 6.48511642e-25 5.45044661e-23 4.34229361e-09] [ 5.46152894e-25 4.59016769e-23 3.65692158e-09] [ 3.55914159e-25 2.99129729e-23 2.38312418e-09] [ 4.59081558e-25 3.85837255e-23 3.07391076e-09] [ 1.09197977e-24 9.17759534e-23 7.31166021e-09] [ 1.35585188e-25 1.13953209e-23 9.07849079e-10] [ 2.50040742e-25 2.10147918e-23 1.67421869e-09] [ 6.99188838e-28 5.87636548e-26 4.68161715e-12] [-6.44156413e-25 -5.41481732e-23 -4.31390035e-09] [ 6.10987674e-26 5.13507465e-24 4.09104124e-10] [-4.23456761e-25 -3.55798782e-23 -2.83460642e-09]] stress = [-3.68152831e-11 -3.68152831e-11 -1.53780466e-10 1.93613690e-24 -6.86062043e-25 8.69931018e-27] energy per atom = -10.805007564195124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0