element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP52_156_10a8b8c_10a9b7c 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', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7932', '21.263682', '0.028848921', '0.95188566', '0.83628609', '0.76018506', '0.68270684', '0.52884282', '0.45189268', '0.33656579', '0.25957247', '0.1442447', '0.30773292', '0.80741518', '0.23071556', '0.4230449', '0.11541171', '0.50001106', '0.73117444', '0.92306627', '3.4184515e-05', '0.65384703', '0.10577424', '0.9904266', '0.87493215', '0.72137916', '0.60581334', '0.22112045', '0.49043271', '0.37499345', '0.8460202', '0.96157297', '0.69240365', '0.57692579', '0.77009504', '0.46155818', '0.34615236', '0.19227622', '0.076928752', '0.91344237', '0.067299263', '0.18268451', '0.29813548', '0.41343788', '0.56726972', '0.64424432', '0.7966112', '0.26924654', '0.61540839', '0.038463569', '0.53842591', '0.88460449', '0.15385317', '0.38458364'] 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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 2.8848921e-02] [0.0000000e+00 0.0000000e+00 9.5188566e-01] [0.0000000e+00 0.0000000e+00 8.3628609e-01] [0.0000000e+00 0.0000000e+00 7.6018506e-01] [0.0000000e+00 0.0000000e+00 6.8270684e-01] [0.0000000e+00 0.0000000e+00 5.2884282e-01] [0.0000000e+00 0.0000000e+00 4.5189268e-01] [0.0000000e+00 0.0000000e+00 3.3656579e-01] [0.0000000e+00 0.0000000e+00 2.5957247e-01] [0.0000000e+00 0.0000000e+00 1.4424470e-01] [3.3333333e-01 6.6666667e-01 1.0577424e-01] [3.3333333e-01 6.6666667e-01 9.9042660e-01] [3.3333333e-01 6.6666667e-01 8.7493215e-01] [3.3333333e-01 6.6666667e-01 7.2137916e-01] [3.3333333e-01 6.6666667e-01 6.0581334e-01] [3.3333333e-01 6.6666667e-01 2.2112045e-01] [3.3333333e-01 6.6666667e-01 4.9043271e-01] [3.3333333e-01 6.6666667e-01 3.7499345e-01] [6.6666667e-01 3.3333333e-01 9.1344237e-01] [6.6666667e-01 3.3333333e-01 6.7299263e-02] [6.6666667e-01 3.3333333e-01 1.8268451e-01] [6.6666667e-01 3.3333333e-01 2.9813548e-01] [6.6666667e-01 3.3333333e-01 4.1343788e-01] [6.6666667e-01 3.3333333e-01 5.6726972e-01] [6.6666667e-01 3.3333333e-01 6.4424432e-01] [6.6666667e-01 3.3333333e-01 7.9661120e-01] [0.0000000e+00 0.0000000e+00 3.0773292e-01] [0.0000000e+00 0.0000000e+00 8.0741518e-01] [0.0000000e+00 0.0000000e+00 2.3071556e-01] [0.0000000e+00 0.0000000e+00 4.2304490e-01] [0.0000000e+00 0.0000000e+00 1.1541171e-01] [0.0000000e+00 0.0000000e+00 5.0001106e-01] [0.0000000e+00 0.0000000e+00 7.3117444e-01] [0.0000000e+00 0.0000000e+00 9.2306627e-01] [0.0000000e+00 0.0000000e+00 3.4184515e-05] [0.0000000e+00 0.0000000e+00 6.5384703e-01] [3.3333333e-01 6.6666667e-01 8.4602020e-01] [3.3333333e-01 6.6666667e-01 9.6157297e-01] [3.3333333e-01 6.6666667e-01 6.9240365e-01] [3.3333333e-01 6.6666667e-01 5.7692579e-01] [3.3333333e-01 6.6666667e-01 7.7009504e-01] [3.3333333e-01 6.6666667e-01 4.6155818e-01] [3.3333333e-01 6.6666667e-01 3.4615236e-01] [3.3333333e-01 6.6666667e-01 1.9227622e-01] [3.3333333e-01 6.6666667e-01 7.6928752e-02] [6.6666667e-01 3.3333333e-01 2.6924654e-01] [6.6666667e-01 3.3333333e-01 6.1540839e-01] [6.6666667e-01 3.3333333e-01 3.8463569e-02] [6.6666667e-01 3.3333333e-01 5.3842591e-01] [6.6666667e-01 3.3333333e-01 8.8460449e-01] [6.6666667e-01 3.3333333e-01 1.5385317e-01] [6.6666667e-01 3.3333333e-01 3.8458364e-01]] spacegroup = 156 cell = [[3.7932, 0, 0], [-1.8966, 3.2850075616351, 0], [0, 0, 80.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:06:40 -151.282282 3.264358 BFGS: 1 12:06:40 -151.739571 3.256159 BFGS: 2 12:06:40 -152.229810 3.246573 BFGS: 3 12:06:40 -152.720131 3.237015 BFGS: 4 12:06:40 -153.210638 3.227365 BFGS: 5 12:06:40 -153.701405 3.217525 BFGS: 6 12:06:40 -154.192485 3.207418 BFGS: 7 12:06:40 -154.683911 3.196977 BFGS: 8 12:06:40 -155.175705 3.186188 BFGS: 9 12:06:40 -155.667882 3.175137 BFGS: 10 12:06:41 -156.160362 3.163400 BFGS: 11 12:06:41 -156.653135 3.151381 BFGS: 12 12:06:41 -157.146153 3.138620 BFGS: 13 12:06:41 -157.639403 3.125305 BFGS: 14 12:06:41 -158.132868 3.111422 BFGS: 15 12:06:41 -158.627846 3.097956 BFGS: 16 12:06:41 -159.125978 3.095995 BFGS: 17 12:06:41 -159.624077 3.083478 BFGS: 18 12:06:41 -160.128936 3.069676 BFGS: 19 12:06:41 -160.635329 3.053223 BFGS: 20 12:06:41 -161.137059 3.037205 BFGS: 21 12:06:41 -161.672239 3.021848 BFGS: 22 12:06:41 -162.225455 3.006335 BFGS: 23 12:06:41 -162.819598 2.990999 BFGS: 24 12:06:41 -163.432330 3.037562 BFGS: 25 12:06:41 -164.015366 3.235905 BFGS: 26 12:06:41 -164.566286 3.380076 BFGS: 27 12:06:41 -165.055901 3.432791 BFGS: 28 12:06:41 -165.525743 3.460765 BFGS: 29 12:06:41 -165.987806 3.480276 BFGS: 30 12:06:41 -166.446085 3.497136 BFGS: 31 12:06:41 -166.901054 3.512689 BFGS: 32 12:06:41 -167.352820 3.527701 BFGS: 33 12:06:42 -167.801390 3.542693 BFGS: 34 12:06:42 -168.246701 3.558047 BFGS: 35 12:06:42 -168.688816 3.574186 BFGS: 36 12:06:42 -169.127727 3.591410 BFGS: 37 12:06:42 -169.563587 3.610147 BFGS: 38 12:06:42 -169.996537 3.630745 BFGS: 39 12:06:42 -170.426716 3.653483 BFGS: 40 12:06:42 -170.854391 3.678745 BFGS: 41 12:06:42 -171.279946 3.706945 BFGS: 42 12:06:42 -171.703579 3.738274 BFGS: 43 12:06:42 -172.125528 3.772919 BFGS: 44 12:06:42 -172.546030 3.811032 BFGS: 45 12:06:42 -172.965311 3.852730 BFGS: 46 12:06:42 -173.383588 3.898103 BFGS: 47 12:06:42 -173.801017 3.947180 BFGS: 48 12:06:42 -174.217849 4.000039 BFGS: 49 12:06:42 -174.633744 4.056485 BFGS: 50 12:06:42 -175.050061 4.117151 BFGS: 51 12:06:42 -175.466459 4.181779 BFGS: 52 12:06:42 -175.883249 4.250442 BFGS: 53 12:06:42 -176.300384 4.323032 BFGS: 54 12:06:42 -176.717905 4.399563 BFGS: 55 12:06:43 -177.137485 4.480363 BFGS: 56 12:06:43 -177.558595 4.565088 BFGS: 57 12:06:43 -177.981696 4.666854 BFGS: 58 12:06:43 -178.404906 4.758738 BFGS: 59 12:06:43 -178.833879 4.853548 BFGS: 60 12:06:43 -179.265879 4.950580 BFGS: 61 12:06:43 -179.701904 5.048655 BFGS: 62 12:06:43 -180.141817 5.146484 BFGS: 63 12:06:43 -180.587804 5.240688 BFGS: 64 12:06:43 -181.041507 5.327376 BFGS: 65 12:06:43 -181.505321 5.400162 BFGS: 66 12:06:43 -181.982636 5.449357 BFGS: 67 12:06:43 -182.479818 5.457846 BFGS: 68 12:06:43 -183.004927 5.398755 BFGS: 69 12:06:43 -183.567745 5.229989 BFGS: 70 12:06:43 -184.144378 4.909913 BFGS: 71 12:06:43 -184.704473 4.420457 BFGS: 72 12:06:44 -185.212534 3.796243 BFGS: 73 12:06:44 -185.642342 3.080017 BFGS: 74 12:06:44 -185.983587 2.305954 BFGS: 75 12:06:44 -186.242652 1.522065 BFGS: 76 12:06:44 -186.441375 1.352634 BFGS: 77 12:06:44 -186.606531 1.546301 BFGS: 78 12:06:44 -186.757351 2.102614 BFGS: 79 12:06:44 -186.902957 2.407023 BFGS: 80 12:06:44 -187.045005 2.473672 BFGS: 81 12:06:44 -187.179213 2.276639 BFGS: 82 12:06:44 -187.296340 1.763740 BFGS: 83 12:06:44 -187.389988 0.930095 BFGS: 84 12:06:44 -187.474745 1.629881 BFGS: 85 12:06:44 -187.579432 2.196864 BFGS: 86 12:06:44 -187.700278 2.342623 BFGS: 87 12:06:45 -187.831219 2.280177 BFGS: 88 12:06:45 -187.968855 2.530766 BFGS: 89 12:06:45 -188.106208 3.228247 BFGS: 90 12:06:45 -188.258241 3.915642 BFGS: 91 12:06:45 -188.423966 4.546553 BFGS: 92 12:06:45 -188.594971 5.037868 BFGS: 93 12:06:45 -188.776376 5.354889 BFGS: 94 12:06:45 -188.957055 5.414470 BFGS: 95 12:06:45 -189.140567 5.176994 BFGS: 96 12:06:45 -189.331469 4.607286 BFGS: 97 12:06:45 -189.532486 3.742360 BFGS: 98 12:06:45 -189.718793 2.842650 BFGS: 99 12:06:45 -189.901017 1.985100 BFGS: 100 12:06:45 -190.077311 2.035612 BFGS: 101 12:06:45 -190.265821 3.251930 BFGS: 102 12:06:45 -190.437921 4.472050 BFGS: 103 12:06:45 -190.596762 5.680822 BFGS: 104 12:06:45 -190.754445 6.879155 BFGS: 105 12:06:45 -190.918884 8.052937 BFGS: 106 12:06:45 -191.096543 9.178645 BFGS: 107 12:06:45 -191.284428 10.191084 BFGS: 108 12:06:45 -191.482996 11.058639 BFGS: 109 12:06:46 -191.700109 11.795336 BFGS: 110 12:06:46 -191.946684 12.439459 BFGS: 111 12:06:46 -192.235573 13.007526 BFGS: 112 12:06:46 -192.579996 13.532180 BFGS: 113 12:06:46 -192.990997 14.030496 BFGS: 114 12:06:46 -193.478213 14.515330 BFGS: 115 12:06:46 -194.048825 14.990386 BFGS: 116 12:06:46 -194.705723 15.457670 BFGS: 117 12:06:46 -195.445995 15.899647 BFGS: 118 12:06:46 -196.261984 16.310233 BFGS: 119 12:06:46 -197.140738 16.676691 BFGS: 120 12:06:46 -198.066412 16.972099 BFGS: 121 12:06:46 -199.021028 17.179726 BFGS: 122 12:06:46 -199.974052 17.251841 BFGS: 123 12:06:46 -200.941849 17.227638 BFGS: 124 12:06:46 -201.908367 17.066176 BFGS: 125 12:06:46 -202.858888 16.734476 BFGS: 126 12:06:46 -203.779024 16.208568 BFGS: 127 12:06:46 -204.654862 15.478090 BFGS: 128 12:06:46 -205.472701 14.550835 BFGS: 129 12:06:46 -206.219388 13.455493 BFGS: 130 12:06:47 -206.881918 12.239219 BFGS: 131 12:06:47 -207.451822 10.958730 BFGS: 132 12:06:47 -207.936313 9.664766 BFGS: 133 12:06:47 -208.372109 8.394459 BFGS: 134 12:06:47 -208.808289 7.384745 BFGS: 135 12:06:47 -209.272106 7.760444 BFGS: 136 12:06:47 -209.749114 7.892292 BFGS: 137 12:06:47 -210.187031 7.907666 BFGS: 138 12:06:47 -210.602335 7.854868 BFGS: 139 12:06:47 -211.004738 7.727043 BFGS: 140 12:06:47 -211.398422 7.501679 BFGS: 141 12:06:47 -211.782960 7.164946 BFGS: 142 12:06:47 -212.159223 6.718125 BFGS: 143 12:06:47 -212.531992 6.182541 BFGS: 144 12:06:47 -212.910593 5.565114 BFGS: 145 12:06:47 -213.305506 4.843090 BFGS: 146 12:06:47 -213.723229 4.884062 BFGS: 147 12:06:47 -214.164694 5.898956 BFGS: 148 12:06:47 -214.628590 6.977468 BFGS: 149 12:06:48 -215.114134 8.052891 BFGS: 150 12:06:48 -215.611949 9.038081 BFGS: 151 12:06:48 -216.099186 9.833328 BFGS: 152 12:06:48 -216.599453 10.416268 BFGS: 153 12:06:48 -217.142607 11.023111 BFGS: 154 12:06:48 -217.746042 11.469252 BFGS: 155 12:06:48 -218.427554 12.582481 BFGS: 156 12:06:48 -219.157066 13.467579 BFGS: 157 12:06:48 -219.857765 14.912911 BFGS: 158 12:06:48 -220.673529 15.048830 BFGS: 159 12:06:48 -221.482799 15.467131 BFGS: 160 12:06:48 -222.392623 15.306239 BFGS: 161 12:06:48 -223.332470 14.949694 BFGS: 162 12:06:48 -224.298781 14.333151 BFGS: 163 12:06:48 -225.260582 13.589006 BFGS: 164 12:06:48 -226.221278 12.708200 BFGS: 165 12:06:48 -227.185890 11.768251 BFGS: 166 12:06:48 -228.167282 10.732112 BFGS: 167 12:06:48 -229.183534 9.675519 BFGS: 168 12:06:48 -230.249632 8.548211 BFGS: 169 12:06:49 -231.218850 7.562600 BFGS: 170 12:06:49 -232.111812 6.640743 BFGS: 171 12:06:49 -232.940239 5.750899 BFGS: 172 12:06:49 -233.713223 4.815941 BFGS: 173 12:06:49 -234.441900 3.786003 BFGS: 174 12:06:49 -235.146527 4.259694 BFGS: 175 12:06:49 -235.714392 4.741854 BFGS: 176 12:06:49 -236.216064 4.842482 BFGS: 177 12:06:49 -236.692969 4.627111 BFGS: 178 12:06:49 -237.159861 4.177483 BFGS: 179 12:06:49 -237.617905 3.559294 BFGS: 180 12:06:49 -238.052016 2.847454 BFGS: 181 12:06:49 -238.421895 2.952238 BFGS: 182 12:06:49 -238.739954 3.252889 BFGS: 183 12:06:49 -239.018642 3.454894 BFGS: 184 12:06:50 -239.267400 3.576450 BFGS: 185 12:06:50 -239.494428 3.632583 BFGS: 186 12:06:50 -239.704849 3.637770 BFGS: 187 12:06:50 -239.903623 3.603043 BFGS: 188 12:06:50 -240.092953 3.537923 BFGS: 189 12:06:50 -240.275019 3.445717 BFGS: 190 12:06:50 -240.451008 3.332355 BFGS: 191 12:06:50 -240.621607 3.202792 BFGS: 192 12:06:50 -240.787218 3.059204 BFGS: 193 12:06:50 -240.948102 2.904671 BFGS: 194 12:06:50 -241.104543 2.741801 BFGS: 195 12:06:51 -241.256345 2.572158 BFGS: 196 12:06:51 -241.404197 2.398796 BFGS: 197 12:06:51 -241.547826 2.220879 BFGS: 198 12:06:51 -241.687421 2.286125 BFGS: 199 12:06:51 -241.823070 2.335507 BFGS: 200 12:06:51 -241.954983 2.368144 BFGS: 201 12:06:52 -242.083106 2.385625 BFGS: 202 12:06:52 -242.207802 2.388908 BFGS: 203 12:06:52 -242.329332 2.378821 BFGS: 204 12:06:52 -242.447832 2.356597 BFGS: 205 12:06:52 -242.563461 2.323024 BFGS: 206 12:06:53 -242.676389 2.279164 BFGS: 207 12:06:53 -242.786769 2.225666 BFGS: 208 12:06:53 -242.894645 2.163391 BFGS: 209 12:06:54 -243.000395 2.093300 BFGS: 210 12:06:54 -243.103552 2.014012 BFGS: 211 12:06:54 -243.204823 1.930466 BFGS: 212 12:06:54 -243.304206 1.841732 BFGS: 213 12:06:55 -243.401701 1.747448 BFGS: 214 12:06:55 -243.497688 1.649010 BFGS: 215 12:06:55 -243.592220 1.546403 BFGS: 216 12:06:55 -243.685125 1.439611 BFGS: 217 12:06:55 -243.776858 1.329574 BFGS: 218 12:06:55 -243.867754 1.229109 BFGS: 219 12:06:55 -243.957262 1.273042 BFGS: 220 12:06:55 -244.045379 1.390716 BFGS: 221 12:06:55 -244.132427 1.504980 BFGS: 222 12:06:55 -244.218398 1.615582 BFGS: 223 12:06:55 -244.303324 1.722791 BFGS: 224 12:06:55 -244.387315 1.826762 BFGS: 225 12:06:55 -244.470431 1.927695 BFGS: 226 12:06:55 -244.552789 2.025268 BFGS: 227 12:06:55 -244.634162 2.120188 BFGS: 228 12:06:55 -244.714793 2.211802 BFGS: 229 12:06:55 -244.794709 2.300503 BFGS: 230 12:06:56 -244.873951 2.385894 BFGS: 231 12:06:56 -244.952479 2.468914 BFGS: 232 12:06:56 -245.030390 2.549448 BFGS: 233 12:06:56 -245.107764 2.627130 BFGS: 234 12:06:56 -245.184684 2.702936 BFGS: 235 12:06:56 -245.260921 2.776206 BFGS: 236 12:06:56 -245.336585 2.846755 BFGS: 237 12:06:56 -245.411797 2.914394 BFGS: 238 12:06:56 -245.486690 2.979707 BFGS: 239 12:06:56 -245.561211 3.042223 BFGS: 240 12:06:56 -245.635364 3.102241 BFGS: 241 12:06:56 -245.709207 3.159794 BFGS: 242 12:06:56 -245.782715 3.214953 BFGS: 243 12:06:56 -245.855989 3.267870 BFGS: 244 12:06:57 -245.929045 3.317004 BFGS: 245 12:06:57 -246.001831 3.364736 BFGS: 246 12:06:57 -246.074439 3.410870 BFGS: 247 12:06:57 -246.146836 3.455357 BFGS: 248 12:06:57 -246.219087 3.497573 BFGS: 249 12:06:57 -246.291229 3.538105 BFGS: 250 12:06:57 -246.363277 3.576261 BFGS: 251 12:06:57 -246.435248 3.612898 BFGS: 252 12:06:57 -246.507183 3.647098 BFGS: 253 12:06:57 -246.579060 3.678672 BFGS: 254 12:06:57 -246.650878 3.708807 BFGS: 255 12:06:57 -246.722643 3.738068 BFGS: 256 12:06:57 -246.794407 3.764992 BFGS: 257 12:06:57 -246.866182 3.790832 BFGS: 258 12:06:57 -246.937970 3.814319 BFGS: 259 12:06:57 -247.009784 3.836740 BFGS: 260 12:06:57 -247.081506 3.857349 BFGS: 261 12:06:57 -247.153295 3.876561 BFGS: 262 12:06:58 -247.225126 3.893845 BFGS: 263 12:06:58 -247.297141 3.910601 BFGS: 264 12:06:58 -247.369172 3.925692 BFGS: 265 12:06:58 -247.441247 3.939321 BFGS: 266 12:06:58 -247.513300 3.951360 BFGS: 267 12:06:58 -247.585384 3.963372 BFGS: 268 12:06:58 -247.657546 4.030793 BFGS: 269 12:06:58 -247.729783 4.098703 BFGS: 270 12:06:58 -247.801926 4.167553 BFGS: 271 12:06:58 -247.874145 4.233374 BFGS: 272 12:06:58 -247.946514 4.301211 BFGS: 273 12:06:58 -248.019505 4.330766 BFGS: 274 12:06:58 -248.092566 4.378401 BFGS: 275 12:06:58 -248.166581 4.427044 BFGS: 276 12:06:58 -248.241421 4.475738 BFGS: 277 12:06:58 -248.317530 4.519142 BFGS: 278 12:06:58 -248.394958 4.558904 BFGS: 279 12:06:58 -248.474290 4.594433 BFGS: 280 12:06:58 -248.555878 4.624413 BFGS: 281 12:06:58 -248.639406 4.650660 BFGS: 282 12:06:58 -248.725030 4.673744 BFGS: 283 12:06:58 -248.812873 4.693539 BFGS: 284 12:06:58 -248.903194 4.710495 BFGS: 285 12:06:59 -248.996156 4.724094 BFGS: 286 12:06:59 -249.091918 4.735990 BFGS: 287 12:06:59 -249.191216 4.735229 BFGS: 288 12:06:59 -249.293621 4.742782 BFGS: 289 12:06:59 -249.399465 4.760163 BFGS: 290 12:06:59 -249.508764 4.750964 BFGS: 291 12:06:59 -249.621322 4.751201 BFGS: 292 12:06:59 -249.737415 4.756070 BFGS: 293 12:06:59 -249.857341 4.752944 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2.552809 BFGS: 1292 12:08:43 -577.344236 2.568517 BFGS: 1293 12:08:44 -577.347576 2.584390 BFGS: 1294 12:08:44 -577.350900 2.600527 BFGS: 1295 12:08:44 -577.354230 2.616766 BFGS: 1296 12:08:44 -577.357635 2.634030 BFGS: 1297 12:08:44 -577.361195 2.652054 BFGS: 1298 12:08:44 -577.365037 2.672054 BFGS: 1299 12:08:44 -577.369408 2.694027 BFGS: 1300 12:08:44 -577.374786 2.719396 BFGS: 1301 12:08:44 -577.382353 2.751548 BFGS: 1302 12:08:44 -577.396799 2.806251 BFGS: 1303 12:08:44 -577.414997 2.842192 BFGS: 1304 12:08:44 -577.424851 2.835743 BFGS: 1305 12:08:44 -577.432885 2.815786 BFGS: 1306 12:08:45 -577.440463 2.787949 BFGS: 1307 12:08:45 -577.447912 2.756791 BFGS: 1308 12:08:45 -577.455385 2.715031 BFGS: 1309 12:08:45 -577.462912 2.666056 BFGS: 1310 12:08:45 -577.470589 2.608526 BFGS: 1311 12:08:45 -577.478508 2.540084 BFGS: 1312 12:08:45 -577.486881 2.456421 BFGS: 1313 12:08:45 -577.496143 2.348176 BFGS: 1314 12:08:45 -577.507504 2.186524 BFGS: 1315 12:08:45 -577.521681 1.939321 BFGS: 1316 12:08:45 -577.537048 2.020299 BFGS: 1317 12:08:45 -577.546524 2.085503 BFGS: 1318 12:08:45 -577.555176 2.113687 BFGS: 1319 12:08:46 -577.563561 2.122984 BFGS: 1320 12:08:46 -577.571827 2.120379 BFGS: 1321 12:08:46 -577.580026 2.108042 BFGS: 1322 12:08:46 -577.588171 2.088164 BFGS: 1323 12:08:46 -577.596258 2.060839 BFGS: 1324 12:08:46 -577.604277 2.026960 BFGS: 1325 12:08:46 -577.612213 1.986287 BFGS: 1326 12:08:46 -577.620049 1.939120 BFGS: 1327 12:08:46 -577.627768 1.885067 BFGS: 1328 12:08:46 -577.635348 1.824061 BFGS: 1329 12:08:46 -577.642772 1.755555 BFGS: 1330 12:08:46 -577.650013 1.679165 BFGS: 1331 12:08:47 -577.657043 1.594329 BFGS: 1332 12:08:47 -577.663834 1.499732 BFGS: 1333 12:08:47 -577.670346 1.394524 BFGS: 1334 12:08:47 -577.676538 1.280072 BFGS: 1335 12:08:47 -577.682357 1.220355 BFGS: 1336 12:08:47 -577.687741 1.150295 BFGS: 1337 12:08:47 -577.692597 1.066192 BFGS: 1338 12:08:47 -577.696824 0.959770 BFGS: 1339 12:08:47 -577.700199 0.823883 BFGS: 1340 12:08:47 -577.701639 0.713019 BFGS: 1341 12:08:47 -577.703234 0.664687 BFGS: 1342 12:08:47 -577.704603 0.692762 BFGS: 1343 12:08:47 -577.705432 0.697820 BFGS: 1344 12:08:48 -577.705779 0.690039 BFGS: 1345 12:08:48 -577.705838 0.678305 BFGS: 1346 12:08:48 -577.705950 0.655676 BFGS: 1347 12:08:48 -577.706025 0.647910 BFGS: 1348 12:08:48 -577.706122 0.631694 BFGS: 1349 12:08:48 -577.706157 0.624451 BFGS: 1350 12:08:48 -577.706204 0.598425 BFGS: 1351 12:08:48 -577.706233 0.603208 BFGS: 1352 12:08:48 -577.706295 0.629852 BFGS: 1353 12:08:48 -577.706332 0.638751 BFGS: 1354 12:08:48 -577.706378 0.649657 BFGS: 1355 12:08:48 -577.706406 0.653337 BFGS: 1356 12:08:48 -577.706447 0.660187 BFGS: 1357 12:08:49 -577.706473 0.662239 BFGS: 1358 12:08:49 -577.706497 0.663262 BFGS: 1359 12:08:49 -577.706518 0.664898 BFGS: 1360 12:08:49 -577.706552 0.690872 BFGS: 1361 12:08:49 -577.706606 0.723838 BFGS: 1362 12:08:49 -577.706714 0.771237 BFGS: 1363 12:08:49 -577.706923 0.829178 BFGS: 1364 12:08:49 -577.707373 0.900811 BFGS: 1365 12:08:49 -577.708326 0.970119 BFGS: 1366 12:08:49 -577.710282 1.003298 BFGS: 1367 12:08:49 -577.713583 0.910521 BFGS: 1368 12:08:49 -577.717550 0.614019 BFGS: 1369 12:08:49 -577.720136 0.362153 BFGS: 1370 12:08:50 -577.721017 0.157757 BFGS: 1371 12:08:50 -577.721294 0.076334 BFGS: 1372 12:08:50 -577.721426 0.055585 BFGS: 1373 12:08:50 -577.721484 0.040782 BFGS: 1374 12:08:50 -577.721502 0.021405 BFGS: 1375 12:08:50 -577.721506 0.012389 BFGS: 1376 12:08:50 -577.721508 0.007263 BFGS: 1377 12:08:50 -577.721508 0.004272 BFGS: 1378 12:08:50 -577.721508 0.002278 BFGS: 1379 12:08:50 -577.721508 0.000795 BFGS: 1380 12:08:50 -577.721508 0.000528 BFGS: 1381 12:08:50 -577.721508 0.000377 BFGS: 1382 12:08:50 -577.721508 0.000181 BFGS: 1383 12:08:51 -577.721508 0.000069 BFGS: 1384 12:08:51 -577.721508 0.000034 BFGS: 1385 12:08:51 -577.721508 0.000017 BFGS: 1386 12:08:51 -577.721508 0.000007 BFGS: 1387 12:08:51 -577.721508 0.000004 BFGS: 1388 12:08:51 -577.721508 0.000002 BFGS: 1389 12:08:51 -577.721508 0.000001 BFGS: 1390 12:08:51 -577.721508 0.000001 BFGS: 1391 12:08:51 -577.721508 0.000000 BFGS: 1392 12:08:51 -577.721508 0.000000 BFGS: 1393 12:08:51 -577.721508 0.000000 BFGS: 1394 12:08:51 -577.721508 0.000000 BFGS: 1395 12:08:51 -577.721508 0.000000 BFGS: 1396 12:08:52 -577.721508 0.000000 BFGS: 1397 12:08:52 -577.721508 0.000000 BFGS: 1398 12:08:52 -577.721508 0.000000 BFGS: 1399 12:08:52 -577.721508 0.000000 Minimization converged after 1399 steps. Maximum force component: 4.0184427207751346e-09 eV/Angstrom Maximum stress component: 1.4797350408547505e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.80621151e-30 7.36367649e-30 3.46449648e-02] [0.00000000e+00 5.54441524e-29 9.82753961e-01] [3.49013897e-29 1.17818824e-28 8.19029077e-01] [1.38610381e-28 2.77220762e-28 7.80097427e-01] [6.28413213e-30 1.38610381e-28 6.60176498e-01] [0.00000000e+00 8.66314881e-29 5.56409916e-01] [0.00000000e+00 3.46525953e-29 5.04528745e-01] [3.97260873e-29 5.54441524e-29 3.28387202e-01] [0.00000000e+00 2.25241869e-29 1.90297731e-01] [0.00000000e+00 3.11873357e-29 1.12467229e-01] [3.33333333e-01 6.66666667e-01 8.65264743e-02] [3.33333333e-01 6.66666667e-01 8.70430205e-03] [3.33333333e-01 6.66666667e-01 8.44976499e-01] [3.33333333e-01 6.66666667e-01 6.97318485e-01] [3.33333333e-01 6.66666667e-01 6.08291295e-01] [3.33333333e-01 6.66666667e-01 1.64348758e-01] [3.33333333e-01 6.66666667e-01 5.30469274e-01] [3.33333333e-01 6.66666667e-01 4.52604172e-01] [6.66666667e-01 3.33333333e-01 8.70962696e-01] [6.66666667e-01 3.33333333e-01 6.05857195e-02] [6.66666667e-01 3.33333333e-01 1.38407984e-01] [6.66666667e-01 3.33333333e-01 2.91199333e-01] [6.66666667e-01 3.33333333e-01 4.78587494e-01] [6.66666667e-01 3.33333333e-01 5.82350767e-01] [6.66666667e-01 3.33333333e-01 6.34231943e-01] [6.66666667e-01 3.33333333e-01 7.69087354e-01] [0.00000000e+00 0.00000000e+00 3.03387098e-01] [4.20473711e-29 9.00967477e-29 8.05021339e-01] [0.00000000e+00 3.11873357e-29 1.76411484e-01] [9.05610044e-29 1.87124014e-28 4.90650084e-01] [0.00000000e+00 2.51231316e-29 9.85886824e-02] [0.00000000e+00 1.73262976e-29 5.42531373e-01] [7.46383321e-31 1.45540900e-28 6.85131374e-01] [0.00000000e+00 8.31662286e-29 9.68655826e-01] [8.13565720e-32 5.41446801e-30 2.07664210e-02] [0.00000000e+00 4.85136334e-29 6.46294050e-01] [3.33333333e-01 6.66666667e-01 8.31097322e-01] [3.33333333e-01 6.66666667e-01 9.94825329e-01] [3.33333333e-01 6.66666667e-01 6.72331094e-01] [3.33333333e-01 6.66666667e-01 5.94412864e-01] [3.33333333e-01 6.66666667e-01 7.92170219e-01] [3.33333333e-01 6.66666667e-01 5.16590843e-01] [3.33333333e-01 6.66666667e-01 3.16199327e-01] [3.33333333e-01 6.66666667e-01 1.50470193e-01] [3.33333333e-01 6.66666667e-01 7.26479275e-02] [6.66666667e-01 3.33333333e-01 2.02565994e-01] [6.66666667e-01 3.33333333e-01 6.20353394e-01] [6.66666667e-01 3.33333333e-01 4.67071727e-02] [6.66666667e-01 3.33333333e-01 5.68472127e-01] [6.66666667e-01 3.33333333e-01 8.57048279e-01] [6.66666667e-01 3.33333333e-01 1.24529437e-01] [6.66666667e-01 3.33333333e-01 4.64700988e-01]] cellpar = Cell([[2.1029261566500437, 7.81289683212972e-18, 4.9180616601350875e-15], [-1.0514630783250218, 1.8211874739416591, -9.113453380175901e-16], [4.711944328488997e-14, -1.0024651618011384e-13, 152.29274973260888]]) forces = [[ 3.77436298e-25 -8.02994927e-25 1.21989581e-09] [-1.20705959e-24 2.56801672e-24 -3.90128598e-09] [ 5.91869415e-25 -1.25919770e-24 1.91294525e-09] [-7.76892372e-26 1.65283688e-25 -2.51096081e-10] [-7.24206094e-25 1.54075252e-24 -2.34069003e-09] [-2.55009267e-25 5.42531678e-25 -8.24204613e-10] [ 1.34398798e-25 -2.85933160e-25 4.34384643e-10] [ 3.56995083e-26 -7.59506287e-26 1.15382863e-10] [ 6.15131536e-26 -1.30869105e-25 1.98814049e-10] [-5.92089623e-26 1.25966942e-25 -1.91366770e-10] [-2.93636071e-25 6.24710121e-25 -9.49048663e-10] [ 1.08395265e-25 -2.30599538e-25 3.50311134e-10] [-2.33949716e-25 4.97705205e-25 -7.56081740e-10] [ 1.04601399e-24 -2.22539330e-24 3.38077848e-09] [ 7.02800357e-26 -1.49498306e-25 2.27091924e-10] [-1.88801330e-25 4.01674431e-25 -6.10216754e-10] [-7.04029777e-28 1.49782186e-27 -2.27546472e-12] [-5.99355424e-25 1.27512740e-24 -1.93715119e-09] [-1.15716505e-25 2.46186620e-25 -3.74002397e-10] [ 2.92467629e-25 -6.22226617e-25 9.45275766e-10] [-5.81489924e-25 1.23711888e-24 -1.87940931e-09] [ 1.92572036e-25 -4.09696601e-25 6.22403892e-10] [ 3.50410688e-26 -7.45498000e-26 1.13254749e-10] [-3.58288410e-25 7.62280159e-25 -1.15806593e-09] [-3.37652516e-25 7.18355015e-25 -1.09131234e-09] [ 2.82479150e-25 -6.00973797e-25 9.12988855e-10] [ 2.76806510e-26 -5.88905267e-26 8.94654556e-11] [ 7.70727245e-25 -1.63971794e-24 2.49102784e-09] [ 6.68661328e-26 -1.42257556e-25 2.16115186e-10] [-3.75587980e-26 7.99062635e-26 -1.21392195e-10] [ 2.10139908e-26 -4.47072212e-26 6.79184266e-11] [ 1.35540552e-25 -2.88362238e-25 4.38074857e-10] [-1.24330835e-24 2.64513500e-24 -4.01844272e-09] [ 1.16425576e-24 -2.47695161e-24 3.76294145e-09] [-2.03629893e-25 4.33211007e-25 -6.58114926e-10] [ 8.28548203e-25 -1.76273455e-24 2.67791543e-09] [-6.05850336e-25 1.28895647e-24 -1.95817171e-09] [-3.68687639e-25 7.84386881e-25 -1.19162680e-09] [ 5.35039232e-25 -1.13829924e-24 1.72929007e-09] [ 5.24104641e-26 -1.11480830e-25 1.69336442e-10] [-4.86001458e-25 1.03397588e-24 -1.57080967e-09] [ 1.42620091e-26 -3.03423943e-26 4.60956335e-11] [-2.55952226e-25 5.44537822e-25 -8.27252311e-10] [ 2.61713518e-25 -5.56790252e-25 8.45865988e-10] [-9.33646842e-26 1.98627588e-25 -3.01745729e-10] [ 2.90136573e-25 -6.17264946e-25 9.37738083e-10] [-6.71558165e-26 1.42873858e-25 -2.17051460e-10] [ 1.68505157e-25 -3.58494365e-25 5.44618354e-10] [ 3.96914495e-25 -8.44434750e-25 1.28285047e-09] [-1.25885375e-25 2.67798548e-25 -4.06811579e-10] [ 1.83567187e-25 -3.90538802e-25 5.93299701e-10] [ 3.74860439e-25 -7.97492472e-25 1.21151330e-09]] stress = [ 1.06540292e-11 1.06540292e-11 -1.47973504e-11 2.13534780e-26 2.82521450e-26 3.55673980e-29] energy per atom = -11.110029008520126 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0