element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_6a6b6c_6a6b6c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 5 Parameter values for parameter set 0: ['3.7984', '14.705639', '0.20833211', '0.43055734', '0.59725778', '0.76392027', '0.93052974', '0.041666268', '1.5595316e-06', '0.88888891', '0.72222647', '0.55556581', '0.38889474', '0.16666535', '0.87500018', '0.65277773', '0.54164212', '0.37499716', '0.26386085', '0.097226068', '0.83332903', '0.61111505', '0.49999262', '0.33333081', '0.22221455', '0.055558585', '0.31947177', '0.98613892', '0.8194451', '0.70830576', '0.48610997', '0.15277845', '0.11111433', '0.2777811', '0.44444289', '0.66665871', '0.77778511', '0.9444468'] Parameter values for parameter set 1: ['3.7988', '14.7013', '0.20833096', '0.37499795', '0.5416686', '0.70833332', '0.93053573', '0.041667447', '0', '0.88889025', '0.66666544', '0.49999985', '0.33333093', '0.16666765', '0.87500039', '0.7638674', '0.59722712', '0.43055605', '0.26388781', '0.097226837', '0.83333046', '0.72221431', '0.55555874', '0.38888985', '0.22222074', '0.05555931', '0.3194409', '0.98613582', '0.81947411', '0.65277972', '0.48610886', '0.15277843', '0.11111539', '0.27778151', '0.44444581', '0.61111441', '0.77778245', '0.94444539'] Parameter values for parameter set 2: ['3.7984', '14.705613', '0.20833261', '0.37503229', '0.54169913', '0.70833348', '0.93053094', '0.041666606', '1.7498963e-06', '0.88889053', '0.66666473', '0.50000037', '0.33333087', '0.16666617', '0.87499986', '0.76386304', '0.59722156', '0.48608508', '0.26388973', '0.097226579', '0.83333226', '0.72221308', '0.5555572', '0.44444319', '0.22221933', '0.055559804', '0.31941608', '0.98613994', '0.81947799', '0.65277927', '0.43056857', '0.15277906', '0.1111158', '0.27777448', '0.38889592', '0.61111202', '0.77778344', '0.94444724'] Parameter values for parameter set 3: ['3.7984', '14.705297', '0.20833117', '0.37500177', '0.59719722', '0.70833223', '0.93053297', '0.041666328', '0', '0.88888984', '0.66666582', '0.55555128', '0.33332889', '0.16666725', '0.87499972', '0.76386579', '0.54166733', '0.43054656', '0.26388844', '0.097225856', '0.8333307', '0.72221326', '0.49999848', '0.38889008', '0.22222007', '0.055559871', '0.31944254', '0.98613703', '0.8194758', '0.65280766', '0.48614058', '0.15277783', '0.11111589', '0.27777988', '0.44445016', '0.61111253', '0.77778216', '0.94444621'] Parameter values for parameter set 4: ['3.7984', '14.705376', '0.20833218', '0.37497683', '0.48611127', '0.70833399', '0.93053306', '0.041666883', '1.362407e-06', '0.88889004', '0.66666414', '0.44444411', '0.33332514', '0.16666712', '0.87500012', '0.76386554', '0.5972521', '0.43059965', '0.2638894', '0.09722644', '0.83333163', '0.72221347', '0.55555692', '0.38889643', '0.22221989', '0.055560063', '0.31944362', '0.98613787', '0.81947639', '0.65277854', '0.54164457', '0.15277872', '0.11111562', '0.27777867', '0.4999932', '0.61111545', '0.77778306', '0.94444651'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833211] [0. 0. 0.43055734] [0. 0. 0.59725778] [0. 0. 0.76392027] [0. 0. 0.93052974] [0. 0. 0.04166627] [0.33333333 0.66666667 0.87500018] [0.33333333 0.66666667 0.65277773] [0.33333333 0.66666667 0.54164212] [0.33333333 0.66666667 0.37499716] [0.33333333 0.66666667 0.26386085] [0.33333333 0.66666667 0.09722607] [0.66666667 0.33333333 0.31947177] [0.66666667 0.33333333 0.98613892] [0.66666667 0.33333333 0.8194451 ] [0.66666667 0.33333333 0.70830576] [0.66666667 0.33333333 0.48610997] [0.66666667 0.33333333 0.15277845] [0. 0. 0. ] [0. 0. 0.88888891] [0. 0. 0.72222647] [0. 0. 0.55556581] [0. 0. 0.38889474] [0. 0. 0.16666535] [0.33333333 0.66666667 0.83332903] [0.33333333 0.66666667 0.61111505] [0.33333333 0.66666667 0.49999262] [0.33333333 0.66666667 0.33333081] [0.33333333 0.66666667 0.22221455] [0.33333333 0.66666667 0.05555859] [0.66666667 0.33333333 0.11111433] [0.66666667 0.33333333 0.2777811 ] [0.66666667 0.33333333 0.44444289] [0.66666667 0.33333333 0.66665871] [0.66666667 0.33333333 0.77778511] [0.66666667 0.33333333 0.9444468 ]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8579]] ========================================= Step Time Energy fmax BFGS: 0 11:46:57 -110.816192 0.204077 BFGS: 1 11:46:57 -110.817995 0.199320 BFGS: 2 11:46:57 -110.840289 0.180568 BFGS: 3 11:46:57 -110.854394 0.206093 BFGS: 4 11:46:57 -110.865750 0.215910 BFGS: 5 11:46:57 -110.874839 0.159903 BFGS: 6 11:46:57 -110.878447 0.075480 BFGS: 7 11:46:57 -110.879297 0.041695 BFGS: 8 11:46:57 -110.879667 0.029457 BFGS: 9 11:46:58 -110.879862 0.026367 BFGS: 10 11:46:58 -110.880020 0.022157 BFGS: 11 11:46:58 -110.880087 0.015304 BFGS: 12 11:46:58 -110.880111 0.009507 BFGS: 13 11:46:58 -110.880121 0.006831 BFGS: 14 11:46:58 -110.880126 0.004011 BFGS: 15 11:46:58 -110.880130 0.005113 BFGS: 16 11:46:58 -110.880133 0.005116 BFGS: 17 11:46:58 -110.880135 0.003384 BFGS: 18 11:46:58 -110.880136 0.001557 BFGS: 19 11:46:58 -110.880137 0.001538 BFGS: 20 11:46:58 -110.880137 0.001523 BFGS: 21 11:46:58 -110.880137 0.001696 BFGS: 22 11:46:58 -110.880138 0.001700 BFGS: 23 11:46:58 -110.880138 0.001594 BFGS: 24 11:46:58 -110.880138 0.001474 BFGS: 25 11:46:59 -110.880139 0.001342 BFGS: 26 11:46:59 -110.880139 0.001284 BFGS: 27 11:46:59 -110.880140 0.002146 BFGS: 28 11:46:59 -110.880141 0.002886 BFGS: 29 11:46:59 -110.880142 0.002804 BFGS: 30 11:46:59 -110.880143 0.001878 BFGS: 31 11:46:59 -110.880143 0.001825 BFGS: 32 11:46:59 -110.880144 0.001914 BFGS: 33 11:46:59 -110.880145 0.002271 BFGS: 34 11:46:59 -110.880146 0.002207 BFGS: 35 11:46:59 -110.880147 0.001612 BFGS: 36 11:46:59 -110.880147 0.001199 BFGS: 37 11:46:59 -110.880148 0.001156 BFGS: 38 11:46:59 -110.880148 0.001219 BFGS: 39 11:46:59 -110.880148 0.001153 BFGS: 40 11:46:59 -110.880148 0.001281 BFGS: 41 11:47:00 -110.880149 0.000884 BFGS: 42 11:47:00 -110.880149 0.000423 BFGS: 43 11:47:00 -110.880149 0.000350 BFGS: 44 11:47:00 -110.880149 0.000251 BFGS: 45 11:47:00 -110.880149 0.000265 BFGS: 46 11:47:00 -110.880149 0.000256 BFGS: 47 11:47:00 -110.880149 0.000210 BFGS: 48 11:47:00 -110.880149 0.000182 BFGS: 49 11:47:00 -110.880149 0.000197 BFGS: 50 11:47:00 -110.880149 0.000202 BFGS: 51 11:47:00 -110.880149 0.000176 BFGS: 52 11:47:00 -110.880149 0.000125 BFGS: 53 11:47:00 -110.880149 0.000073 BFGS: 54 11:47:00 -110.880149 0.000032 BFGS: 55 11:47:00 -110.880149 0.000012 BFGS: 56 11:47:00 -110.880149 0.000008 BFGS: 57 11:47:00 -110.880149 0.000005 BFGS: 58 11:47:00 -110.880149 0.000005 BFGS: 59 11:47:00 -110.880149 0.000008 BFGS: 60 11:47:00 -110.880149 0.000011 BFGS: 61 11:47:00 -110.880149 0.000013 BFGS: 62 11:47:00 -110.880149 0.000012 BFGS: 63 11:47:00 -110.880149 0.000007 BFGS: 64 11:47:00 -110.880149 0.000004 BFGS: 65 11:47:00 -110.880149 0.000003 BFGS: 66 11:47:00 -110.880149 0.000002 BFGS: 67 11:47:00 -110.880149 0.000001 BFGS: 68 11:47:00 -110.880149 0.000001 BFGS: 69 11:47:00 -110.880149 0.000001 BFGS: 70 11:47:00 -110.880149 0.000001 BFGS: 71 11:47:01 -110.880149 0.000001 BFGS: 72 11:47:01 -110.880149 0.000001 BFGS: 73 11:47:01 -110.880149 0.000001 BFGS: 74 11:47:01 -110.880149 0.000001 BFGS: 75 11:47:01 -110.880149 0.000001 BFGS: 76 11:47:01 -110.880149 0.000001 BFGS: 77 11:47:01 -110.880149 0.000001 BFGS: 78 11:47:01 -110.880149 0.000001 BFGS: 79 11:47:01 -110.880149 0.000001 BFGS: 80 11:47:01 -110.880149 0.000001 BFGS: 81 11:47:01 -110.880149 0.000001 BFGS: 82 11:47:01 -110.880149 0.000001 BFGS: 83 11:47:01 -110.880149 0.000001 BFGS: 84 11:47:01 -110.880149 0.000001 BFGS: 85 11:47:01 -110.880149 0.000001 BFGS: 86 11:47:01 -110.880149 0.000001 BFGS: 87 11:47:01 -110.880149 0.000001 BFGS: 88 11:47:01 -110.880149 0.000001 BFGS: 89 11:47:01 -110.880149 0.000001 BFGS: 90 11:47:01 -110.880149 0.000001 BFGS: 91 11:47:01 -110.880149 0.000001 BFGS: 92 11:47:01 -110.880149 0.000001 BFGS: 93 11:47:01 -110.880149 0.000001 BFGS: 94 11:47:01 -110.880149 0.000001 BFGS: 95 11:47:01 -110.880149 0.000001 BFGS: 96 11:47:01 -110.880149 0.000001 BFGS: 97 11:47:01 -110.880149 0.000000 BFGS: 98 11:47:01 -110.880149 0.000000 BFGS: 99 11:47:01 -110.880149 0.000000 BFGS: 100 11:47:01 -110.880149 0.000000 BFGS: 101 11:47:01 -110.880149 0.000000 BFGS: 102 11:47:01 -110.880149 0.000000 BFGS: 103 11:47:01 -110.880149 0.000000 BFGS: 104 11:47:01 -110.880149 0.000000 BFGS: 105 11:47:01 -110.880149 0.000000 BFGS: 106 11:47:01 -110.880149 0.000000 BFGS: 107 11:47:01 -110.880149 0.000000 BFGS: 108 11:47:01 -110.880149 0.000000 BFGS: 109 11:47:01 -110.880149 0.000000 BFGS: 110 11:47:01 -110.880149 0.000000 BFGS: 111 11:47:01 -110.880149 0.000000 BFGS: 112 11:47:01 -110.880149 0.000000 BFGS: 113 11:47:01 -110.880149 0.000000 BFGS: 114 11:47:01 -110.880149 0.000000 BFGS: 115 11:47:01 -110.880149 0.000000 BFGS: 116 11:47:01 -110.880149 0.000000 BFGS: 117 11:47:01 -110.880149 0.000000 BFGS: 118 11:47:01 -110.880149 0.000000 BFGS: 119 11:47:01 -110.880149 0.000000 BFGS: 120 11:47:01 -110.880149 0.000000 BFGS: 121 11:47:01 -110.880149 0.000000 BFGS: 122 11:47:01 -110.880149 0.000000 BFGS: 123 11:47:01 -110.880149 0.000000 BFGS: 124 11:47:01 -110.880149 0.000000 BFGS: 125 11:47:01 -110.880149 0.000000 BFGS: 126 11:47:01 -110.880149 0.000000 BFGS: 127 11:47:01 -110.880149 0.000000 BFGS: 128 11:47:01 -110.880149 0.000000 BFGS: 129 11:47:02 -110.880149 0.000000 BFGS: 130 11:47:02 -110.880149 0.000000 BFGS: 131 11:47:02 -110.880149 0.000000 BFGS: 132 11:47:02 -110.880149 0.000000 BFGS: 133 11:47:02 -110.880149 0.000000 BFGS: 134 11:47:02 -110.880149 0.000000 BFGS: 135 11:47:02 -110.880149 0.000000 BFGS: 136 11:47:02 -110.880149 0.000000 BFGS: 137 11:47:02 -110.880149 0.000000 BFGS: 138 11:47:02 -110.880149 0.000000 BFGS: 139 11:47:02 -110.880149 0.000000 BFGS: 140 11:47:02 -110.880149 0.000000 BFGS: 141 11:47:02 -110.880149 0.000000 BFGS: 142 11:47:02 -110.880149 0.000000 BFGS: 143 11:47:02 -110.880149 0.000000 BFGS: 144 11:47:02 -110.880149 0.000000 BFGS: 145 11:47:02 -110.880149 0.000000 BFGS: 146 11:47:02 -110.880149 0.000000 BFGS: 147 11:47:02 -110.880149 0.000000 BFGS: 148 11:47:02 -110.880149 0.000000 BFGS: 149 11:47:02 -110.880149 0.000000 BFGS: 150 11:47:02 -110.880149 0.000000 BFGS: 151 11:47:02 -110.880149 0.000000 BFGS: 152 11:47:02 -110.880149 0.000000 BFGS: 153 11:47:02 -110.880149 0.000000 BFGS: 154 11:47:02 -110.880149 0.000000 BFGS: 155 11:47:02 -110.880149 0.000000 BFGS: 156 11:47:02 -110.880149 0.000000 BFGS: 157 11:47:02 -110.880149 0.000000 BFGS: 158 11:47:02 -110.880149 0.000000 BFGS: 159 11:47:02 -110.880149 0.000000 BFGS: 160 11:47:02 -110.880149 0.000000 BFGS: 161 11:47:02 -110.880149 0.000000 BFGS: 162 11:47:02 -110.880149 0.000000 BFGS: 163 11:47:02 -110.880149 0.000000 BFGS: 164 11:47:02 -110.880149 0.000000 BFGS: 165 11:47:02 -110.880149 0.000000 BFGS: 166 11:47:02 -110.880149 0.000000 BFGS: 167 11:47:02 -110.880149 0.000000 BFGS: 168 11:47:02 -110.880149 0.000000 BFGS: 169 11:47:02 -110.880149 0.000000 BFGS: 170 11:47:02 -110.880149 0.000000 BFGS: 171 11:47:02 -110.880149 0.000000 BFGS: 172 11:47:02 -110.880149 0.000000 BFGS: 173 11:47:02 -110.880149 0.000000 BFGS: 174 11:47:02 -110.880149 0.000000 BFGS: 175 11:47:02 -110.880149 0.000000 BFGS: 176 11:47:02 -110.880149 0.000000 BFGS: 177 11:47:02 -110.880149 0.000000 BFGS: 178 11:47:02 -110.880149 0.000000 BFGS: 179 11:47:02 -110.880149 0.000000 BFGS: 180 11:47:02 -110.880149 0.000000 BFGS: 181 11:47:02 -110.880149 0.000000 BFGS: 182 11:47:03 -110.880149 0.000000 BFGS: 183 11:47:03 -110.880149 0.000000 BFGS: 184 11:47:03 -110.880149 0.000000 BFGS: 185 11:47:03 -110.880149 0.000000 BFGS: 186 11:47:03 -110.880149 0.000000 BFGS: 187 11:47:03 -110.880149 0.000000 BFGS: 188 11:47:03 -110.880149 0.000000 BFGS: 189 11:47:03 -110.880149 0.000000 BFGS: 190 11:47:03 -110.880149 0.000000 BFGS: 191 11:47:03 -110.880149 0.000000 BFGS: 192 11:47:03 -110.880149 0.000000 BFGS: 193 11:47:03 -110.880149 0.000000 BFGS: 194 11:47:03 -110.880149 0.000000 BFGS: 195 11:47:03 -110.880149 0.000000 BFGS: 196 11:47:03 -110.880149 0.000000 BFGS: 197 11:47:03 -110.880149 0.000000 BFGS: 198 11:47:03 -110.880149 0.000000 BFGS: 199 11:47:03 -110.880149 0.000000 BFGS: 200 11:47:03 -110.880149 0.000000 BFGS: 201 11:47:03 -110.880149 0.000000 BFGS: 202 11:47:03 -110.880149 0.000000 BFGS: 203 11:47:03 -110.880149 0.000000 BFGS: 204 11:47:03 -110.880149 0.000000 BFGS: 205 11:47:03 -110.880149 0.000000 BFGS: 206 11:47:03 -110.880149 0.000000 BFGS: 207 11:47:03 -110.880149 0.000000 BFGS: 208 11:47:03 -110.880149 0.000000 BFGS: 209 11:47:03 -110.880149 0.000000 BFGS: 210 11:47:03 -110.880149 0.000000 BFGS: 211 11:47:03 -110.880149 0.000000 BFGS: 212 11:47:03 -110.880149 0.000000 BFGS: 213 11:47:03 -110.880149 0.000000 BFGS: 214 11:47:03 -110.880149 0.000000 BFGS: 215 11:47:03 -110.880149 0.000000 BFGS: 216 11:47:03 -110.880149 0.000000 BFGS: 217 11:47:03 -110.880149 0.000000 BFGS: 218 11:47:03 -110.880149 0.000000 BFGS: 219 11:47:03 -110.880149 0.000000 BFGS: 220 11:47:03 -110.880149 0.000000 BFGS: 221 11:47:03 -110.880149 0.000000 BFGS: 222 11:47:03 -110.880149 0.000000 BFGS: 223 11:47:03 -110.880149 0.000000 BFGS: 224 11:47:03 -110.880149 0.000000 BFGS: 225 11:47:03 -110.880149 0.000000 BFGS: 226 11:47:03 -110.880149 0.000000 BFGS: 227 11:47:03 -110.880149 0.000000 BFGS: 228 11:47:03 -110.880149 0.000000 BFGS: 229 11:47:03 -110.880149 0.000000 BFGS: 230 11:47:03 -110.880149 0.000000 BFGS: 231 11:47:03 -110.880149 0.000000 BFGS: 232 11:47:03 -110.880149 0.000000 BFGS: 233 11:47:03 -110.880149 0.000000 BFGS: 234 11:47:03 -110.880149 0.000000 BFGS: 235 11:47:03 -110.880149 0.000000 BFGS: 236 11:47:04 -110.880149 0.000000 BFGS: 237 11:47:04 -110.880149 0.000000 BFGS: 238 11:47:04 -110.880149 0.000000 BFGS: 239 11:47:04 -110.880149 0.000000 BFGS: 240 11:47:04 -110.880149 0.000000 BFGS: 241 11:47:04 -110.880149 0.000000 BFGS: 242 11:47:04 -110.880149 0.000000 BFGS: 243 11:47:04 -110.880149 0.000000 BFGS: 244 11:47:04 -110.880149 0.000000 BFGS: 245 11:47:04 -110.880149 0.000000 BFGS: 246 11:47:04 -110.880149 0.000000 BFGS: 247 11:47:04 -110.880149 0.000000 BFGS: 248 11:47:04 -110.880149 0.000000 BFGS: 249 11:47:04 -110.880149 0.000000 BFGS: 250 11:47:04 -110.880149 0.000000 BFGS: 251 11:47:04 -110.880149 0.000000 BFGS: 252 11:47:04 -110.880149 0.000000 BFGS: 253 11:47:04 -110.880149 0.000000 BFGS: 254 11:47:04 -110.880149 0.000000 BFGS: 255 11:47:04 -110.880149 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1419 11:47:45 -110.880149 0.000000 BFGS: 1420 11:47:45 -110.880149 0.000000 BFGS: 1421 11:47:45 -110.880149 0.000000 BFGS: 1422 11:47:45 -110.880149 0.000000 BFGS: 1423 11:47:45 -110.880149 0.000000 BFGS: 1424 11:47:45 -110.880149 0.000000 BFGS: 1425 11:47:45 -110.880149 0.000000 BFGS: 1426 11:47:45 -110.880149 0.000000 BFGS: 1427 11:47:45 -110.880149 0.000000 BFGS: 1428 11:47:45 -110.880149 0.000000 BFGS: 1429 11:47:45 -110.880149 0.000000 BFGS: 1430 11:47:45 -110.880149 0.000000 BFGS: 1431 11:47:45 -110.880149 0.000000 BFGS: 1432 11:47:45 -110.880149 0.000000 BFGS: 1433 11:47:45 -110.880149 0.000000 BFGS: 1434 11:47:45 -110.880149 0.000000 BFGS: 1435 11:47:45 -110.880149 0.000000 BFGS: 1436 11:47:45 -110.880149 0.000000 BFGS: 1437 11:47:46 -110.880149 0.000000 BFGS: 1438 11:47:46 -110.880149 0.000000 BFGS: 1439 11:47:46 -110.880149 0.000000 BFGS: 1440 11:47:46 -110.880149 0.000000 BFGS: 1441 11:47:46 -110.880149 0.000000 BFGS: 1442 11:47:46 -110.880149 0.000000 BFGS: 1443 11:47:46 -110.880149 0.000000 BFGS: 1444 11:47:46 -110.880149 0.000000 BFGS: 1445 11:47:46 -110.880149 0.000000 BFGS: 1446 11:47:46 -110.880149 0.000000 BFGS: 1447 11:47:46 -110.880149 0.000000 BFGS: 1448 11:47:46 -110.880149 0.000000 BFGS: 1449 11:47:46 -110.880149 0.000000 BFGS: 1450 11:47:46 -110.880149 0.000000 BFGS: 1451 11:47:46 -110.880149 0.000000 BFGS: 1452 11:47:46 -110.880149 0.000000 BFGS: 1453 11:47:46 -110.880149 0.000000 BFGS: 1454 11:47:46 -110.880149 0.000000 BFGS: 1455 11:47:46 -110.880149 0.000000 BFGS: 1456 11:47:46 -110.880149 0.000000 BFGS: 1457 11:47:46 -110.880149 0.000000 BFGS: 1458 11:47:46 -110.880149 0.000000 BFGS: 1459 11:47:46 -110.880149 0.000000 BFGS: 1460 11:47:46 -110.880149 0.000000 BFGS: 1461 11:47:46 -110.880149 0.000000 BFGS: 1462 11:47:46 -110.880149 0.000000 BFGS: 1463 11:47:46 -110.880149 0.000000 BFGS: 1464 11:47:46 -110.880149 0.000000 BFGS: 1465 11:47:46 -110.880149 0.000000 BFGS: 1466 11:47:46 -110.880149 0.000000 BFGS: 1467 11:47:46 -110.880149 0.000000 BFGS: 1468 11:47:46 -110.880149 0.000000 BFGS: 1469 11:47:46 -110.880149 0.000000 BFGS: 1470 11:47:46 -110.880149 0.000000 BFGS: 1471 11:47:46 -110.880149 0.000000 BFGS: 1472 11:47:46 -110.880149 0.000000 BFGS: 1473 11:47:46 -110.880149 0.000000 BFGS: 1474 11:47:46 -110.880149 0.000000 BFGS: 1475 11:47:47 -110.880149 0.000000 BFGS: 1476 11:47:47 -110.880149 0.000000 BFGS: 1477 11:47:47 -110.880149 0.000000 BFGS: 1478 11:47:47 -110.880149 0.000000 BFGS: 1479 11:47:47 -110.880149 0.000000 BFGS: 1480 11:47:47 -110.880149 0.000000 BFGS: 1481 11:47:47 -110.880149 0.000000 BFGS: 1482 11:47:47 -110.880149 0.000000 BFGS: 1483 11:47:47 -110.880149 0.000000 BFGS: 1484 11:47:47 -110.880149 0.000000 BFGS: 1485 11:47:47 -110.880149 0.000000 BFGS: 1486 11:47:47 -110.880149 0.000000 BFGS: 1487 11:47:47 -110.880149 0.000000 BFGS: 1488 11:47:47 -110.880149 0.000000 BFGS: 1489 11:47:47 -110.880149 0.000000 BFGS: 1490 11:47:47 -110.880149 0.000000 BFGS: 1491 11:47:47 -110.880149 0.000000 BFGS: 1492 11:47:47 -110.880149 0.000000 BFGS: 1493 11:47:47 -110.880149 0.000000 BFGS: 1494 11:47:47 -110.880149 0.000000 BFGS: 1495 11:47:47 -110.880149 0.000000 BFGS: 1496 11:47:47 -110.880149 0.000000 BFGS: 1497 11:47:47 -110.880149 0.000000 BFGS: 1498 11:47:47 -110.880149 0.000000 BFGS: 1499 11:47:47 -110.880149 0.000000 BFGS: 1500 11:47:47 -110.880149 0.000000 BFGS: 1501 11:47:47 -110.880149 0.000000 BFGS: 1502 11:47:47 -110.880149 0.000000 BFGS: 1503 11:47:47 -110.880149 0.000000 BFGS: 1504 11:47:47 -110.880149 0.000000 BFGS: 1505 11:47:47 -110.880149 0.000000 BFGS: 1506 11:47:47 -110.880149 0.000000 BFGS: 1507 11:47:47 -110.880149 0.000000 BFGS: 1508 11:47:47 -110.880149 0.000000 BFGS: 1509 11:47:47 -110.880149 0.000000 BFGS: 1510 11:47:47 -110.880149 0.000000 BFGS: 1511 11:47:47 -110.880149 0.000000 BFGS: 1512 11:47:47 -110.880149 0.000000 BFGS: 1513 11:47:47 -110.880149 0.000000 BFGS: 1514 11:47:47 -110.880149 0.000000 BFGS: 1515 11:47:48 -110.880149 0.000000 BFGS: 1516 11:47:48 -110.880149 0.000000 BFGS: 1517 11:47:48 -110.880149 0.000000 BFGS: 1518 11:47:48 -110.880149 0.000000 BFGS: 1519 11:47:48 -110.880149 0.000000 BFGS: 1520 11:47:48 -110.880149 0.000000 BFGS: 1521 11:47:48 -110.880149 0.000000 BFGS: 1522 11:47:48 -110.880149 0.000000 BFGS: 1523 11:47:48 -110.880149 0.000000 BFGS: 1524 11:47:48 -110.880149 0.000000 BFGS: 1525 11:47:48 -110.880149 0.000000 BFGS: 1526 11:47:48 -110.880149 0.000000 BFGS: 1527 11:47:48 -110.880149 0.000000 BFGS: 1528 11:47:48 -110.880149 0.000000 BFGS: 1529 11:47:48 -110.880149 0.000000 BFGS: 1530 11:47:48 -110.880149 0.000000 Minimization converged after 1530 steps. Maximum force component: 9.924981304043525e-09 eV/Angstrom Maximum stress component: 1.83383394336856e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.13465173e-38 0.00000000e+00 2.08334124e-01] [0.00000000e+00 4.15944008e-36 4.30556346e-01] [3.62913709e-36 0.00000000e+00 5.97223012e-01] [0.00000000e+00 1.36511628e-35 7.63889678e-01] [1.32952712e-36 0.00000000e+00 9.30556345e-01] [4.69718665e-36 0.00000000e+00 4.16674569e-02] [3.33333333e-01 6.66666667e-01 8.75000790e-01] [3.33333333e-01 6.66666667e-01 6.52778568e-01] [3.33333333e-01 6.66666667e-01 5.41667457e-01] [3.33333333e-01 6.66666667e-01 3.75000791e-01] [3.33333333e-01 6.66666667e-01 2.63889680e-01] [3.33333333e-01 6.66666667e-01 9.72230127e-02] [6.66666667e-01 3.33333333e-01 3.19445236e-01] [6.66666667e-01 3.33333333e-01 9.86111901e-01] [6.66666667e-01 3.33333333e-01 8.19445234e-01] [6.66666667e-01 3.33333333e-01 7.08334123e-01] [6.66666667e-01 3.33333333e-01 4.86111902e-01] [6.66666667e-01 3.33333333e-01 1.52778568e-01] [0.00000000e+00 8.13439795e-36 7.90100507e-07] [0.00000000e+00 5.56584334e-37 8.88889679e-01] [7.68991229e-37 0.00000000e+00 7.22223012e-01] [0.00000000e+00 7.61296407e-36 5.55556346e-01] [1.16336922e-37 0.00000000e+00 3.88889680e-01] [4.97997129e-38 0.00000000e+00 1.66667457e-01] [3.33333333e-01 6.66666667e-01 8.33334123e-01] [3.33333333e-01 6.66666667e-01 6.11111901e-01] [3.33333333e-01 6.66666667e-01 5.00000791e-01] [3.33333333e-01 6.66666667e-01 3.33334124e-01] [3.33333333e-01 6.66666667e-01 2.22223013e-01] [3.33333333e-01 6.66666667e-01 5.55563459e-02] [6.66666667e-01 3.33333333e-01 1.11111902e-01] [6.66666667e-01 3.33333333e-01 2.77778569e-01] [6.66666667e-01 3.33333333e-01 4.44445235e-01] [6.66666667e-01 3.33333333e-01 6.66667456e-01] [6.66666667e-01 3.33333333e-01 7.77778567e-01] [6.66666667e-01 3.33333333e-01 9.44445234e-01]] cellpar = Cell([[3.8226184422990444, -1.5922815346032422e-18, -8.391479396799341e-32], [-1.9113092211495222, 3.3104846800058723, -1.6782958752978582e-31], [-1.2333666113388342e-30, -3.5604239778327794e-30, 56.180787997403435]]) forces = [[-5.80865301e-42 -1.67681428e-41 2.64588566e-10] [ 1.34917828e-40 3.89474360e-40 -6.14560978e-09] [-5.79784022e-41 -1.67369289e-40 2.64096035e-09] [-1.80090122e-40 -5.19875585e-40 8.20324215e-09] [-1.49209114e-40 -4.30729761e-40 6.79658870e-09] [-4.48914074e-41 -1.29590376e-40 2.04483778e-09] [-1.10989168e-40 -3.20398243e-40 5.05564110e-09] [-1.42890093e-40 -4.12488314e-40 6.50875252e-09] [ 3.94356054e-41 1.13840827e-40 -1.79632184e-09] [ 1.78689110e-40 5.15831211e-40 -8.13942499e-09] [-3.21654853e-29 2.78561274e-29 -7.31577119e-09] [ 3.94464015e-41 1.13871993e-40 -1.79681361e-09] [ 2.17888374e-40 6.28989779e-40 -9.92498130e-09] [-1.55725993e-41 -4.49542378e-41 7.09343751e-10] [-1.53094723e-40 -4.41946553e-40 6.97358117e-09] [-1.08408428e-40 -3.12948285e-40 4.93808641e-09] [ 6.95698878e-41 2.00831038e-40 -3.16896134e-09] [ 9.93392952e-41 2.86767945e-40 -4.52498051e-09] [-4.18824576e-41 -1.20904283e-40 1.90777782e-09] [-8.49861304e-41 -2.45333912e-40 3.87118293e-09] [-1.34595872e-40 -3.88544952e-40 6.13094444e-09] [ 6.22864909e-42 1.79805675e-41 -2.83719707e-10] [ 2.02954072e-40 5.85878146e-40 -9.24471245e-09] [ 1.33256345e-40 3.84678067e-40 -6.06992793e-09] [-1.24218501e-40 -3.58588051e-40 5.65824727e-09] [-1.20044860e-40 -3.46539783e-40 5.46813475e-09] [ 5.38899773e-41 1.55567019e-40 -2.45472949e-09] [ 1.35176327e-40 3.90220580e-40 -6.15738457e-09] [ 1.28141402e-40 3.69912494e-40 -5.83693838e-09] [-6.97587693e-41 -2.01376292e-40 3.17756504e-09] [ 6.15863797e-41 1.77784627e-40 -2.80530647e-09] [ 1.53909496e-40 4.44298601e-40 -7.01069470e-09] [ 1.06862209e-40 3.08484733e-40 -4.86765495e-09] [-1.41458851e-40 -4.08356672e-40 6.44355835e-09] [-1.89587017e-40 -5.47290769e-40 8.63583294e-09] [-4.64332025e-41 -1.34041157e-40 2.11506772e-09]] stress = [-1.83383394e-11 -1.83383394e-11 1.77146009e-11 6.91901186e-38 2.39681602e-38 -2.89605705e-27] energy per atom = -3.0800041305458814 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833096] [0. 0. 0.37499795] [0. 0. 0.5416686 ] [0. 0. 0.70833332] [0. 0. 0.93053573] [0. 0. 0.04166745] [0.66666667 0.33333333 0.87500039] [0.66666667 0.33333333 0.7638674 ] [0.66666667 0.33333333 0.59722712] [0.66666667 0.33333333 0.43055605] [0.66666667 0.33333333 0.26388781] [0.66666667 0.33333333 0.09722684] [0.33333333 0.66666667 0.3194409 ] [0.33333333 0.66666667 0.98613582] [0.33333333 0.66666667 0.81947411] [0.33333333 0.66666667 0.65277972] [0.33333333 0.66666667 0.48610886] [0.33333333 0.66666667 0.15277843] [0. 0. 0. ] [0. 0. 0.88889025] [0. 0. 0.66666544] [0. 0. 0.49999985] [0. 0. 0.33333093] [0. 0. 0.16666765] [0.66666667 0.33333333 0.83333046] [0.66666667 0.33333333 0.72221431] [0.66666667 0.33333333 0.55555874] [0.66666667 0.33333333 0.38888985] [0.66666667 0.33333333 0.22222074] [0.66666667 0.33333333 0.05555931] [0.33333333 0.66666667 0.11111539] [0.33333333 0.66666667 0.27778151] [0.33333333 0.66666667 0.44444581] [0.33333333 0.66666667 0.61111441] [0.33333333 0.66666667 0.77778245] [0.33333333 0.66666667 0.94444539]] spacegroup = 156 cell = [[3.7988, 0, 0], [-1.8994, 3.2898573038963, 0], [0, 0, 55.8473]] ========================================= Step Time Energy fmax BFGS: 0 11:47:51 -110.816497 0.201337 BFGS: 1 11:47:51 -110.818221 0.197512 BFGS: 2 11:47:51 -110.842702 0.163010 BFGS: 3 11:47:51 -110.859577 0.169925 BFGS: 4 11:47:51 -110.870937 0.185532 BFGS: 5 11:47:51 -110.877504 0.149198 BFGS: 6 11:47:51 -110.879246 0.088907 BFGS: 7 11:47:51 -110.879771 0.042083 BFGS: 8 11:47:51 -110.879975 0.024063 BFGS: 9 11:47:51 -110.880033 0.018111 BFGS: 10 11:47:51 -110.880086 0.019139 BFGS: 11 11:47:51 -110.880122 0.014138 BFGS: 12 11:47:51 -110.880137 0.006893 BFGS: 13 11:47:51 -110.880141 0.004471 BFGS: 14 11:47:51 -110.880142 0.002811 BFGS: 15 11:47:51 -110.880144 0.002221 BFGS: 16 11:47:51 -110.880144 0.002412 BFGS: 17 11:47:51 -110.880145 0.002104 BFGS: 18 11:47:51 -110.880145 0.001059 BFGS: 19 11:47:51 -110.880146 0.000832 BFGS: 20 11:47:51 -110.880146 0.000750 BFGS: 21 11:47:52 -110.880146 0.000787 BFGS: 22 11:47:52 -110.880146 0.000845 BFGS: 23 11:47:52 -110.880146 0.000851 BFGS: 24 11:47:52 -110.880146 0.000795 BFGS: 25 11:47:52 -110.880146 0.000709 BFGS: 26 11:47:52 -110.880146 0.000625 BFGS: 27 11:47:52 -110.880146 0.000862 BFGS: 28 11:47:52 -110.880147 0.001329 BFGS: 29 11:47:52 -110.880147 0.001577 BFGS: 30 11:47:52 -110.880147 0.001342 BFGS: 31 11:47:52 -110.880147 0.001071 BFGS: 32 11:47:52 -110.880147 0.001108 BFGS: 33 11:47:52 -110.880148 0.001048 BFGS: 34 11:47:52 -110.880148 0.001092 BFGS: 35 11:47:52 -110.880148 0.000978 BFGS: 36 11:47:52 -110.880148 0.000927 BFGS: 37 11:47:52 -110.880148 0.000634 BFGS: 38 11:47:52 -110.880149 0.000537 BFGS: 39 11:47:52 -110.880149 0.000438 BFGS: 40 11:47:52 -110.880149 0.000443 BFGS: 41 11:47:52 -110.880149 0.000371 BFGS: 42 11:47:52 -110.880149 0.000223 BFGS: 43 11:47:52 -110.880149 0.000129 BFGS: 44 11:47:52 -110.880149 0.000069 BFGS: 45 11:47:52 -110.880149 0.000055 BFGS: 46 11:47:52 -110.880149 0.000051 BFGS: 47 11:47:52 -110.880149 0.000066 BFGS: 48 11:47:52 -110.880149 0.000080 BFGS: 49 11:47:52 -110.880149 0.000075 BFGS: 50 11:47:52 -110.880149 0.000049 BFGS: 51 11:47:52 -110.880149 0.000034 BFGS: 52 11:47:52 -110.880149 0.000034 BFGS: 53 11:47:52 -110.880149 0.000026 BFGS: 54 11:47:52 -110.880149 0.000019 BFGS: 55 11:47:52 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1225 11:48:20 -110.880149 0.000000 BFGS: 1226 11:48:20 -110.880149 0.000000 BFGS: 1227 11:48:20 -110.880149 0.000000 BFGS: 1228 11:48:20 -110.880149 0.000000 BFGS: 1229 11:48:20 -110.880149 0.000000 BFGS: 1230 11:48:20 -110.880149 0.000000 BFGS: 1231 11:48:20 -110.880149 0.000000 BFGS: 1232 11:48:20 -110.880149 0.000000 BFGS: 1233 11:48:20 -110.880149 0.000000 BFGS: 1234 11:48:20 -110.880149 0.000000 BFGS: 1235 11:48:20 -110.880149 0.000000 BFGS: 1236 11:48:20 -110.880149 0.000000 BFGS: 1237 11:48:20 -110.880149 0.000000 BFGS: 1238 11:48:20 -110.880149 0.000000 BFGS: 1239 11:48:20 -110.880149 0.000000 BFGS: 1240 11:48:20 -110.880149 0.000000 BFGS: 1241 11:48:20 -110.880149 0.000000 BFGS: 1242 11:48:20 -110.880149 0.000000 BFGS: 1243 11:48:20 -110.880149 0.000000 BFGS: 1244 11:48:20 -110.880149 0.000000 BFGS: 1245 11:48:20 -110.880149 0.000000 BFGS: 1246 11:48:20 -110.880149 0.000000 BFGS: 1247 11:48:20 -110.880149 0.000000 BFGS: 1248 11:48:20 -110.880149 0.000000 BFGS: 1249 11:48:20 -110.880149 0.000000 BFGS: 1250 11:48:20 -110.880149 0.000000 BFGS: 1251 11:48:20 -110.880149 0.000000 BFGS: 1252 11:48:20 -110.880149 0.000000 BFGS: 1253 11:48:20 -110.880149 0.000000 BFGS: 1254 11:48:20 -110.880149 0.000000 BFGS: 1255 11:48:20 -110.880149 0.000000 BFGS: 1256 11:48:20 -110.880149 0.000000 BFGS: 1257 11:48:20 -110.880149 0.000000 BFGS: 1258 11:48:21 -110.880149 0.000000 BFGS: 1259 11:48:21 -110.880149 0.000000 BFGS: 1260 11:48:21 -110.880149 0.000000 Minimization converged after 1260 steps. Maximum force component: 9.918299903599603e-09 eV/Angstrom Maximum stress component: 3.330349230192369e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[6.46390659e-38 0.00000000e+00 2.08334165e-01] [0.00000000e+00 5.60406792e-36 3.75000832e-01] [1.05696534e-36 0.00000000e+00 5.41667499e-01] [0.00000000e+00 1.24700359e-36 7.08334165e-01] [2.07141084e-36 0.00000000e+00 9.30556387e-01] [0.00000000e+00 2.46305312e-36 4.16674980e-02] [6.66666667e-01 3.33333333e-01 8.75000831e-01] [6.66666667e-01 3.33333333e-01 7.63889721e-01] [6.66666667e-01 3.33333333e-01 5.97223054e-01] [6.66666667e-01 3.33333333e-01 4.30556388e-01] [6.66666667e-01 3.33333333e-01 2.63889721e-01] [6.66666667e-01 3.33333333e-01 9.72230535e-02] [3.33333333e-01 6.66666667e-01 3.19445276e-01] [3.33333333e-01 6.66666667e-01 9.86111942e-01] [3.33333333e-01 6.66666667e-01 8.19445276e-01] [3.33333333e-01 6.66666667e-01 6.52778610e-01] [3.33333333e-01 6.66666667e-01 4.86111943e-01] [3.33333333e-01 6.66666667e-01 1.52778609e-01] [0.00000000e+00 1.35675466e-36 8.31306208e-07] [0.00000000e+00 1.44356982e-36 8.88889720e-01] [8.49621835e-38 0.00000000e+00 6.66667499e-01] [1.70041528e-36 0.00000000e+00 5.00000832e-01] [0.00000000e+00 0.00000000e+00 3.33334165e-01] [0.00000000e+00 3.00967258e-36 1.66667498e-01] [6.66666667e-01 3.33333333e-01 8.33334165e-01] [6.66666667e-01 3.33333333e-01 7.22223054e-01] [6.66666667e-01 3.33333333e-01 5.55556388e-01] [6.66666667e-01 3.33333333e-01 3.88889721e-01] [6.66666667e-01 3.33333333e-01 2.22223054e-01] [6.66666667e-01 3.33333333e-01 5.55563869e-02] [3.33333333e-01 6.66666667e-01 1.11111942e-01] [3.33333333e-01 6.66666667e-01 2.77778610e-01] [3.33333333e-01 6.66666667e-01 4.44445277e-01] [3.33333333e-01 6.66666667e-01 6.11111943e-01] [3.33333333e-01 6.66666667e-01 7.77778609e-01] [3.33333333e-01 6.66666667e-01 9.44445276e-01]] cellpar = Cell([[3.822618442228337, -3.0161550315344074e-19, 6.1020114460483335e-33], [-1.9113092211141685, 3.3104846799446386, 1.2204076421216168e-32], [8.968637410990908e-32, 2.5890227558097836e-31, 56.18078799840642]]) forces = [[ 3.13261208e-43 9.04307264e-43 1.96231163e-10] [-1.12256648e-41 -3.24057047e-41 -7.03191202e-09] [-1.58334617e-41 -4.57072694e-41 -9.91829990e-09] [-3.89587590e-42 -1.12464256e-41 -2.44043067e-09] [ 8.40851349e-42 2.42732890e-41 5.26720941e-09] [ 1.34441218e-42 3.88098389e-42 8.42158426e-10] [ 2.93662183e-42 8.47729750e-42 1.83954062e-09] [ 1.76337841e-42 5.09043530e-42 1.10460468e-09] [-3.52443669e-42 -1.01741729e-41 -2.20775600e-09] [ 2.18075394e-42 6.29529473e-42 1.36605450e-09] [ 6.90007587e-42 1.99188044e-41 4.32230317e-09] [ 7.49021462e-42 2.16223883e-41 4.69197427e-09] [-1.62502267e-42 -4.69103664e-42 -1.01793673e-09] [ 6.96013476e-42 2.00921795e-41 4.35992490e-09] [-8.04913354e-43 -2.32358484e-42 -5.04208883e-10] [-2.27515009e-42 -6.56779295e-42 -1.42518556e-09] [ 3.21654853e-29 -2.78561274e-29 -5.80276953e-09] [ 7.99723941e-42 2.30860429e-41 5.00958162e-09] [ 6.92289992e-42 1.99846918e-41 4.33660047e-09] [ 4.57667170e-42 1.32117139e-41 2.86689059e-09] [-6.90944547e-42 -1.99458521e-41 -4.32817242e-09] [-1.04844258e-41 -3.02659321e-41 -6.56758968e-09] [-4.03445884e-42 -1.16464801e-41 -2.52724094e-09] [-2.58232104e-42 -7.45451916e-42 -1.61760170e-09] [ 2.39647485e-42 6.91802738e-42 1.50118507e-09] [ 9.39663437e-43 2.71257484e-42 5.88618203e-10] [-4.88828103e-42 -1.41112526e-41 -3.06208700e-09] [-1.04611972e-41 -3.01988767e-41 -6.55303892e-09] [ 7.93900485e-43 2.29179342e-42 4.97310269e-10] [ 9.84849810e-42 2.84301667e-41 6.16923573e-09] [ 9.50707791e-42 2.74445715e-41 5.95536540e-09] [ 5.63193012e-42 1.62579827e-41 3.52791910e-09] [ 3.21654853e-29 -2.78561274e-29 -2.32213598e-09] [-5.64060958e-42 -1.62830382e-41 -3.53335603e-09] [ 4.65625548e-42 1.34414525e-41 2.91674298e-09] [ 5.58779413e-42 1.61305731e-41 3.50027170e-09]] stress = [-3.33034923e-11 -3.33034923e-11 1.95645837e-11 -5.55664800e-39 -1.92487933e-39 -7.47720447e-28] energy per atom = -3.080004130545882 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833261] [0. 0. 0.37503229] [0. 0. 0.54169913] [0. 0. 0.70833348] [0. 0. 0.93053094] [0. 0. 0.04166661] [0.33333333 0.66666667 0.87499986] [0.33333333 0.66666667 0.76386304] [0.33333333 0.66666667 0.59722156] [0.33333333 0.66666667 0.48608508] [0.33333333 0.66666667 0.26388973] [0.33333333 0.66666667 0.09722658] [0.66666667 0.33333333 0.31941608] [0.66666667 0.33333333 0.98613994] [0.66666667 0.33333333 0.81947799] [0.66666667 0.33333333 0.65277927] [0.66666667 0.33333333 0.43056857] [0.66666667 0.33333333 0.15277906] [0. 0. 0. ] [0. 0. 0.88889053] [0. 0. 0.66666473] [0. 0. 0.50000037] [0. 0. 0.33333087] [0. 0. 0.16666617] [0.33333333 0.66666667 0.83333226] [0.33333333 0.66666667 0.72221308] [0.33333333 0.66666667 0.5555572 ] [0.33333333 0.66666667 0.44444319] [0.33333333 0.66666667 0.22221933] [0.33333333 0.66666667 0.0555598 ] [0.66666667 0.33333333 0.1111158 ] [0.66666667 0.33333333 0.27777448] [0.66666667 0.33333333 0.38889592] [0.66666667 0.33333333 0.61111202] [0.66666667 0.33333333 0.77778344] [0.66666667 0.33333333 0.94444724]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8578]] ========================================= Step Time Energy fmax BFGS: 0 11:48:24 -110.816141 0.204539 BFGS: 1 11:48:24 -110.817973 0.199545 BFGS: 2 11:48:24 -110.839299 0.185404 BFGS: 3 11:48:24 -110.852668 0.238966 BFGS: 4 11:48:24 -110.864676 0.237737 BFGS: 5 11:48:24 -110.874906 0.164504 BFGS: 6 11:48:24 -110.878716 0.070418 BFGS: 7 11:48:24 -110.879379 0.044649 BFGS: 8 11:48:24 -110.879695 0.030363 BFGS: 9 11:48:24 -110.879870 0.027209 BFGS: 10 11:48:24 -110.880027 0.024305 BFGS: 11 11:48:24 -110.880097 0.015490 BFGS: 12 11:48:24 -110.880121 0.007396 BFGS: 13 11:48:24 -110.880128 0.004072 BFGS: 14 11:48:24 -110.880130 0.002544 BFGS: 15 11:48:24 -110.880132 0.002457 BFGS: 16 11:48:24 -110.880134 0.002850 BFGS: 17 11:48:24 -110.880136 0.002275 BFGS: 18 11:48:24 -110.880137 0.001382 BFGS: 19 11:48:24 -110.880137 0.001432 BFGS: 20 11:48:24 -110.880138 0.001503 BFGS: 21 11:48:24 -110.880138 0.001574 BFGS: 22 11:48:24 -110.880138 0.001628 BFGS: 23 11:48:24 -110.880139 0.001629 BFGS: 24 11:48:24 -110.880139 0.001827 BFGS: 25 11:48:24 -110.880140 0.001815 BFGS: 26 11:48:24 -110.880141 0.002089 BFGS: 27 11:48:24 -110.880141 0.002240 BFGS: 28 11:48:24 -110.880142 0.002291 BFGS: 29 11:48:24 -110.880143 0.002689 BFGS: 30 11:48:24 -110.880145 0.002354 BFGS: 31 11:48:24 -110.880146 0.001865 BFGS: 32 11:48:24 -110.880146 0.001538 BFGS: 33 11:48:24 -110.880147 0.001423 BFGS: 34 11:48:24 -110.880147 0.001503 BFGS: 35 11:48:24 -110.880148 0.001480 BFGS: 36 11:48:24 -110.880148 0.001557 BFGS: 37 11:48:24 -110.880148 0.000995 BFGS: 38 11:48:24 -110.880148 0.000903 BFGS: 39 11:48:24 -110.880148 0.000883 BFGS: 40 11:48:24 -110.880149 0.000642 BFGS: 41 11:48:24 -110.880149 0.000447 BFGS: 42 11:48:24 -110.880149 0.000271 BFGS: 43 11:48:24 -110.880149 0.000201 BFGS: 44 11:48:24 -110.880149 0.000162 BFGS: 45 11:48:24 -110.880149 0.000189 BFGS: 46 11:48:24 -110.880149 0.000244 BFGS: 47 11:48:24 -110.880149 0.000288 BFGS: 48 11:48:24 -110.880149 0.000246 BFGS: 49 11:48:24 -110.880149 0.000155 BFGS: 50 11:48:24 -110.880149 0.000087 BFGS: 51 11:48:24 -110.880149 0.000042 BFGS: 52 11:48:24 -110.880149 0.000037 BFGS: 53 11:48:24 -110.880149 0.000041 BFGS: 54 11:48:24 -110.880149 0.000050 BFGS: 55 11:48:24 -110.880149 0.000070 BFGS: 56 11:48:24 -110.880149 0.000070 BFGS: 57 11:48:24 -110.880149 0.000053 BFGS: 58 11:48:24 -110.880149 0.000051 BFGS: 59 11:48:24 -110.880149 0.000065 BFGS: 60 11:48:24 -110.880149 0.000052 BFGS: 61 11:48:24 -110.880149 0.000025 BFGS: 62 11:48:24 -110.880149 0.000010 BFGS: 63 11:48:24 -110.880149 0.000005 BFGS: 64 11:48:24 -110.880149 0.000002 BFGS: 65 11:48:24 -110.880149 0.000001 BFGS: 66 11:48:24 -110.880149 0.000000 BFGS: 67 11:48:24 -110.880149 0.000000 BFGS: 68 11:48:24 -110.880149 0.000000 BFGS: 69 11:48:24 -110.880149 0.000000 BFGS: 70 11:48:24 -110.880149 0.000000 BFGS: 71 11:48:24 -110.880149 0.000000 BFGS: 72 11:48:24 -110.880149 0.000000 BFGS: 73 11:48:24 -110.880149 0.000000 BFGS: 74 11:48:24 -110.880149 0.000000 BFGS: 75 11:48:24 -110.880149 0.000000 BFGS: 76 11:48:24 -110.880149 0.000000 BFGS: 77 11:48:24 -110.880149 0.000000 BFGS: 78 11:48:24 -110.880149 0.000000 BFGS: 79 11:48:24 -110.880149 0.000000 BFGS: 80 11:48:24 -110.880149 0.000000 BFGS: 81 11:48:24 -110.880149 0.000000 BFGS: 82 11:48:24 -110.880149 0.000000 BFGS: 83 11:48:24 -110.880149 0.000000 BFGS: 84 11:48:24 -110.880149 0.000000 BFGS: 85 11:48:24 -110.880149 0.000000 BFGS: 86 11:48:24 -110.880149 0.000000 BFGS: 87 11:48:24 -110.880149 0.000000 BFGS: 88 11:48:24 -110.880149 0.000000 BFGS: 89 11:48:24 -110.880149 0.000000 BFGS: 90 11:48:24 -110.880149 0.000000 BFGS: 91 11:48:24 -110.880149 0.000000 BFGS: 92 11:48:24 -110.880149 0.000000 BFGS: 93 11:48:24 -110.880149 0.000000 BFGS: 94 11:48:24 -110.880149 0.000000 BFGS: 95 11:48:24 -110.880149 0.000000 BFGS: 96 11:48:24 -110.880149 0.000000 BFGS: 97 11:48:24 -110.880149 0.000000 BFGS: 98 11:48:24 -110.880149 0.000000 BFGS: 99 11:48:24 -110.880149 0.000000 BFGS: 100 11:48:24 -110.880149 0.000000 BFGS: 101 11:48:24 -110.880149 0.000000 BFGS: 102 11:48:24 -110.880149 0.000000 BFGS: 103 11:48:24 -110.880149 0.000000 BFGS: 104 11:48:24 -110.880149 0.000000 BFGS: 105 11:48:24 -110.880149 0.000000 BFGS: 106 11:48:24 -110.880149 0.000000 BFGS: 107 11:48:24 -110.880149 0.000000 BFGS: 108 11:48:24 -110.880149 0.000000 BFGS: 109 11:48:24 -110.880149 0.000000 BFGS: 110 11:48:24 -110.880149 0.000000 BFGS: 111 11:48:24 -110.880149 0.000000 BFGS: 112 11:48:24 -110.880149 0.000000 BFGS: 113 11:48:24 -110.880149 0.000000 BFGS: 114 11:48:24 -110.880149 0.000000 BFGS: 115 11:48:24 -110.880149 0.000000 BFGS: 116 11:48:24 -110.880149 0.000000 BFGS: 117 11:48:24 -110.880149 0.000000 BFGS: 118 11:48:24 -110.880149 0.000000 BFGS: 119 11:48:24 -110.880149 0.000000 BFGS: 120 11:48:24 -110.880149 0.000000 BFGS: 121 11:48:24 -110.880149 0.000000 BFGS: 122 11:48:24 -110.880149 0.000000 BFGS: 123 11:48:24 -110.880149 0.000000 BFGS: 124 11:48:25 -110.880149 0.000000 BFGS: 125 11:48:25 -110.880149 0.000000 BFGS: 126 11:48:25 -110.880149 0.000000 BFGS: 127 11:48:25 -110.880149 0.000000 BFGS: 128 11:48:25 -110.880149 0.000000 BFGS: 129 11:48:25 -110.880149 0.000000 BFGS: 130 11:48:25 -110.880149 0.000000 BFGS: 131 11:48:25 -110.880149 0.000000 BFGS: 132 11:48:25 -110.880149 0.000000 BFGS: 133 11:48:25 -110.880149 0.000000 BFGS: 134 11:48:25 -110.880149 0.000000 BFGS: 135 11:48:25 -110.880149 0.000000 BFGS: 136 11:48:25 -110.880149 0.000000 BFGS: 137 11:48:25 -110.880149 0.000000 BFGS: 138 11:48:25 -110.880149 0.000000 BFGS: 139 11:48:25 -110.880149 0.000000 BFGS: 140 11:48:25 -110.880149 0.000000 BFGS: 141 11:48:25 -110.880149 0.000000 BFGS: 142 11:48:25 -110.880149 0.000000 BFGS: 143 11:48:25 -110.880149 0.000000 BFGS: 144 11:48:25 -110.880149 0.000000 BFGS: 145 11:48:25 -110.880149 0.000000 BFGS: 146 11:48:25 -110.880149 0.000000 BFGS: 147 11:48:25 -110.880149 0.000000 BFGS: 148 11:48:25 -110.880149 0.000000 BFGS: 149 11:48:25 -110.880149 0.000000 BFGS: 150 11:48:25 -110.880149 0.000000 BFGS: 151 11:48:25 -110.880149 0.000000 BFGS: 152 11:48:25 -110.880149 0.000000 BFGS: 153 11:48:25 -110.880149 0.000000 BFGS: 154 11:48:25 -110.880149 0.000000 BFGS: 155 11:48:25 -110.880149 0.000000 BFGS: 156 11:48:25 -110.880149 0.000000 BFGS: 157 11:48:25 -110.880149 0.000000 BFGS: 158 11:48:25 -110.880149 0.000000 BFGS: 159 11:48:25 -110.880149 0.000000 BFGS: 160 11:48:25 -110.880149 0.000000 BFGS: 161 11:48:25 -110.880149 0.000000 BFGS: 162 11:48:25 -110.880149 0.000000 BFGS: 163 11:48:25 -110.880149 0.000000 BFGS: 164 11:48:25 -110.880149 0.000000 BFGS: 165 11:48:25 -110.880149 0.000000 BFGS: 166 11:48:25 -110.880149 0.000000 BFGS: 167 11:48:25 -110.880149 0.000000 BFGS: 168 11:48:25 -110.880149 0.000000 BFGS: 169 11:48:25 -110.880149 0.000000 BFGS: 170 11:48:25 -110.880149 0.000000 BFGS: 171 11:48:25 -110.880149 0.000000 BFGS: 172 11:48:25 -110.880149 0.000000 BFGS: 173 11:48:25 -110.880149 0.000000 BFGS: 174 11:48:25 -110.880149 0.000000 BFGS: 175 11:48:25 -110.880149 0.000000 BFGS: 176 11:48:25 -110.880149 0.000000 BFGS: 177 11:48:25 -110.880149 0.000000 BFGS: 178 11:48:25 -110.880149 0.000000 BFGS: 179 11:48:25 -110.880149 0.000000 BFGS: 180 11:48:25 -110.880149 0.000000 BFGS: 181 11:48:25 -110.880149 0.000000 BFGS: 182 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11:48:29 -110.880149 0.000000 BFGS: 733 11:48:29 -110.880149 0.000000 BFGS: 734 11:48:29 -110.880149 0.000000 BFGS: 735 11:48:29 -110.880149 0.000000 BFGS: 736 11:48:29 -110.880149 0.000000 BFGS: 737 11:48:29 -110.880149 0.000000 BFGS: 738 11:48:29 -110.880149 0.000000 BFGS: 739 11:48:29 -110.880149 0.000000 BFGS: 740 11:48:29 -110.880149 0.000000 BFGS: 741 11:48:29 -110.880149 0.000000 BFGS: 742 11:48:29 -110.880149 0.000000 BFGS: 743 11:48:29 -110.880149 0.000000 BFGS: 744 11:48:29 -110.880149 0.000000 BFGS: 745 11:48:29 -110.880149 0.000000 BFGS: 746 11:48:29 -110.880149 0.000000 BFGS: 747 11:48:29 -110.880149 0.000000 BFGS: 748 11:48:29 -110.880149 0.000000 BFGS: 749 11:48:29 -110.880149 0.000000 BFGS: 750 11:48:29 -110.880149 0.000000 BFGS: 751 11:48:29 -110.880149 0.000000 BFGS: 752 11:48:29 -110.880149 0.000000 BFGS: 753 11:48:29 -110.880149 0.000000 BFGS: 754 11:48:29 -110.880149 0.000000 BFGS: 755 11:48:29 -110.880149 0.000000 BFGS: 756 11:48:29 -110.880149 0.000000 BFGS: 757 11:48:29 -110.880149 0.000000 BFGS: 758 11:48:29 -110.880149 0.000000 BFGS: 759 11:48:29 -110.880149 0.000000 BFGS: 760 11:48:29 -110.880149 0.000000 BFGS: 761 11:48:29 -110.880149 0.000000 BFGS: 762 11:48:29 -110.880149 0.000000 BFGS: 763 11:48:29 -110.880149 0.000000 BFGS: 764 11:48:29 -110.880149 0.000000 BFGS: 765 11:48:30 -110.880149 0.000000 BFGS: 766 11:48:30 -110.880149 0.000000 BFGS: 767 11:48:30 -110.880149 0.000000 BFGS: 768 11:48:30 -110.880149 0.000000 BFGS: 769 11:48:30 -110.880149 0.000000 BFGS: 770 11:48:30 -110.880149 0.000000 BFGS: 771 11:48:30 -110.880149 0.000000 BFGS: 772 11:48:30 -110.880149 0.000000 BFGS: 773 11:48:30 -110.880149 0.000000 BFGS: 774 11:48:30 -110.880149 0.000000 BFGS: 775 11:48:30 -110.880149 0.000000 BFGS: 776 11:48:30 -110.880149 0.000000 BFGS: 777 11:48:30 -110.880149 0.000000 BFGS: 778 11:48:30 -110.880149 0.000000 BFGS: 779 11:48:30 -110.880149 0.000000 BFGS: 780 11:48:30 -110.880149 0.000000 BFGS: 781 11:48:30 -110.880149 0.000000 BFGS: 782 11:48:30 -110.880149 0.000000 BFGS: 783 11:48:30 -110.880149 0.000000 BFGS: 784 11:48:30 -110.880149 0.000000 BFGS: 785 11:48:30 -110.880149 0.000000 BFGS: 786 11:48:30 -110.880149 0.000000 BFGS: 787 11:48:30 -110.880149 0.000000 BFGS: 788 11:48:30 -110.880149 0.000000 BFGS: 789 11:48:30 -110.880149 0.000000 BFGS: 790 11:48:30 -110.880149 0.000000 BFGS: 791 11:48:30 -110.880149 0.000000 BFGS: 792 11:48:30 -110.880149 0.000000 BFGS: 793 11:48:30 -110.880149 0.000000 BFGS: 794 11:48:30 -110.880149 0.000000 BFGS: 795 11:48:30 -110.880149 0.000000 BFGS: 796 11:48:30 -110.880149 0.000000 BFGS: 797 11:48:30 -110.880149 0.000000 BFGS: 798 11:48:30 -110.880149 0.000000 BFGS: 799 11:48:30 -110.880149 0.000000 BFGS: 800 11:48:30 -110.880149 0.000000 BFGS: 801 11:48:30 -110.880149 0.000000 BFGS: 802 11:48:30 -110.880149 0.000000 BFGS: 803 11:48:30 -110.880149 0.000000 BFGS: 804 11:48:30 -110.880149 0.000000 BFGS: 805 11:48:30 -110.880149 0.000000 BFGS: 806 11:48:30 -110.880149 0.000000 BFGS: 807 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11:48:30 -110.880149 0.000000 BFGS: 858 11:48:30 -110.880149 0.000000 BFGS: 859 11:48:30 -110.880149 0.000000 BFGS: 860 11:48:30 -110.880149 0.000000 BFGS: 861 11:48:30 -110.880149 0.000000 BFGS: 862 11:48:30 -110.880149 0.000000 BFGS: 863 11:48:30 -110.880149 0.000000 BFGS: 864 11:48:30 -110.880149 0.000000 BFGS: 865 11:48:30 -110.880149 0.000000 BFGS: 866 11:48:30 -110.880149 0.000000 BFGS: 867 11:48:30 -110.880149 0.000000 BFGS: 868 11:48:30 -110.880149 0.000000 BFGS: 869 11:48:30 -110.880149 0.000000 BFGS: 870 11:48:30 -110.880149 0.000000 BFGS: 871 11:48:30 -110.880149 0.000000 BFGS: 872 11:48:30 -110.880149 0.000000 BFGS: 873 11:48:30 -110.880149 0.000000 BFGS: 874 11:48:30 -110.880149 0.000000 BFGS: 875 11:48:30 -110.880149 0.000000 BFGS: 876 11:48:30 -110.880149 0.000000 BFGS: 877 11:48:30 -110.880149 0.000000 BFGS: 878 11:48:30 -110.880149 0.000000 BFGS: 879 11:48:30 -110.880149 0.000000 BFGS: 880 11:48:30 -110.880149 0.000000 BFGS: 881 11:48:30 -110.880149 0.000000 BFGS: 882 11:48:30 -110.880149 0.000000 BFGS: 883 11:48:30 -110.880149 0.000000 BFGS: 884 11:48:30 -110.880149 0.000000 BFGS: 885 11:48:30 -110.880149 0.000000 BFGS: 886 11:48:30 -110.880149 0.000000 BFGS: 887 11:48:30 -110.880149 0.000000 BFGS: 888 11:48:30 -110.880149 0.000000 BFGS: 889 11:48:30 -110.880149 0.000000 BFGS: 890 11:48:30 -110.880149 0.000000 BFGS: 891 11:48:30 -110.880149 0.000000 BFGS: 892 11:48:30 -110.880149 0.000000 BFGS: 893 11:48:30 -110.880149 0.000000 BFGS: 894 11:48:30 -110.880149 0.000000 BFGS: 895 11:48:30 -110.880149 0.000000 BFGS: 896 11:48:30 -110.880149 0.000000 BFGS: 897 11:48:30 -110.880149 0.000000 BFGS: 898 11:48:31 -110.880149 0.000000 BFGS: 899 11:48:31 -110.880149 0.000000 BFGS: 900 11:48:31 -110.880149 0.000000 BFGS: 901 11:48:31 -110.880149 0.000000 BFGS: 902 11:48:31 -110.880149 0.000000 BFGS: 903 11:48:31 -110.880149 0.000000 BFGS: 904 11:48:31 -110.880149 0.000000 BFGS: 905 11:48:31 -110.880149 0.000000 BFGS: 906 11:48:31 -110.880149 0.000000 BFGS: 907 11:48:31 -110.880149 0.000000 BFGS: 908 11:48:31 -110.880149 0.000000 BFGS: 909 11:48:31 -110.880149 0.000000 BFGS: 910 11:48:31 -110.880149 0.000000 BFGS: 911 11:48:31 -110.880149 0.000000 BFGS: 912 11:48:31 -110.880149 0.000000 BFGS: 913 11:48:31 -110.880149 0.000000 BFGS: 914 11:48:31 -110.880149 0.000000 BFGS: 915 11:48:31 -110.880149 0.000000 BFGS: 916 11:48:31 -110.880149 0.000000 BFGS: 917 11:48:31 -110.880149 0.000000 Minimization converged after 917 steps. Maximum force component: 9.932879969920538e-09 eV/Angstrom Maximum stress component: 7.361910528226799e-12 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[5.95107512e-38 0.00000000e+00 2.08334674e-01] [2.09997659e-36 0.00000000e+00 3.75001341e-01] [3.20126436e-36 0.00000000e+00 5.41668008e-01] [0.00000000e+00 1.84162464e-36 7.08334673e-01] [3.41561716e-36 0.00000000e+00 9.30556895e-01] [2.52902872e-37 3.62685235e-38 4.16680061e-02] [3.33333333e-01 6.66666667e-01 8.75001339e-01] [3.33333333e-01 6.66666667e-01 7.63890229e-01] [3.33333333e-01 6.66666667e-01 5.97223563e-01] [3.33333333e-01 6.66666667e-01 4.86112452e-01] [3.33333333e-01 6.66666667e-01 2.63890230e-01] [3.33333333e-01 6.66666667e-01 9.72235620e-02] [6.66666667e-01 3.33333333e-01 3.19445785e-01] [6.66666667e-01 3.33333333e-01 9.86112450e-01] [6.66666667e-01 3.33333333e-01 8.19445784e-01] [6.66666667e-01 3.33333333e-01 6.52779118e-01] [6.66666667e-01 3.33333333e-01 4.30556897e-01] [6.66666667e-01 3.33333333e-01 1.52779118e-01] [9.69006031e-37 0.00000000e+00 1.33939583e-06] [0.00000000e+00 3.00257326e-37 8.88890228e-01] [1.31245113e-36 0.00000000e+00 6.66668007e-01] [2.57603011e-36 0.00000000e+00 5.00001341e-01] [1.11575096e-36 0.00000000e+00 3.33334674e-01] [0.00000000e+00 8.19632302e-38 1.66668007e-01] [3.33333333e-01 6.66666667e-01 8.33334673e-01] [3.33333333e-01 6.66666667e-01 7.22223562e-01] [3.33333333e-01 6.66666667e-01 5.55556896e-01] [3.33333333e-01 6.66666667e-01 4.44445786e-01] [3.33333333e-01 6.66666667e-01 2.22223563e-01] [3.33333333e-01 6.66666667e-01 5.55568952e-02] [6.66666667e-01 3.33333333e-01 1.11112451e-01] [6.66666667e-01 3.33333333e-01 2.77779119e-01] [6.66666667e-01 3.33333333e-01 3.88890230e-01] [6.66666667e-01 3.33333333e-01 6.11112452e-01] [6.66666667e-01 3.33333333e-01 7.77779117e-01] [6.66666667e-01 3.33333333e-01 9.44445784e-01]] cellpar = Cell([[3.822618442433896, 1.4337931867313985e-18, -2.3129491502047794e-28], [-1.911309221216948, 3.310484680122657, -4.625898300771636e-28], [-3.3995223613518456e-27, -9.813575751945737e-27, 56.18078799386849]]) forces = [[ 9.94423338e-38 2.87065291e-37 -1.64339224e-09] [-2.55213563e-32 1.65746831e-36 -9.48867959e-09] [ 4.55430773e-37 1.31471540e-36 -7.52648666e-09] [-1.03581339e-37 -2.99013571e-37 1.71179379e-09] [-2.01034342e-30 1.74100627e-30 9.70388475e-09] [-4.34024370e-37 -1.25292043e-36 7.17272267e-09] [-5.42449535e-37 -1.56591693e-36 8.96456592e-09] [-2.96728560e-37 -8.56581569e-37 4.90376074e-09] [ 3.00772819e-37 8.68256340e-37 -4.97059651e-09] [ 5.72655693e-37 1.65311459e-36 -9.46375539e-09] [ 2.97307540e-37 8.58252941e-37 -4.91332902e-09] [-2.65540631e-37 -7.66549773e-37 4.38834645e-09] [ 2.51293300e-31 1.28933252e-36 -7.38117471e-09] [ 1.50775658e-30 -1.74100952e-30 8.94718135e-09] [-4.52361388e-37 -1.30585485e-36 7.47576176e-09] [ 9.58348282e-38 2.76651319e-37 -1.58377430e-09] [ 5.80927865e-37 1.67699430e-36 -9.60046200e-09] [-9.44511668e-38 -2.72657033e-37 1.56090780e-09] [-1.50775763e-30 1.74100649e-30 8.44039321e-09] [-5.88542256e-37 -1.69897515e-36 9.72629804e-09] [ 2.01034279e-30 -1.74100808e-30 6.87064329e-10] [ 4.93083649e-37 1.42340989e-36 -8.14874120e-09] [-5.02585228e-31 1.38466445e-36 -7.92693122e-09] [-2.01034278e-30 1.74100810e-30 -8.08423342e-10] [-5.34064956e-37 -1.54171273e-36 8.82600169e-09] [-2.32581073e-37 -6.71403727e-37 3.84365408e-09] [ 3.39693408e-37 9.80610404e-37 -5.61380139e-09] [ 5.47486857e-37 1.58045842e-36 -9.04781313e-09] [ 2.04609123e-37 5.90655660e-37 -3.38138730e-09] [-3.47477414e-37 -1.00308089e-36 5.74244052e-09] [-2.02128430e-37 -5.83494517e-37 3.34039117e-09] [ 4.00892112e-37 1.15727584e-36 -6.62517623e-09] [ 8.79525589e-31 -8.70502245e-31 -9.93287997e-09] [ 1.80683575e-37 5.21588553e-37 -2.98599172e-09] [-3.91342573e-37 -1.12970870e-36 6.46735977e-09] [-8.16702328e-31 8.70502384e-31 9.14026856e-09]] stress = [-7.36191053e-12 -7.36191053e-12 6.96030717e-12 7.49318866e-35 2.59571669e-35 1.27318979e-27] energy per atom = -3.080004130545878 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833117] [0. 0. 0.37500177] [0. 0. 0.59719722] [0. 0. 0.70833223] [0. 0. 0.93053297] [0. 0. 0.04166633] [0.33333333 0.66666667 0.87499972] [0.33333333 0.66666667 0.76386579] [0.33333333 0.66666667 0.54166733] [0.33333333 0.66666667 0.43054656] [0.33333333 0.66666667 0.26388844] [0.33333333 0.66666667 0.09722586] [0.66666667 0.33333333 0.31944254] [0.66666667 0.33333333 0.98613703] [0.66666667 0.33333333 0.8194758 ] [0.66666667 0.33333333 0.65280766] [0.66666667 0.33333333 0.48614058] [0.66666667 0.33333333 0.15277783] [0. 0. 0. ] [0. 0. 0.88888984] [0. 0. 0.66666582] [0. 0. 0.55555128] [0. 0. 0.33332889] [0. 0. 0.16666725] [0.33333333 0.66666667 0.8333307 ] [0.33333333 0.66666667 0.72221326] [0.33333333 0.66666667 0.49999848] [0.33333333 0.66666667 0.38889008] [0.33333333 0.66666667 0.22222007] [0.33333333 0.66666667 0.05555987] [0.66666667 0.33333333 0.11111589] [0.66666667 0.33333333 0.27777988] [0.66666667 0.33333333 0.44445016] [0.66666667 0.33333333 0.61111253] [0.66666667 0.33333333 0.77778216] [0.66666667 0.33333333 0.94444621]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8566]] ========================================= Step Time Energy fmax BFGS: 0 11:48:34 -110.816030 0.204600 BFGS: 1 11:48:34 -110.817847 0.199676 BFGS: 2 11:48:34 -110.839694 0.184191 BFGS: 3 11:48:34 -110.853518 0.221513 BFGS: 4 11:48:34 -110.865288 0.228446 BFGS: 5 11:48:34 -110.875087 0.165748 BFGS: 6 11:48:34 -110.878953 0.071917 BFGS: 7 11:48:34 -110.879582 0.036856 BFGS: 8 11:48:34 -110.879805 0.022552 BFGS: 9 11:48:34 -110.879911 0.018872 BFGS: 10 11:48:34 -110.880030 0.021728 BFGS: 11 11:48:34 -110.880095 0.016529 BFGS: 12 11:48:34 -110.880123 0.008590 BFGS: 13 11:48:34 -110.880131 0.005724 BFGS: 14 11:48:34 -110.880134 0.003000 BFGS: 15 11:48:34 -110.880135 0.002014 BFGS: 16 11:48:34 -110.880136 0.002172 BFGS: 17 11:48:34 -110.880137 0.001756 BFGS: 18 11:48:34 -110.880138 0.001363 BFGS: 19 11:48:34 -110.880138 0.001387 BFGS: 20 11:48:34 -110.880138 0.001448 BFGS: 21 11:48:34 -110.880139 0.001511 BFGS: 22 11:48:34 -110.880139 0.001547 BFGS: 23 11:48:34 -110.880139 0.001579 BFGS: 24 11:48:34 -110.880140 0.001685 BFGS: 25 11:48:34 -110.880140 0.001582 BFGS: 26 11:48:34 -110.880141 0.001685 BFGS: 27 11:48:34 -110.880142 0.002034 BFGS: 28 11:48:34 -110.880143 0.002801 BFGS: 29 11:48:34 -110.880144 0.003183 BFGS: 30 11:48:34 -110.880145 0.002697 BFGS: 31 11:48:34 -110.880147 0.001965 BFGS: 32 11:48:34 -110.880147 0.001410 BFGS: 33 11:48:34 -110.880148 0.000964 BFGS: 34 11:48:34 -110.880148 0.000885 BFGS: 35 11:48:34 -110.880148 0.000834 BFGS: 36 11:48:34 -110.880148 0.000729 BFGS: 37 11:48:34 -110.880148 0.000605 BFGS: 38 11:48:34 -110.880148 0.000576 BFGS: 39 11:48:34 -110.880148 0.000632 BFGS: 40 11:48:34 -110.880149 0.000697 BFGS: 41 11:48:34 -110.880149 0.000545 BFGS: 42 11:48:34 -110.880149 0.000350 BFGS: 43 11:48:34 -110.880149 0.000251 BFGS: 44 11:48:34 -110.880149 0.000136 BFGS: 45 11:48:34 -110.880149 0.000108 BFGS: 46 11:48:34 -110.880149 0.000100 BFGS: 47 11:48:34 -110.880149 0.000128 BFGS: 48 11:48:34 -110.880149 0.000140 BFGS: 49 11:48:34 -110.880149 0.000103 BFGS: 50 11:48:34 -110.880149 0.000059 BFGS: 51 11:48:34 -110.880149 0.000039 BFGS: 52 11:48:34 -110.880149 0.000034 BFGS: 53 11:48:34 -110.880149 0.000026 BFGS: 54 11:48:34 -110.880149 0.000016 BFGS: 55 11:48:34 -110.880149 0.000010 BFGS: 56 11:48:34 -110.880149 0.000009 BFGS: 57 11:48:34 -110.880149 0.000008 BFGS: 58 11:48:34 -110.880149 0.000010 BFGS: 59 11:48:34 -110.880149 0.000015 BFGS: 60 11:48:34 -110.880149 0.000017 BFGS: 61 11:48:34 -110.880149 0.000015 BFGS: 62 11:48:34 -110.880149 0.000011 BFGS: 63 11:48:34 -110.880149 0.000006 BFGS: 64 11:48:34 -110.880149 0.000006 BFGS: 65 11:48:34 -110.880149 0.000005 BFGS: 66 11:48:34 -110.880149 0.000005 BFGS: 67 11:48:34 -110.880149 0.000004 BFGS: 68 11:48:34 -110.880149 0.000002 BFGS: 69 11:48:34 -110.880149 0.000001 BFGS: 70 11:48:34 -110.880149 0.000001 BFGS: 71 11:48:34 -110.880149 0.000001 BFGS: 72 11:48:34 -110.880149 0.000000 BFGS: 73 11:48:34 -110.880149 0.000000 BFGS: 74 11:48:34 -110.880149 0.000000 BFGS: 75 11:48:34 -110.880149 0.000000 BFGS: 76 11:48:34 -110.880149 0.000000 BFGS: 77 11:48:34 -110.880149 0.000000 BFGS: 78 11:48:34 -110.880149 0.000000 BFGS: 79 11:48:34 -110.880149 0.000000 BFGS: 80 11:48:34 -110.880149 0.000000 BFGS: 81 11:48:34 -110.880149 0.000000 BFGS: 82 11:48:34 -110.880149 0.000000 BFGS: 83 11:48:34 -110.880149 0.000000 BFGS: 84 11:48:34 -110.880149 0.000000 BFGS: 85 11:48:34 -110.880149 0.000000 BFGS: 86 11:48:34 -110.880149 0.000000 BFGS: 87 11:48:34 -110.880149 0.000000 BFGS: 88 11:48:34 -110.880149 0.000000 BFGS: 89 11:48:34 -110.880149 0.000000 BFGS: 90 11:48:34 -110.880149 0.000000 BFGS: 91 11:48:34 -110.880149 0.000000 BFGS: 92 11:48:34 -110.880149 0.000000 BFGS: 93 11:48:34 -110.880149 0.000000 BFGS: 94 11:48:34 -110.880149 0.000000 BFGS: 95 11:48:34 -110.880149 0.000000 BFGS: 96 11:48:34 -110.880149 0.000000 BFGS: 97 11:48:34 -110.880149 0.000000 BFGS: 98 11:48:34 -110.880149 0.000000 BFGS: 99 11:48:34 -110.880149 0.000000 BFGS: 100 11:48:34 -110.880149 0.000000 BFGS: 101 11:48:34 -110.880149 0.000000 BFGS: 102 11:48:34 -110.880149 0.000000 BFGS: 103 11:48:34 -110.880149 0.000000 BFGS: 104 11:48:34 -110.880149 0.000000 BFGS: 105 11:48:34 -110.880149 0.000000 BFGS: 106 11:48:34 -110.880149 0.000000 BFGS: 107 11:48:34 -110.880149 0.000000 BFGS: 108 11:48:34 -110.880149 0.000000 BFGS: 109 11:48:34 -110.880149 0.000000 BFGS: 110 11:48:34 -110.880149 0.000000 BFGS: 111 11:48:34 -110.880149 0.000000 BFGS: 112 11:48:34 -110.880149 0.000000 BFGS: 113 11:48:34 -110.880149 0.000000 BFGS: 114 11:48:34 -110.880149 0.000000 BFGS: 115 11:48:34 -110.880149 0.000000 BFGS: 116 11:48:34 -110.880149 0.000000 BFGS: 117 11:48:34 -110.880149 0.000000 BFGS: 118 11:48:34 -110.880149 0.000000 BFGS: 119 11:48:34 -110.880149 0.000000 BFGS: 120 11:48:34 -110.880149 0.000000 BFGS: 121 11:48:34 -110.880149 0.000000 BFGS: 122 11:48:34 -110.880149 0.000000 BFGS: 123 11:48:34 -110.880149 0.000000 BFGS: 124 11:48:34 -110.880149 0.000000 BFGS: 125 11:48:34 -110.880149 0.000000 BFGS: 126 11:48:34 -110.880149 0.000000 BFGS: 127 11:48:34 -110.880149 0.000000 BFGS: 128 11:48:34 -110.880149 0.000000 BFGS: 129 11:48:34 -110.880149 0.000000 BFGS: 130 11:48:34 -110.880149 0.000000 BFGS: 131 11:48:34 -110.880149 0.000000 BFGS: 132 11:48:34 -110.880149 0.000000 BFGS: 133 11:48:34 -110.880149 0.000000 BFGS: 134 11:48:34 -110.880149 0.000000 BFGS: 135 11:48:35 -110.880149 0.000000 BFGS: 136 11:48:35 -110.880149 0.000000 BFGS: 137 11:48:35 -110.880149 0.000000 BFGS: 138 11:48:35 -110.880149 0.000000 BFGS: 139 11:48:35 -110.880149 0.000000 BFGS: 140 11:48:35 -110.880149 0.000000 BFGS: 141 11:48:35 -110.880149 0.000000 BFGS: 142 11:48:35 -110.880149 0.000000 BFGS: 143 11:48:35 -110.880149 0.000000 BFGS: 144 11:48:35 -110.880149 0.000000 BFGS: 145 11:48:35 -110.880149 0.000000 BFGS: 146 11:48:35 -110.880149 0.000000 BFGS: 147 11:48:35 -110.880149 0.000000 BFGS: 148 11:48:35 -110.880149 0.000000 BFGS: 149 11:48:35 -110.880149 0.000000 BFGS: 150 11:48:35 -110.880149 0.000000 BFGS: 151 11:48:35 -110.880149 0.000000 BFGS: 152 11:48:35 -110.880149 0.000000 BFGS: 153 11:48:35 -110.880149 0.000000 BFGS: 154 11:48:35 -110.880149 0.000000 BFGS: 155 11:48:35 -110.880149 0.000000 BFGS: 156 11:48:35 -110.880149 0.000000 BFGS: 157 11:48:35 -110.880149 0.000000 BFGS: 158 11:48:35 -110.880149 0.000000 BFGS: 159 11:48:35 -110.880149 0.000000 BFGS: 160 11:48:35 -110.880149 0.000000 BFGS: 161 11:48:35 -110.880149 0.000000 BFGS: 162 11:48:35 -110.880149 0.000000 BFGS: 163 11:48:35 -110.880149 0.000000 BFGS: 164 11:48:35 -110.880149 0.000000 BFGS: 165 11:48:35 -110.880149 0.000000 BFGS: 166 11:48:35 -110.880149 0.000000 BFGS: 167 11:48:35 -110.880149 0.000000 BFGS: 168 11:48:35 -110.880149 0.000000 BFGS: 169 11:48:35 -110.880149 0.000000 BFGS: 170 11:48:35 -110.880149 0.000000 BFGS: 171 11:48:35 -110.880149 0.000000 BFGS: 172 11:48:35 -110.880149 0.000000 BFGS: 173 11:48:35 -110.880149 0.000000 BFGS: 174 11:48:35 -110.880149 0.000000 BFGS: 175 11:48:35 -110.880149 0.000000 BFGS: 176 11:48:35 -110.880149 0.000000 BFGS: 177 11:48:35 -110.880149 0.000000 BFGS: 178 11:48:35 -110.880149 0.000000 BFGS: 179 11:48:35 -110.880149 0.000000 BFGS: 180 11:48:35 -110.880149 0.000000 BFGS: 181 11:48:35 -110.880149 0.000000 BFGS: 182 11:48:35 -110.880149 0.000000 BFGS: 183 11:48:35 -110.880149 0.000000 BFGS: 184 11:48:35 -110.880149 0.000000 BFGS: 185 11:48:35 -110.880149 0.000000 BFGS: 186 11:48:35 -110.880149 0.000000 BFGS: 187 11:48:35 -110.880149 0.000000 BFGS: 188 11:48:35 -110.880149 0.000000 BFGS: 189 11:48:35 -110.880149 0.000000 BFGS: 190 11:48:35 -110.880149 0.000000 BFGS: 191 11:48:35 -110.880149 0.000000 BFGS: 192 11:48:35 -110.880149 0.000000 BFGS: 193 11:48:35 -110.880149 0.000000 BFGS: 194 11:48:35 -110.880149 0.000000 BFGS: 195 11:48:35 -110.880149 0.000000 BFGS: 196 11:48:35 -110.880149 0.000000 BFGS: 197 11:48:35 -110.880149 0.000000 BFGS: 198 11:48:35 -110.880149 0.000000 BFGS: 199 11:48:35 -110.880149 0.000000 BFGS: 200 11:48:35 -110.880149 0.000000 BFGS: 201 11:48:35 -110.880149 0.000000 BFGS: 202 11:48:35 -110.880149 0.000000 BFGS: 203 11:48:35 -110.880149 0.000000 BFGS: 204 11:48:35 -110.880149 0.000000 BFGS: 205 11:48:35 -110.880149 0.000000 BFGS: 206 11:48:35 -110.880149 0.000000 BFGS: 207 11:48:35 -110.880149 0.000000 BFGS: 208 11:48:35 -110.880149 0.000000 BFGS: 209 11:48:35 -110.880149 0.000000 BFGS: 210 11:48:35 -110.880149 0.000000 BFGS: 211 11:48:35 -110.880149 0.000000 BFGS: 212 11:48:35 -110.880149 0.000000 BFGS: 213 11:48:35 -110.880149 0.000000 BFGS: 214 11:48:35 -110.880149 0.000000 BFGS: 215 11:48:35 -110.880149 0.000000 BFGS: 216 11:48:35 -110.880149 0.000000 BFGS: 217 11:48:35 -110.880149 0.000000 BFGS: 218 11:48:35 -110.880149 0.000000 BFGS: 219 11:48:35 -110.880149 0.000000 BFGS: 220 11:48:35 -110.880149 0.000000 BFGS: 221 11:48:35 -110.880149 0.000000 BFGS: 222 11:48:35 -110.880149 0.000000 BFGS: 223 11:48:35 -110.880149 0.000000 BFGS: 224 11:48:35 -110.880149 0.000000 BFGS: 225 11:48:35 -110.880149 0.000000 BFGS: 226 11:48:35 -110.880149 0.000000 BFGS: 227 11:48:35 -110.880149 0.000000 BFGS: 228 11:48:35 -110.880149 0.000000 BFGS: 229 11:48:35 -110.880149 0.000000 BFGS: 230 11:48:35 -110.880149 0.000000 BFGS: 231 11:48:35 -110.880149 0.000000 BFGS: 232 11:48:35 -110.880149 0.000000 BFGS: 233 11:48:35 -110.880149 0.000000 BFGS: 234 11:48:35 -110.880149 0.000000 BFGS: 235 11:48:35 -110.880149 0.000000 BFGS: 236 11:48:35 -110.880149 0.000000 BFGS: 237 11:48:35 -110.880149 0.000000 BFGS: 238 11:48:35 -110.880149 0.000000 BFGS: 239 11:48:35 -110.880149 0.000000 BFGS: 240 11:48:35 -110.880149 0.000000 BFGS: 241 11:48:35 -110.880149 0.000000 BFGS: 242 11:48:35 -110.880149 0.000000 BFGS: 243 11:48:35 -110.880149 0.000000 BFGS: 244 11:48:35 -110.880149 0.000000 BFGS: 245 11:48:35 -110.880149 0.000000 BFGS: 246 11:48:35 -110.880149 0.000000 BFGS: 247 11:48:35 -110.880149 0.000000 BFGS: 248 11:48:35 -110.880149 0.000000 BFGS: 249 11:48:35 -110.880149 0.000000 BFGS: 250 11:48:35 -110.880149 0.000000 BFGS: 251 11:48:35 -110.880149 0.000000 BFGS: 252 11:48:35 -110.880149 0.000000 BFGS: 253 11:48:35 -110.880149 0.000000 BFGS: 254 11:48:35 -110.880149 0.000000 BFGS: 255 11:48:35 -110.880149 0.000000 BFGS: 256 11:48:35 -110.880149 0.000000 BFGS: 257 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0.000000 BFGS: 1299 11:48:43 -110.880149 0.000000 BFGS: 1300 11:48:43 -110.880149 0.000000 BFGS: 1301 11:48:43 -110.880149 0.000000 BFGS: 1302 11:48:43 -110.880149 0.000000 BFGS: 1303 11:48:43 -110.880149 0.000000 BFGS: 1304 11:48:43 -110.880149 0.000000 BFGS: 1305 11:48:43 -110.880149 0.000000 BFGS: 1306 11:48:43 -110.880149 0.000000 BFGS: 1307 11:48:43 -110.880149 0.000000 BFGS: 1308 11:48:43 -110.880149 0.000000 BFGS: 1309 11:48:43 -110.880149 0.000000 BFGS: 1310 11:48:43 -110.880149 0.000000 BFGS: 1311 11:48:43 -110.880149 0.000000 BFGS: 1312 11:48:43 -110.880149 0.000000 BFGS: 1313 11:48:43 -110.880149 0.000000 BFGS: 1314 11:48:43 -110.880149 0.000000 BFGS: 1315 11:48:43 -110.880149 0.000000 BFGS: 1316 11:48:43 -110.880149 0.000000 BFGS: 1317 11:48:43 -110.880149 0.000000 BFGS: 1318 11:48:43 -110.880149 0.000000 BFGS: 1319 11:48:43 -110.880149 0.000000 BFGS: 1320 11:48:43 -110.880149 0.000000 BFGS: 1321 11:48:43 -110.880149 0.000000 BFGS: 1322 11:48:43 -110.880149 0.000000 BFGS: 1323 11:48:44 -110.880149 0.000000 BFGS: 1324 11:48:44 -110.880149 0.000000 BFGS: 1325 11:48:44 -110.880149 0.000000 BFGS: 1326 11:48:44 -110.880149 0.000000 BFGS: 1327 11:48:44 -110.880149 0.000000 BFGS: 1328 11:48:44 -110.880149 0.000000 BFGS: 1329 11:48:44 -110.880149 0.000000 BFGS: 1330 11:48:44 -110.880149 0.000000 BFGS: 1331 11:48:44 -110.880149 0.000000 BFGS: 1332 11:48:44 -110.880149 0.000000 BFGS: 1333 11:48:44 -110.880149 0.000000 BFGS: 1334 11:48:44 -110.880149 0.000000 BFGS: 1335 11:48:44 -110.880149 0.000000 BFGS: 1336 11:48:44 -110.880149 0.000000 BFGS: 1337 11:48:44 -110.880149 0.000000 BFGS: 1338 11:48:44 -110.880149 0.000000 BFGS: 1339 11:48:44 -110.880149 0.000000 BFGS: 1340 11:48:44 -110.880149 0.000000 BFGS: 1341 11:48:44 -110.880149 0.000000 BFGS: 1342 11:48:44 -110.880149 0.000000 BFGS: 1343 11:48:44 -110.880149 0.000000 Minimization converged after 1343 steps. Maximum force component: 9.935335471000784e-09 eV/Angstrom Maximum stress component: 2.7326211683395604e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 3.95131788e-39 2.08334422e-01] [2.98677269e-37 4.01506702e-37 3.75001089e-01] [0.00000000e+00 2.60579490e-36 5.97223312e-01] [1.59526292e-36 0.00000000e+00 7.08334422e-01] [9.32130286e-38 2.52302720e-37 9.30556644e-01] [8.36306164e-37 0.00000000e+00 4.16677547e-02] [3.33333333e-01 6.66666667e-01 8.75001088e-01] [3.33333333e-01 6.66666667e-01 7.63889978e-01] [3.33333333e-01 6.66666667e-01 5.41667756e-01] [3.33333333e-01 6.66666667e-01 4.30556645e-01] [3.33333333e-01 6.66666667e-01 2.63889978e-01] [3.33333333e-01 6.66666667e-01 9.72233104e-02] [6.66666667e-01 3.33333333e-01 3.19445533e-01] [6.66666667e-01 3.33333333e-01 9.86112199e-01] [6.66666667e-01 3.33333333e-01 8.19445533e-01] [6.66666667e-01 3.33333333e-01 6.52778867e-01] [6.66666667e-01 3.33333333e-01 4.86112201e-01] [6.66666667e-01 3.33333333e-01 1.52778866e-01] [8.51130744e-37 0.00000000e+00 1.08806337e-06] [0.00000000e+00 3.81857643e-36 8.88889977e-01] [0.00000000e+00 3.41931103e-36 6.66667756e-01] [6.70004038e-37 0.00000000e+00 5.55556645e-01] [1.47778619e-37 0.00000000e+00 3.33334422e-01] [9.36243512e-37 0.00000000e+00 1.66667755e-01] [3.33333333e-01 6.66666667e-01 8.33334422e-01] [3.33333333e-01 6.66666667e-01 7.22223311e-01] [3.33333333e-01 6.66666667e-01 5.00001089e-01] [3.33333333e-01 6.66666667e-01 3.88889978e-01] [3.33333333e-01 6.66666667e-01 2.22223311e-01] [3.33333333e-01 6.66666667e-01 5.55566437e-02] [6.66666667e-01 3.33333333e-01 1.11112199e-01] [6.66666667e-01 3.33333333e-01 2.77778867e-01] [6.66666667e-01 3.33333333e-01 4.44445534e-01] [6.66666667e-01 3.33333333e-01 6.11112200e-01] [6.66666667e-01 3.33333333e-01 7.77778866e-01] [6.66666667e-01 3.33333333e-01 9.44445533e-01]] cellpar = Cell([[3.8226184424426006, 2.7606005799748575e-18, -7.638215894177545e-39], [-1.9113092212213003, 3.3104846801301955, -1.5584738802666086e-38], [-1.1226496127935306e-37, -3.1342932484899573e-37, 56.1807879964913]]) forces = [[-3.11141677e-48 -8.68667522e-48 1.55704722e-09] [ 8.87810289e-48 2.47865208e-47 -4.44287167e-09] [ 1.48368218e-47 4.14224971e-47 -7.42479513e-09] [ 3.74852692e-48 1.04654048e-47 -1.87587644e-09] [-1.10543426e-47 -3.08623020e-47 5.53192796e-09] [-1.44028666e-47 -4.02109502e-47 7.20763084e-09] [-5.32600987e-48 -1.48695342e-47 2.66529670e-09] [-9.20142674e-48 -2.56891993e-47 4.60467272e-09] [ 1.36591327e-47 3.81345408e-47 -6.83544385e-09] [ 1.13919615e-47 3.18048906e-47 -5.70088270e-09] [-2.68924443e-48 -7.50802437e-48 1.34577939e-09] [-1.15389042e-47 -3.22151356e-47 5.77441726e-09] [ 3.88707871e-49 1.08522236e-48 -1.94521196e-10] [-1.66505473e-47 -4.64861853e-47 8.33243834e-09] [-5.43511818e-48 -1.51741505e-47 2.71989781e-09] [ 1.32412977e-47 3.69679991e-47 -6.62634654e-09] [ 5.90888660e-48 1.64968510e-47 -2.95698588e-09] [-6.55477668e-48 -1.83000930e-47 3.28020885e-09] [-3.25683076e-48 -9.09265238e-48 1.62981679e-09] [-1.59551854e-47 -4.45448245e-47 7.98445819e-09] [ 7.88015417e-48 2.20003764e-47 -3.94346790e-09] [ 1.58397474e-47 4.42225363e-47 -7.92668950e-09] [ 9.03256953e-48 2.52177718e-47 -4.52017146e-09] [-4.79082018e-48 -1.33753534e-47 2.39747157e-09] [-9.71362430e-48 -2.71191890e-47 4.86099190e-09] [ 1.00702752e-47 2.81149123e-47 -5.03947079e-09] [ 1.98535850e-47 5.54286545e-47 -9.93533547e-09] [ 7.03807440e-48 1.96493980e-47 -3.52206567e-09] [-2.32801414e-48 -6.49951591e-48 1.16500881e-09] [-1.22576137e-47 -3.42216802e-47 6.13408129e-09] [-1.07710570e-47 -3.00714052e-47 5.39016328e-09] [-1.37902694e-48 -3.85006574e-48 6.90106861e-10] [ 1.57111773e-47 4.38635853e-47 -7.86234915e-09] [ 3.63821191e-48 1.01574195e-47 -1.82067147e-09] [-1.49697592e-48 -4.17936412e-48 7.49132104e-10] [-1.32034306e-47 -3.68622791e-47 6.60739670e-09]] stress = [ 2.00395760e-11 2.00395760e-11 2.73262117e-11 9.71625719e-45 3.36581066e-45 -5.40089385e-27] energy per atom = -3.080004130545889 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20833218] [0. 0. 0.37497683] [0. 0. 0.48611127] [0. 0. 0.70833399] [0. 0. 0.93053306] [0. 0. 0.04166688] [0.33333333 0.66666667 0.87500012] [0.33333333 0.66666667 0.76386554] [0.33333333 0.66666667 0.5972521 ] [0.33333333 0.66666667 0.43059965] [0.33333333 0.66666667 0.2638894 ] [0.33333333 0.66666667 0.09722644] [0.66666667 0.33333333 0.31944362] [0.66666667 0.33333333 0.98613787] [0.66666667 0.33333333 0.81947639] [0.66666667 0.33333333 0.65277854] [0.66666667 0.33333333 0.54164457] [0.66666667 0.33333333 0.15277872] [0. 0. 0. ] [0. 0. 0.88889004] [0. 0. 0.66666414] [0. 0. 0.44444411] [0. 0. 0.33332514] [0. 0. 0.16666712] [0.33333333 0.66666667 0.83333163] [0.33333333 0.66666667 0.72221347] [0.33333333 0.66666667 0.55555692] [0.33333333 0.66666667 0.38889643] [0.33333333 0.66666667 0.22221989] [0.33333333 0.66666667 0.05556006] [0.66666667 0.33333333 0.11111562] [0.66666667 0.33333333 0.27777867] [0.66666667 0.33333333 0.4999932 ] [0.66666667 0.33333333 0.61111545] [0.66666667 0.33333333 0.77778306] [0.66666667 0.33333333 0.94444651]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8569]] ========================================= Step Time Energy fmax BFGS: 0 11:48:47 -110.816038 0.204763 BFGS: 1 11:48:47 -110.817867 0.199728 BFGS: 2 11:48:47 -110.839347 0.186378 BFGS: 3 11:48:47 -110.852896 0.268879 BFGS: 4 11:48:47 -110.864880 0.273175 BFGS: 5 11:48:47 -110.874978 0.191940 BFGS: 6 11:48:47 -110.878738 0.080425 BFGS: 7 11:48:47 -110.879388 0.045955 BFGS: 8 11:48:47 -110.879702 0.030026 BFGS: 9 11:48:47 -110.879876 0.024537 BFGS: 10 11:48:47 -110.880025 0.023423 BFGS: 11 11:48:47 -110.880089 0.016445 BFGS: 12 11:48:47 -110.880113 0.009998 BFGS: 13 11:48:47 -110.880122 0.006805 BFGS: 14 11:48:47 -110.880127 0.004639 BFGS: 15 11:48:47 -110.880131 0.004995 BFGS: 16 11:48:47 -110.880134 0.004772 BFGS: 17 11:48:47 -110.880136 0.002962 BFGS: 18 11:48:47 -110.880137 0.001339 BFGS: 19 11:48:47 -110.880138 0.001392 BFGS: 20 11:48:47 -110.880138 0.001476 BFGS: 21 11:48:47 -110.880138 0.001557 BFGS: 22 11:48:47 -110.880139 0.001589 BFGS: 23 11:48:47 -110.880139 0.001543 BFGS: 24 11:48:47 -110.880139 0.001527 BFGS: 25 11:48:47 -110.880140 0.001659 BFGS: 26 11:48:47 -110.880140 0.001460 BFGS: 27 11:48:47 -110.880141 0.001910 BFGS: 28 11:48:47 -110.880142 0.002722 BFGS: 29 11:48:47 -110.880143 0.002953 BFGS: 30 11:48:47 -110.880145 0.002180 BFGS: 31 11:48:47 -110.880146 0.001807 BFGS: 32 11:48:47 -110.880146 0.001813 BFGS: 33 11:48:47 -110.880147 0.001516 BFGS: 34 11:48:47 -110.880147 0.001751 BFGS: 35 11:48:47 -110.880148 0.001883 BFGS: 36 11:48:47 -110.880148 0.001396 BFGS: 37 11:48:47 -110.880148 0.000720 BFGS: 38 11:48:47 -110.880148 0.000542 BFGS: 39 11:48:47 -110.880148 0.000596 BFGS: 40 11:48:47 -110.880149 0.000608 BFGS: 41 11:48:47 -110.880149 0.000488 BFGS: 42 11:48:47 -110.880149 0.000327 BFGS: 43 11:48:47 -110.880149 0.000152 BFGS: 44 11:48:47 -110.880149 0.000099 BFGS: 45 11:48:47 -110.880149 0.000132 BFGS: 46 11:48:47 -110.880149 0.000157 BFGS: 47 11:48:47 -110.880149 0.000179 BFGS: 48 11:48:47 -110.880149 0.000171 BFGS: 49 11:48:47 -110.880149 0.000116 BFGS: 50 11:48:47 -110.880149 0.000073 BFGS: 51 11:48:47 -110.880149 0.000058 BFGS: 52 11:48:47 -110.880149 0.000058 BFGS: 53 11:48:47 -110.880149 0.000048 BFGS: 54 11:48:47 -110.880149 0.000032 BFGS: 55 11:48:47 -110.880149 0.000027 BFGS: 56 11:48:47 -110.880149 0.000027 BFGS: 57 11:48:47 -110.880149 0.000033 BFGS: 58 11:48:47 -110.880149 0.000047 BFGS: 59 11:48:47 -110.880149 0.000054 BFGS: 60 11:48:47 -110.880149 0.000040 BFGS: 61 11:48:47 -110.880149 0.000015 BFGS: 62 11:48:47 -110.880149 0.000004 BFGS: 63 11:48:47 -110.880149 0.000003 BFGS: 64 11:48:47 -110.880149 0.000003 BFGS: 65 11:48:47 -110.880149 0.000002 BFGS: 66 11:48:47 -110.880149 0.000001 BFGS: 67 11:48:47 -110.880149 0.000001 BFGS: 68 11:48:47 -110.880149 0.000001 BFGS: 69 11:48:47 -110.880149 0.000001 BFGS: 70 11:48:47 -110.880149 0.000001 BFGS: 71 11:48:47 -110.880149 0.000000 BFGS: 72 11:48:47 -110.880149 0.000000 BFGS: 73 11:48:47 -110.880149 0.000000 BFGS: 74 11:48:47 -110.880149 0.000000 BFGS: 75 11:48:47 -110.880149 0.000000 BFGS: 76 11:48:47 -110.880149 0.000000 BFGS: 77 11:48:47 -110.880149 0.000000 BFGS: 78 11:48:47 -110.880149 0.000000 BFGS: 79 11:48:47 -110.880149 0.000000 BFGS: 80 11:48:47 -110.880149 0.000000 BFGS: 81 11:48:47 -110.880149 0.000000 BFGS: 82 11:48:47 -110.880149 0.000000 BFGS: 83 11:48:47 -110.880149 0.000000 BFGS: 84 11:48:47 -110.880149 0.000000 BFGS: 85 11:48:47 -110.880149 0.000000 BFGS: 86 11:48:47 -110.880149 0.000000 BFGS: 87 11:48:47 -110.880149 0.000000 BFGS: 88 11:48:47 -110.880149 0.000000 BFGS: 89 11:48:47 -110.880149 0.000000 BFGS: 90 11:48:47 -110.880149 0.000000 BFGS: 91 11:48:47 -110.880149 0.000000 BFGS: 92 11:48:47 -110.880149 0.000000 BFGS: 93 11:48:47 -110.880149 0.000000 BFGS: 94 11:48:47 -110.880149 0.000000 BFGS: 95 11:48:47 -110.880149 0.000000 BFGS: 96 11:48:47 -110.880149 0.000000 BFGS: 97 11:48:47 -110.880149 0.000000 BFGS: 98 11:48:47 -110.880149 0.000000 BFGS: 99 11:48:47 -110.880149 0.000000 BFGS: 100 11:48:47 -110.880149 0.000000 BFGS: 101 11:48:47 -110.880149 0.000000 BFGS: 102 11:48:47 -110.880149 0.000000 BFGS: 103 11:48:47 -110.880149 0.000000 BFGS: 104 11:48:47 -110.880149 0.000000 BFGS: 105 11:48:47 -110.880149 0.000000 BFGS: 106 11:48:47 -110.880149 0.000000 BFGS: 107 11:48:47 -110.880149 0.000000 BFGS: 108 11:48:47 -110.880149 0.000000 BFGS: 109 11:48:47 -110.880149 0.000000 BFGS: 110 11:48:47 -110.880149 0.000000 BFGS: 111 11:48:47 -110.880149 0.000000 BFGS: 112 11:48:47 -110.880149 0.000000 BFGS: 113 11:48:47 -110.880149 0.000000 BFGS: 114 11:48:47 -110.880149 0.000000 BFGS: 115 11:48:47 -110.880149 0.000000 BFGS: 116 11:48:47 -110.880149 0.000000 BFGS: 117 11:48:47 -110.880149 0.000000 BFGS: 118 11:48:47 -110.880149 0.000000 BFGS: 119 11:48:47 -110.880149 0.000000 BFGS: 120 11:48:47 -110.880149 0.000000 BFGS: 121 11:48:47 -110.880149 0.000000 BFGS: 122 11:48:47 -110.880149 0.000000 BFGS: 123 11:48:47 -110.880149 0.000000 BFGS: 124 11:48:47 -110.880149 0.000000 BFGS: 125 11:48:48 -110.880149 0.000000 BFGS: 126 11:48:48 -110.880149 0.000000 BFGS: 127 11:48:48 -110.880149 0.000000 BFGS: 128 11:48:48 -110.880149 0.000000 BFGS: 129 11:48:48 -110.880149 0.000000 BFGS: 130 11:48:48 -110.880149 0.000000 BFGS: 131 11:48:48 -110.880149 0.000000 BFGS: 132 11:48:48 -110.880149 0.000000 BFGS: 133 11:48:48 -110.880149 0.000000 BFGS: 134 11:48:48 -110.880149 0.000000 BFGS: 135 11:48:48 -110.880149 0.000000 BFGS: 136 11:48:48 -110.880149 0.000000 BFGS: 137 11:48:48 -110.880149 0.000000 BFGS: 138 11:48:48 -110.880149 0.000000 BFGS: 139 11:48:48 -110.880149 0.000000 BFGS: 140 11:48:48 -110.880149 0.000000 BFGS: 141 11:48:48 -110.880149 0.000000 BFGS: 142 11:48:48 -110.880149 0.000000 BFGS: 143 11:48:48 -110.880149 0.000000 BFGS: 144 11:48:48 -110.880149 0.000000 BFGS: 145 11:48:48 -110.880149 0.000000 BFGS: 146 11:48:48 -110.880149 0.000000 BFGS: 147 11:48:48 -110.880149 0.000000 BFGS: 148 11:48:48 -110.880149 0.000000 BFGS: 149 11:48:48 -110.880149 0.000000 BFGS: 150 11:48:48 -110.880149 0.000000 BFGS: 151 11:48:48 -110.880149 0.000000 BFGS: 152 11:48:48 -110.880149 0.000000 BFGS: 153 11:48:48 -110.880149 0.000000 BFGS: 154 11:48:48 -110.880149 0.000000 BFGS: 155 11:48:48 -110.880149 0.000000 BFGS: 156 11:48:48 -110.880149 0.000000 BFGS: 157 11:48:48 -110.880149 0.000000 BFGS: 158 11:48:48 -110.880149 0.000000 BFGS: 159 11:48:48 -110.880149 0.000000 BFGS: 160 11:48:48 -110.880149 0.000000 BFGS: 161 11:48:48 -110.880149 0.000000 BFGS: 162 11:48:48 -110.880149 0.000000 BFGS: 163 11:48:48 -110.880149 0.000000 BFGS: 164 11:48:48 -110.880149 0.000000 BFGS: 165 11:48:48 -110.880149 0.000000 BFGS: 166 11:48:48 -110.880149 0.000000 BFGS: 167 11:48:48 -110.880149 0.000000 BFGS: 168 11:48:48 -110.880149 0.000000 BFGS: 169 11:48:48 -110.880149 0.000000 BFGS: 170 11:48:48 -110.880149 0.000000 BFGS: 171 11:48:48 -110.880149 0.000000 BFGS: 172 11:48:48 -110.880149 0.000000 BFGS: 173 11:48:48 -110.880149 0.000000 BFGS: 174 11:48:48 -110.880149 0.000000 BFGS: 175 11:48:48 -110.880149 0.000000 BFGS: 176 11:48:48 -110.880149 0.000000 BFGS: 177 11:48:48 -110.880149 0.000000 BFGS: 178 11:48:48 -110.880149 0.000000 BFGS: 179 11:48:48 -110.880149 0.000000 BFGS: 180 11:48:48 -110.880149 0.000000 BFGS: 181 11:48:48 -110.880149 0.000000 BFGS: 182 11:48:48 -110.880149 0.000000 BFGS: 183 11:48:48 -110.880149 0.000000 BFGS: 184 11:48:48 -110.880149 0.000000 BFGS: 185 11:48:48 -110.880149 0.000000 BFGS: 186 11:48:48 -110.880149 0.000000 BFGS: 187 11:48:48 -110.880149 0.000000 BFGS: 188 11:48:48 -110.880149 0.000000 BFGS: 189 11:48:48 -110.880149 0.000000 BFGS: 190 11:48:48 -110.880149 0.000000 BFGS: 191 11:48:48 -110.880149 0.000000 BFGS: 192 11:48:48 -110.880149 0.000000 BFGS: 193 11:48:48 -110.880149 0.000000 BFGS: 194 11:48:48 -110.880149 0.000000 BFGS: 195 11:48:48 -110.880149 0.000000 BFGS: 196 11:48:48 -110.880149 0.000000 BFGS: 197 11:48:48 -110.880149 0.000000 BFGS: 198 11:48:48 -110.880149 0.000000 BFGS: 199 11:48:48 -110.880149 0.000000 BFGS: 200 11:48:48 -110.880149 0.000000 BFGS: 201 11:48:48 -110.880149 0.000000 BFGS: 202 11:48:48 -110.880149 0.000000 BFGS: 203 11:48:48 -110.880149 0.000000 BFGS: 204 11:48:48 -110.880149 0.000000 BFGS: 205 11:48:48 -110.880149 0.000000 BFGS: 206 11:48:48 -110.880149 0.000000 BFGS: 207 11:48:48 -110.880149 0.000000 BFGS: 208 11:48:48 -110.880149 0.000000 BFGS: 209 11:48:48 -110.880149 0.000000 BFGS: 210 11:48:48 -110.880149 0.000000 BFGS: 211 11:48:48 -110.880149 0.000000 BFGS: 212 11:48:48 -110.880149 0.000000 BFGS: 213 11:48:48 -110.880149 0.000000 BFGS: 214 11:48:48 -110.880149 0.000000 BFGS: 215 11:48:48 -110.880149 0.000000 BFGS: 216 11:48:48 -110.880149 0.000000 BFGS: 217 11:48:48 -110.880149 0.000000 BFGS: 218 11:48:48 -110.880149 0.000000 BFGS: 219 11:48:48 -110.880149 0.000000 BFGS: 220 11:48:48 -110.880149 0.000000 BFGS: 221 11:48:48 -110.880149 0.000000 BFGS: 222 11:48:48 -110.880149 0.000000 BFGS: 223 11:48:48 -110.880149 0.000000 BFGS: 224 11:48:48 -110.880149 0.000000 BFGS: 225 11:48:48 -110.880149 0.000000 BFGS: 226 11:48:48 -110.880149 0.000000 BFGS: 227 11:48:48 -110.880149 0.000000 BFGS: 228 11:48:48 -110.880149 0.000000 BFGS: 229 11:48:48 -110.880149 0.000000 BFGS: 230 11:48:48 -110.880149 0.000000 BFGS: 231 11:48:48 -110.880149 0.000000 BFGS: 232 11:48:48 -110.880149 0.000000 BFGS: 233 11:48:48 -110.880149 0.000000 BFGS: 234 11:48:48 -110.880149 0.000000 BFGS: 235 11:48:48 -110.880149 0.000000 BFGS: 236 11:48:48 -110.880149 0.000000 BFGS: 237 11:48:48 -110.880149 0.000000 BFGS: 238 11:48:48 -110.880149 0.000000 BFGS: 239 11:48:48 -110.880149 0.000000 BFGS: 240 11:48:48 -110.880149 0.000000 BFGS: 241 11:48:48 -110.880149 0.000000 BFGS: 242 11:48:48 -110.880149 0.000000 BFGS: 243 11:48:48 -110.880149 0.000000 BFGS: 244 11:48:48 -110.880149 0.000000 BFGS: 245 11:48:48 -110.880149 0.000000 BFGS: 246 11:48:48 -110.880149 0.000000 BFGS: 247 11:48:48 -110.880149 0.000000 BFGS: 248 11:48:48 -110.880149 0.000000 BFGS: 249 11:48:48 -110.880149 0.000000 BFGS: 250 11:48:48 -110.880149 0.000000 BFGS: 251 11:48:48 -110.880149 0.000000 BFGS: 252 11:48:48 -110.880149 0.000000 BFGS: 253 11:48:48 -110.880149 0.000000 BFGS: 254 11:48:48 -110.880149 0.000000 BFGS: 255 11:48:48 -110.880149 0.000000 BFGS: 256 11:48:48 -110.880149 0.000000 BFGS: 257 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0.000000 BFGS: 1299 11:48:56 -110.880149 0.000000 BFGS: 1300 11:48:56 -110.880149 0.000000 BFGS: 1301 11:48:56 -110.880149 0.000000 BFGS: 1302 11:48:56 -110.880149 0.000000 BFGS: 1303 11:48:56 -110.880149 0.000000 BFGS: 1304 11:48:56 -110.880149 0.000000 BFGS: 1305 11:48:56 -110.880149 0.000000 BFGS: 1306 11:48:56 -110.880149 0.000000 BFGS: 1307 11:48:56 -110.880149 0.000000 BFGS: 1308 11:48:56 -110.880149 0.000000 BFGS: 1309 11:48:56 -110.880149 0.000000 BFGS: 1310 11:48:56 -110.880149 0.000000 BFGS: 1311 11:48:56 -110.880149 0.000000 BFGS: 1312 11:48:56 -110.880149 0.000000 BFGS: 1313 11:48:56 -110.880149 0.000000 BFGS: 1314 11:48:56 -110.880149 0.000000 BFGS: 1315 11:48:56 -110.880149 0.000000 BFGS: 1316 11:48:56 -110.880149 0.000000 BFGS: 1317 11:48:56 -110.880149 0.000000 BFGS: 1318 11:48:56 -110.880149 0.000000 BFGS: 1319 11:48:56 -110.880149 0.000000 BFGS: 1320 11:48:56 -110.880149 0.000000 BFGS: 1321 11:48:56 -110.880149 0.000000 BFGS: 1322 11:48:56 -110.880149 0.000000 BFGS: 1323 11:48:56 -110.880149 0.000000 BFGS: 1324 11:48:56 -110.880149 0.000000 BFGS: 1325 11:48:56 -110.880149 0.000000 BFGS: 1326 11:48:56 -110.880149 0.000000 BFGS: 1327 11:48:56 -110.880149 0.000000 BFGS: 1328 11:48:56 -110.880149 0.000000 BFGS: 1329 11:48:56 -110.880149 0.000000 BFGS: 1330 11:48:56 -110.880149 0.000000 BFGS: 1331 11:48:56 -110.880149 0.000000 BFGS: 1332 11:48:56 -110.880149 0.000000 BFGS: 1333 11:48:56 -110.880149 0.000000 BFGS: 1334 11:48:56 -110.880149 0.000000 BFGS: 1335 11:48:56 -110.880149 0.000000 BFGS: 1336 11:48:56 -110.880149 0.000000 BFGS: 1337 11:48:56 -110.880149 0.000000 BFGS: 1338 11:48:56 -110.880149 0.000000 BFGS: 1339 11:48:56 -110.880149 0.000000 BFGS: 1340 11:48:56 -110.880149 0.000000 BFGS: 1341 11:48:56 -110.880149 0.000000 BFGS: 1342 11:48:56 -110.880149 0.000000 BFGS: 1343 11:48:56 -110.880149 0.000000 BFGS: 1344 11:48:56 -110.880149 0.000000 BFGS: 1345 11:48:56 -110.880149 0.000000 BFGS: 1346 11:48:56 -110.880149 0.000000 BFGS: 1347 11:48:57 -110.880149 0.000000 BFGS: 1348 11:48:57 -110.880149 0.000000 BFGS: 1349 11:48:57 -110.880149 0.000000 BFGS: 1350 11:48:57 -110.880149 0.000000 BFGS: 1351 11:48:57 -110.880149 0.000000 BFGS: 1352 11:48:57 -110.880149 0.000000 BFGS: 1353 11:48:57 -110.880149 0.000000 BFGS: 1354 11:48:57 -110.880149 0.000000 BFGS: 1355 11:48:57 -110.880149 0.000000 BFGS: 1356 11:48:57 -110.880149 0.000000 BFGS: 1357 11:48:57 -110.880149 0.000000 BFGS: 1358 11:48:57 -110.880149 0.000000 BFGS: 1359 11:48:57 -110.880149 0.000000 Minimization converged after 1359 steps. Maximum force component: 9.918067020442404e-09 eV/Angstrom Maximum stress component: 1.4156121156405657e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.83994821e-37 0.00000000e+00 2.08334685e-01] [0.00000000e+00 0.00000000e+00 3.75001352e-01] [0.00000000e+00 1.31082902e-36 4.86112463e-01] [1.44358560e-36 0.00000000e+00 7.08334684e-01] [0.00000000e+00 1.10159548e-36 9.30556906e-01] [1.29248998e-36 0.00000000e+00 4.16680170e-02] [3.33333333e-01 6.66666667e-01 8.75001350e-01] [3.33333333e-01 6.66666667e-01 7.63890239e-01] [3.33333333e-01 6.66666667e-01 5.97223574e-01] [3.33333333e-01 6.66666667e-01 4.30556907e-01] [3.33333333e-01 6.66666667e-01 2.63890240e-01] [3.33333333e-01 6.66666667e-01 9.72235728e-02] [6.66666667e-01 3.33333333e-01 3.19445796e-01] [6.66666667e-01 3.33333333e-01 9.86112461e-01] [6.66666667e-01 3.33333333e-01 8.19445795e-01] [6.66666667e-01 3.33333333e-01 6.52779129e-01] [6.66666667e-01 3.33333333e-01 5.41668018e-01] [6.66666667e-01 3.33333333e-01 1.52779129e-01] [0.00000000e+00 2.53292343e-37 1.35030514e-06] [1.26783088e-37 0.00000000e+00 8.88890239e-01] [8.27591537e-37 0.00000000e+00 6.66668018e-01] [1.98680476e-37 1.11775039e-37 4.44445796e-01] [4.86254125e-37 4.67045678e-37 3.33334685e-01] [0.00000000e+00 4.63464094e-37 1.66668018e-01] [3.33333333e-01 6.66666667e-01 8.33334684e-01] [3.33333333e-01 6.66666667e-01 7.22223573e-01] [3.33333333e-01 6.66666667e-01 5.55556907e-01] [3.33333333e-01 6.66666667e-01 3.88890241e-01] [3.33333333e-01 6.66666667e-01 2.22223574e-01] [3.33333333e-01 6.66666667e-01 5.55569061e-02] [6.66666667e-01 3.33333333e-01 1.11112462e-01] [6.66666667e-01 3.33333333e-01 2.77779129e-01] [6.66666667e-01 3.33333333e-01 5.00001352e-01] [6.66666667e-01 3.33333333e-01 6.11112462e-01] [6.66666667e-01 3.33333333e-01 7.77779128e-01] [6.66666667e-01 3.33333333e-01 9.44445795e-01]] cellpar = Cell([[3.822618442370161, 3.787618306428663e-19, -6.459488880784761e-36], [-1.9113092211850804, 3.3104846800674608, -1.2909426855011083e-35], [-9.494050534250807e-35, -2.7407796711075702e-34, 56.180787995603616]]) forces = [[ 3.21654853e-29 -2.78561274e-29 -2.04317549e-09] [ 1.67606459e-44 4.83852887e-44 -9.91806702e-09] [-9.42348201e-32 3.46204477e-44 -7.09653745e-09] [-3.28711291e-45 -9.48936623e-45 1.94514020e-09] [-7.53878561e-31 8.70503980e-31 8.83094228e-09] [-1.17271944e-44 -3.38545239e-44 6.93953568e-09] [-1.65189330e-44 -4.76875023e-44 9.77503403e-09] [-6.90014637e-45 -1.99196126e-44 4.08314300e-09] [ 6.01281327e-45 1.73580247e-44 -3.55806604e-09] [ 1.36569287e-44 3.94253565e-44 -8.08145075e-09] [ 4.95973504e-45 1.43179573e-44 -2.93490983e-09] [-5.76727890e-45 -1.66492065e-44 3.41277174e-09] [ 7.24268838e-45 2.09084763e-44 -4.28584132e-09] [-2.01034283e-30 1.74100796e-30 4.92912172e-09] [-8.11054481e-45 -2.34138382e-44 4.79939302e-09] [-2.01034283e-30 1.74100796e-30 -8.18129357e-10] [ 1.29772591e-44 3.74632595e-44 -7.67925807e-09] [ 4.02068566e-30 -3.48201592e-30 5.41690045e-10] [ 1.50775712e-30 -1.74100796e-30 6.67852194e-09] [ 3.21654853e-29 -2.78561274e-29 8.69508599e-09] [-8.48163072e-46 -2.44851036e-45 5.01898210e-10] [ 3.21654853e-29 -2.78561274e-29 -6.21628359e-09] [ 1.33552188e-44 3.85543685e-44 -7.90291472e-09] [ 1.59688681e-45 4.60995535e-45 -9.44953463e-10] [-3.21654853e-29 2.78561274e-29 8.19988800e-09] [-3.21654853e-29 2.78561274e-29 4.33516599e-09] [ 9.29789479e-45 2.68415266e-44 -5.50200416e-09] [ 1.32749555e-44 3.83226611e-44 -7.85541910e-09] [-3.21654853e-29 2.78561274e-29 -3.14361832e-09] [-3.21654853e-29 2.78561274e-29 5.79894268e-09] [-3.24846153e-45 -9.37778591e-45 1.92226835e-09] [ 8.12426309e-45 2.34534407e-44 -4.80751077e-09] [ 2.01034283e-30 -1.74100796e-30 -7.05444406e-09] [ 3.49280490e-45 1.00831659e-44 -2.06685788e-09] [-7.08473919e-45 -2.04525024e-44 4.19237531e-09] [-1.06946381e-44 -3.08736998e-44 6.32852323e-09]] stress = [-1.27654420e-11 -1.27654420e-11 1.41561212e-11 4.25616726e-42 1.47437960e-42 -1.80041709e-27] energy per atom = -3.080004130545882 =============================================== 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 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4