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 15:34:35 -110.816192 0.2041 BFGS: 1 15:34:35 -110.817995 0.1993 BFGS: 2 15:34:35 -110.840289 0.1806 BFGS: 3 15:34:35 -110.854394 0.2061 BFGS: 4 15:34:35 -110.865750 0.2159 BFGS: 5 15:34:35 -110.874839 0.1599 BFGS: 6 15:34:35 -110.878447 0.0755 BFGS: 7 15:34:35 -110.879297 0.0417 BFGS: 8 15:34:35 -110.879667 0.0295 BFGS: 9 15:34:35 -110.879862 0.0264 BFGS: 10 15:34:36 -110.880020 0.0222 BFGS: 11 15:34:36 -110.880087 0.0153 BFGS: 12 15:34:36 -110.880111 0.0095 BFGS: 13 15:34:36 -110.880121 0.0068 BFGS: 14 15:34:36 -110.880126 0.0040 BFGS: 15 15:34:36 -110.880130 0.0051 BFGS: 16 15:34:36 -110.880133 0.0051 BFGS: 17 15:34:36 -110.880135 0.0034 BFGS: 18 15:34:36 -110.880136 0.0016 BFGS: 19 15:34:36 -110.880137 0.0015 BFGS: 20 15:34:36 -110.880137 0.0015 BFGS: 21 15:34:36 -110.880137 0.0017 BFGS: 22 15:34:36 -110.880138 0.0017 BFGS: 23 15:34:36 -110.880138 0.0016 BFGS: 24 15:34:36 -110.880138 0.0015 BFGS: 25 15:34:37 -110.880139 0.0013 BFGS: 26 15:34:37 -110.880139 0.0013 BFGS: 27 15:34:37 -110.880140 0.0021 BFGS: 28 15:34:37 -110.880141 0.0029 BFGS: 29 15:34:37 -110.880142 0.0028 BFGS: 30 15:34:37 -110.880143 0.0019 BFGS: 31 15:34:37 -110.880143 0.0018 BFGS: 32 15:34:37 -110.880144 0.0019 BFGS: 33 15:34:37 -110.880145 0.0023 BFGS: 34 15:34:37 -110.880146 0.0022 BFGS: 35 15:34:37 -110.880147 0.0016 BFGS: 36 15:34:37 -110.880147 0.0012 BFGS: 37 15:34:37 -110.880148 0.0012 BFGS: 38 15:34:37 -110.880148 0.0012 BFGS: 39 15:34:37 -110.880148 0.0012 BFGS: 40 15:34:37 -110.880148 0.0013 BFGS: 41 15:34:37 -110.880149 0.0009 BFGS: 42 15:34:37 -110.880149 0.0004 BFGS: 43 15:34:37 -110.880149 0.0003 BFGS: 44 15:34:37 -110.880149 0.0003 BFGS: 45 15:34:37 -110.880149 0.0003 BFGS: 46 15:34:37 -110.880149 0.0003 BFGS: 47 15:34:37 -110.880149 0.0002 BFGS: 48 15:34:37 -110.880149 0.0002 BFGS: 49 15:34:37 -110.880149 0.0002 BFGS: 50 15:34:37 -110.880149 0.0002 BFGS: 51 15:34:37 -110.880149 0.0002 BFGS: 52 15:34:37 -110.880149 0.0001 BFGS: 53 15:34:37 -110.880149 0.0001 BFGS: 54 15:34:37 -110.880149 0.0000 BFGS: 55 15:34:37 -110.880149 0.0000 BFGS: 56 15:34:37 -110.880149 0.0000 BFGS: 57 15:34:37 -110.880149 0.0000 BFGS: 58 15:34:37 -110.880149 0.0000 BFGS: 59 15:34:37 -110.880149 0.0000 BFGS: 60 15:34:37 -110.880149 0.0000 BFGS: 61 15:34:37 -110.880149 0.0000 BFGS: 62 15:34:37 -110.880149 0.0000 BFGS: 63 15:34:37 -110.880149 0.0000 BFGS: 64 15:34:37 -110.880149 0.0000 BFGS: 65 15:34:37 -110.880149 0.0000 BFGS: 66 15:34:38 -110.880149 0.0000 BFGS: 67 15:34:38 -110.880149 0.0000 BFGS: 68 15:34:38 -110.880149 0.0000 BFGS: 69 15:34:38 -110.880149 0.0000 BFGS: 70 15:34:38 -110.880149 0.0000 BFGS: 71 15:34:38 -110.880149 0.0000 BFGS: 72 15:34:38 -110.880149 0.0000 BFGS: 73 15:34:38 -110.880149 0.0000 BFGS: 74 15:34:38 -110.880149 0.0000 BFGS: 75 15:34:38 -110.880149 0.0000 BFGS: 76 15:34:38 -110.880149 0.0000 BFGS: 77 15:34:38 -110.880149 0.0000 BFGS: 78 15:34:38 -110.880149 0.0000 BFGS: 79 15:34:38 -110.880149 0.0000 BFGS: 80 15:34:38 -110.880149 0.0000 BFGS: 81 15:34:38 -110.880149 0.0000 BFGS: 82 15:34:38 -110.880149 0.0000 BFGS: 83 15:34:38 -110.880149 0.0000 BFGS: 84 15:34:38 -110.880149 0.0000 BFGS: 85 15:34:38 -110.880149 0.0000 BFGS: 86 15:34:38 -110.880149 0.0000 BFGS: 87 15:34:38 -110.880149 0.0000 BFGS: 88 15:34:38 -110.880149 0.0000 BFGS: 89 15:34:38 -110.880149 0.0000 BFGS: 90 15:34:38 -110.880149 0.0000 BFGS: 91 15:34:38 -110.880149 0.0000 BFGS: 92 15:34:38 -110.880149 0.0000 BFGS: 93 15:34:38 -110.880149 0.0000 BFGS: 94 15:34:38 -110.880149 0.0000 BFGS: 95 15:34:38 -110.880149 0.0000 BFGS: 96 15:34:38 -110.880149 0.0000 BFGS: 97 15:34:38 -110.880149 0.0000 BFGS: 98 15:34:38 -110.880149 0.0000 BFGS: 99 15:34:38 -110.880149 0.0000 BFGS: 100 15:34:38 -110.880149 0.0000 BFGS: 101 15:34:38 -110.880149 0.0000 BFGS: 102 15:34:38 -110.880149 0.0000 BFGS: 103 15:34:38 -110.880149 0.0000 BFGS: 104 15:34:38 -110.880149 0.0000 BFGS: 105 15:34:38 -110.880149 0.0000 BFGS: 106 15:34:38 -110.880149 0.0000 BFGS: 107 15:34:38 -110.880149 0.0000 BFGS: 108 15:34:38 -110.880149 0.0000 BFGS: 109 15:34:38 -110.880149 0.0000 BFGS: 110 15:34:38 -110.880149 0.0000 BFGS: 111 15:34:38 -110.880149 0.0000 BFGS: 112 15:34:38 -110.880149 0.0000 BFGS: 113 15:34:38 -110.880149 0.0000 BFGS: 114 15:34:38 -110.880149 0.0000 BFGS: 115 15:34:38 -110.880149 0.0000 BFGS: 116 15:34:38 -110.880149 0.0000 BFGS: 117 15:34:38 -110.880149 0.0000 BFGS: 118 15:34:38 -110.880149 0.0000 BFGS: 119 15:34:38 -110.880149 0.0000 BFGS: 120 15:34:38 -110.880149 0.0000 BFGS: 121 15:34:38 -110.880149 0.0000 BFGS: 122 15:34:38 -110.880149 0.0000 BFGS: 123 15:34:38 -110.880149 0.0000 BFGS: 124 15:34:39 -110.880149 0.0000 BFGS: 125 15:34:39 -110.880149 0.0000 BFGS: 126 15:34:39 -110.880149 0.0000 BFGS: 127 15:34:39 -110.880149 0.0000 BFGS: 128 15:34:39 -110.880149 0.0000 BFGS: 129 15:34:39 -110.880149 0.0000 BFGS: 130 15:34:39 -110.880149 0.0000 BFGS: 131 15:34:39 -110.880149 0.0000 BFGS: 132 15:34:39 -110.880149 0.0000 BFGS: 133 15:34:39 -110.880149 0.0000 BFGS: 134 15:34:39 -110.880149 0.0000 BFGS: 135 15:34:39 -110.880149 0.0000 BFGS: 136 15:34:39 -110.880149 0.0000 BFGS: 137 15:34:39 -110.880149 0.0000 BFGS: 138 15:34:39 -110.880149 0.0000 BFGS: 139 15:34:39 -110.880149 0.0000 BFGS: 140 15:34:39 -110.880149 0.0000 BFGS: 141 15:34:39 -110.880149 0.0000 BFGS: 142 15:34:39 -110.880149 0.0000 BFGS: 143 15:34:39 -110.880149 0.0000 BFGS: 144 15:34:39 -110.880149 0.0000 BFGS: 145 15:34:39 -110.880149 0.0000 BFGS: 146 15:34:39 -110.880149 0.0000 BFGS: 147 15:34:39 -110.880149 0.0000 BFGS: 148 15:34:39 -110.880149 0.0000 BFGS: 149 15:34:39 -110.880149 0.0000 BFGS: 150 15:34:39 -110.880149 0.0000 BFGS: 151 15:34:39 -110.880149 0.0000 BFGS: 152 15:34:39 -110.880149 0.0000 BFGS: 153 15:34:39 -110.880149 0.0000 BFGS: 154 15:34:39 -110.880149 0.0000 BFGS: 155 15:34:39 -110.880149 0.0000 BFGS: 156 15:34:39 -110.880149 0.0000 BFGS: 157 15:34:39 -110.880149 0.0000 BFGS: 158 15:34:39 -110.880149 0.0000 BFGS: 159 15:34:40 -110.880149 0.0000 BFGS: 160 15:34:40 -110.880149 0.0000 BFGS: 161 15:34:40 -110.880149 0.0000 BFGS: 162 15:34:40 -110.880149 0.0000 BFGS: 163 15:34:40 -110.880149 0.0000 BFGS: 164 15:34:40 -110.880149 0.0000 BFGS: 165 15:34:40 -110.880149 0.0000 BFGS: 166 15:34:40 -110.880149 0.0000 BFGS: 167 15:34:40 -110.880149 0.0000 BFGS: 168 15:34:40 -110.880149 0.0000 BFGS: 169 15:34:40 -110.880149 0.0000 BFGS: 170 15:34:40 -110.880149 0.0000 BFGS: 171 15:34:40 -110.880149 0.0000 BFGS: 172 15:34:40 -110.880149 0.0000 BFGS: 173 15:34:40 -110.880149 0.0000 BFGS: 174 15:34:40 -110.880149 0.0000 BFGS: 175 15:34:40 -110.880149 0.0000 BFGS: 176 15:34:40 -110.880149 0.0000 BFGS: 177 15:34:40 -110.880149 0.0000 BFGS: 178 15:34:40 -110.880149 0.0000 BFGS: 179 15:34:40 -110.880149 0.0000 BFGS: 180 15:34:40 -110.880149 0.0000 BFGS: 181 15:34:40 -110.880149 0.0000 BFGS: 182 15:34:40 -110.880149 0.0000 BFGS: 183 15:34:40 -110.880149 0.0000 BFGS: 184 15:34:40 -110.880149 0.0000 BFGS: 185 15:34:40 -110.880149 0.0000 BFGS: 186 15:34:40 -110.880149 0.0000 BFGS: 187 15:34:40 -110.880149 0.0000 BFGS: 188 15:34:40 -110.880149 0.0000 BFGS: 189 15:34:41 -110.880149 0.0000 BFGS: 190 15:34:41 -110.880149 0.0000 BFGS: 191 15:34:41 -110.880149 0.0000 BFGS: 192 15:34:41 -110.880149 0.0000 BFGS: 193 15:34:41 -110.880149 0.0000 BFGS: 194 15:34:41 -110.880149 0.0000 BFGS: 195 15:34:41 -110.880149 0.0000 BFGS: 196 15:34:41 -110.880149 0.0000 BFGS: 197 15:34:41 -110.880149 0.0000 BFGS: 198 15:34:41 -110.880149 0.0000 BFGS: 199 15:34:41 -110.880149 0.0000 BFGS: 200 15:34:41 -110.880149 0.0000 BFGS: 201 15:34:41 -110.880149 0.0000 BFGS: 202 15:34:41 -110.880149 0.0000 BFGS: 203 15:34:41 -110.880149 0.0000 BFGS: 204 15:34:41 -110.880149 0.0000 BFGS: 205 15:34:41 -110.880149 0.0000 BFGS: 206 15:34:41 -110.880149 0.0000 BFGS: 207 15:34:41 -110.880149 0.0000 BFGS: 208 15:34:41 -110.880149 0.0000 BFGS: 209 15:34:41 -110.880149 0.0000 BFGS: 210 15:34:41 -110.880149 0.0000 BFGS: 211 15:34:41 -110.880149 0.0000 BFGS: 212 15:34:42 -110.880149 0.0000 BFGS: 213 15:34:42 -110.880149 0.0000 BFGS: 214 15:34:42 -110.880149 0.0000 BFGS: 215 15:34:42 -110.880149 0.0000 BFGS: 216 15:34:42 -110.880149 0.0000 BFGS: 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0.0000 BFGS: 1415 15:35:22 -110.880149 0.0000 BFGS: 1416 15:35:22 -110.880149 0.0000 BFGS: 1417 15:35:22 -110.880149 0.0000 BFGS: 1418 15:35:22 -110.880149 0.0000 BFGS: 1419 15:35:22 -110.880149 0.0000 BFGS: 1420 15:35:22 -110.880149 0.0000 BFGS: 1421 15:35:22 -110.880149 0.0000 BFGS: 1422 15:35:22 -110.880149 0.0000 BFGS: 1423 15:35:22 -110.880149 0.0000 BFGS: 1424 15:35:22 -110.880149 0.0000 BFGS: 1425 15:35:22 -110.880149 0.0000 BFGS: 1426 15:35:22 -110.880149 0.0000 BFGS: 1427 15:35:22 -110.880149 0.0000 BFGS: 1428 15:35:22 -110.880149 0.0000 BFGS: 1429 15:35:22 -110.880149 0.0000 BFGS: 1430 15:35:22 -110.880149 0.0000 BFGS: 1431 15:35:22 -110.880149 0.0000 BFGS: 1432 15:35:22 -110.880149 0.0000 BFGS: 1433 15:35:22 -110.880149 0.0000 BFGS: 1434 15:35:22 -110.880149 0.0000 BFGS: 1435 15:35:22 -110.880149 0.0000 BFGS: 1436 15:35:22 -110.880149 0.0000 BFGS: 1437 15:35:22 -110.880149 0.0000 BFGS: 1438 15:35:23 -110.880149 0.0000 BFGS: 1439 15:35:23 -110.880149 0.0000 BFGS: 1440 15:35:23 -110.880149 0.0000 BFGS: 1441 15:35:23 -110.880149 0.0000 BFGS: 1442 15:35:23 -110.880149 0.0000 BFGS: 1443 15:35:23 -110.880149 0.0000 BFGS: 1444 15:35:23 -110.880149 0.0000 BFGS: 1445 15:35:23 -110.880149 0.0000 BFGS: 1446 15:35:23 -110.880149 0.0000 BFGS: 1447 15:35:23 -110.880149 0.0000 BFGS: 1448 15:35:23 -110.880149 0.0000 BFGS: 1449 15:35:23 -110.880149 0.0000 BFGS: 1450 15:35:23 -110.880149 0.0000 BFGS: 1451 15:35:23 -110.880149 0.0000 BFGS: 1452 15:35:23 -110.880149 0.0000 BFGS: 1453 15:35:23 -110.880149 0.0000 BFGS: 1454 15:35:23 -110.880149 0.0000 BFGS: 1455 15:35:23 -110.880149 0.0000 BFGS: 1456 15:35:23 -110.880149 0.0000 BFGS: 1457 15:35:23 -110.880149 0.0000 BFGS: 1458 15:35:23 -110.880149 0.0000 BFGS: 1459 15:35:23 -110.880149 0.0000 BFGS: 1460 15:35:23 -110.880149 0.0000 BFGS: 1461 15:35:23 -110.880149 0.0000 BFGS: 1462 15:35:23 -110.880149 0.0000 BFGS: 1463 15:35:23 -110.880149 0.0000 BFGS: 1464 15:35:23 -110.880149 0.0000 BFGS: 1465 15:35:23 -110.880149 0.0000 BFGS: 1466 15:35:23 -110.880149 0.0000 BFGS: 1467 15:35:23 -110.880149 0.0000 BFGS: 1468 15:35:23 -110.880149 0.0000 BFGS: 1469 15:35:23 -110.880149 0.0000 BFGS: 1470 15:35:23 -110.880149 0.0000 BFGS: 1471 15:35:23 -110.880149 0.0000 BFGS: 1472 15:35:24 -110.880149 0.0000 BFGS: 1473 15:35:24 -110.880149 0.0000 BFGS: 1474 15:35:24 -110.880149 0.0000 BFGS: 1475 15:35:24 -110.880149 0.0000 BFGS: 1476 15:35:24 -110.880149 0.0000 BFGS: 1477 15:35:24 -110.880149 0.0000 BFGS: 1478 15:35:24 -110.880149 0.0000 BFGS: 1479 15:35:24 -110.880149 0.0000 BFGS: 1480 15:35:24 -110.880149 0.0000 BFGS: 1481 15:35:24 -110.880149 0.0000 BFGS: 1482 15:35:24 -110.880149 0.0000 BFGS: 1483 15:35:24 -110.880149 0.0000 BFGS: 1484 15:35:24 -110.880149 0.0000 BFGS: 1485 15:35:24 -110.880149 0.0000 BFGS: 1486 15:35:24 -110.880149 0.0000 BFGS: 1487 15:35:24 -110.880149 0.0000 BFGS: 1488 15:35:24 -110.880149 0.0000 BFGS: 1489 15:35:24 -110.880149 0.0000 BFGS: 1490 15:35:24 -110.880149 0.0000 BFGS: 1491 15:35:24 -110.880149 0.0000 BFGS: 1492 15:35:24 -110.880149 0.0000 BFGS: 1493 15:35:24 -110.880149 0.0000 BFGS: 1494 15:35:24 -110.880149 0.0000 BFGS: 1495 15:35:24 -110.880149 0.0000 BFGS: 1496 15:35:24 -110.880149 0.0000 BFGS: 1497 15:35:24 -110.880149 0.0000 BFGS: 1498 15:35:24 -110.880149 0.0000 BFGS: 1499 15:35:24 -110.880149 0.0000 BFGS: 1500 15:35:24 -110.880149 0.0000 BFGS: 1501 15:35:24 -110.880149 0.0000 BFGS: 1502 15:35:24 -110.880149 0.0000 BFGS: 1503 15:35:24 -110.880149 0.0000 BFGS: 1504 15:35:24 -110.880149 0.0000 BFGS: 1505 15:35:24 -110.880149 0.0000 BFGS: 1506 15:35:24 -110.880149 0.0000 BFGS: 1507 15:35:25 -110.880149 0.0000 BFGS: 1508 15:35:25 -110.880149 0.0000 BFGS: 1509 15:35:25 -110.880149 0.0000 BFGS: 1510 15:35:25 -110.880149 0.0000 BFGS: 1511 15:35:25 -110.880149 0.0000 BFGS: 1512 15:35:25 -110.880149 0.0000 BFGS: 1513 15:35:25 -110.880149 0.0000 BFGS: 1514 15:35:25 -110.880149 0.0000 BFGS: 1515 15:35:25 -110.880149 0.0000 BFGS: 1516 15:35:25 -110.880149 0.0000 BFGS: 1517 15:35:25 -110.880149 0.0000 BFGS: 1518 15:35:25 -110.880149 0.0000 BFGS: 1519 15:35:25 -110.880149 0.0000 BFGS: 1520 15:35:25 -110.880149 0.0000 BFGS: 1521 15:35:25 -110.880149 0.0000 BFGS: 1522 15:35:25 -110.880149 0.0000 BFGS: 1523 15:35:25 -110.880149 0.0000 BFGS: 1524 15:35:25 -110.880149 0.0000 BFGS: 1525 15:35:25 -110.880149 0.0000 BFGS: 1526 15:35:25 -110.880149 0.0000 BFGS: 1527 15:35:25 -110.880149 0.0000 BFGS: 1528 15:35:25 -110.880149 0.0000 BFGS: 1529 15:35:25 -110.880149 0.0000 BFGS: 1530 15:35:25 -110.880149 0.0000 Minimization converged after 1530 steps. Maximum force component: 9.924881092779643e-09 eV/Angstrom Maximum stress component: 1.8337779326715383e-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 3.91831450e-38 2.08334124e-01] [1.60588332e-36 0.00000000e+00 4.30556346e-01] [0.00000000e+00 5.74424906e-36 5.97223012e-01] [5.09451436e-38 0.00000000e+00 7.63889678e-01] [2.53251687e-36 0.00000000e+00 9.30556345e-01] [0.00000000e+00 7.60475442e-36 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] [4.26698898e-36 0.00000000e+00 7.90100509e-07] [5.92788562e-38 1.38794047e-37 8.88889679e-01] [0.00000000e+00 3.98611206e-36 7.22223012e-01] [0.00000000e+00 5.74803154e-37 5.55556346e-01] [0.00000000e+00 1.33210448e-36 3.88889680e-01] [0.00000000e+00 9.67813399e-37 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([[3.8226184422990466, -1.732914865141767e-18, 5.743467080926746e-37], [-1.9113092211495233, 3.3104846800058736, 1.1477172832628314e-36], [8.441658703152842e-36, 2.436896474876089e-35, 56.18078799740342]]) forces = [[ 3.21654853e-29 -2.78561274e-29 2.64621096e-10] [ 6.28232134e-32 -2.66572836e-45 -6.14556759e-09] [ 3.96817533e-46 1.14551332e-45 2.64089351e-09] [ 1.50775712e-30 -1.74100796e-30 8.20324998e-09] [-5.02585707e-31 4.35251990e-31 6.79665986e-09] [ 3.21654853e-29 -2.78561274e-29 2.04486147e-09] [ 7.59659351e-46 2.19294722e-45 5.05567240e-09] [ 9.77996382e-46 2.82323181e-45 6.50874542e-09] [ 3.21654853e-29 -2.78561274e-29 -1.79633247e-09] [-1.22301985e-45 -3.53055350e-45 -8.13942159e-09] [-1.09926498e-45 -3.17330403e-45 -7.31581020e-09] [-2.69982748e-46 -7.79372905e-46 -1.79678474e-09] [-1.49130088e-45 -4.30501398e-45 -9.92488109e-09] [-1.00517141e-30 8.70503980e-31 7.09316724e-10] [ 1.04784338e-45 3.02486268e-45 6.97358999e-09] [ 7.41994076e-46 2.14195197e-45 4.93810676e-09] [-4.76165448e-46 -1.37457097e-45 -3.16896845e-09] [-2.01034283e-30 1.74100796e-30 -4.52493777e-09] [ 7.53878561e-31 -8.70503980e-31 1.90780240e-09] [-3.21654853e-29 2.78561274e-29 3.87101912e-09] [ 9.21226978e-46 2.65935269e-45 6.13093461e-09] [-3.21654853e-29 2.78561274e-29 -2.83670469e-10] [-1.38910282e-45 -4.00999363e-45 -9.24473421e-09] [-1.00517141e-30 8.70503980e-31 -6.06991107e-09] [ 8.50200146e-46 2.45431592e-45 5.65823801e-09] [ 8.21637747e-46 2.37186340e-45 5.46815000e-09] [-3.21654853e-29 2.78561274e-29 -2.45465320e-09] [ 3.21654853e-29 -2.78561274e-29 -6.15742497e-09] [-3.21654853e-29 2.78561274e-29 -5.83698711e-09] [-3.21654853e-29 2.78561274e-29 3.17755754e-09] [-4.21525888e-46 -1.21684018e-45 -2.80533215e-09] [ 3.21654853e-29 -2.78561274e-29 -7.01073737e-09] [-7.31410818e-46 -2.11140074e-45 -4.86767323e-09] [ 9.68192756e-46 2.79493118e-45 6.44350049e-09] [ 1.29760893e-45 3.74587357e-45 8.63582558e-09] [-2.01034283e-30 1.74100796e-30 2.11508401e-09]] stress = [-1.83377793e-11 -1.83377793e-11 1.77142398e-11 -4.73557312e-43 -1.64045067e-43 3.65208773e-27] energy per atom = -3.080004130545881 =============================================== ==== 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 15:35:29 -110.816497 0.2013 BFGS: 1 15:35:29 -110.818221 0.1975 BFGS: 2 15:35:29 -110.842702 0.1630 BFGS: 3 15:35:29 -110.859577 0.1699 BFGS: 4 15:35:29 -110.870937 0.1855 BFGS: 5 15:35:29 -110.877504 0.1492 BFGS: 6 15:35:29 -110.879246 0.0889 BFGS: 7 15:35:29 -110.879771 0.0421 BFGS: 8 15:35:29 -110.879975 0.0241 BFGS: 9 15:35:29 -110.880033 0.0181 BFGS: 10 15:35:29 -110.880086 0.0191 BFGS: 11 15:35:30 -110.880122 0.0141 BFGS: 12 15:35:30 -110.880137 0.0069 BFGS: 13 15:35:30 -110.880141 0.0045 BFGS: 14 15:35:30 -110.880142 0.0028 BFGS: 15 15:35:30 -110.880144 0.0022 BFGS: 16 15:35:30 -110.880144 0.0024 BFGS: 17 15:35:30 -110.880145 0.0021 BFGS: 18 15:35:30 -110.880145 0.0011 BFGS: 19 15:35:30 -110.880146 0.0008 BFGS: 20 15:35:30 -110.880146 0.0008 BFGS: 21 15:35:30 -110.880146 0.0008 BFGS: 22 15:35:30 -110.880146 0.0008 BFGS: 23 15:35:30 -110.880146 0.0009 BFGS: 24 15:35:30 -110.880146 0.0008 BFGS: 25 15:35:30 -110.880146 0.0007 BFGS: 26 15:35:30 -110.880146 0.0006 BFGS: 27 15:35:30 -110.880146 0.0009 BFGS: 28 15:35:30 -110.880147 0.0013 BFGS: 29 15:35:30 -110.880147 0.0016 BFGS: 30 15:35:30 -110.880147 0.0013 BFGS: 31 15:35:30 -110.880147 0.0011 BFGS: 32 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0.0000 BFGS: 1212 15:35:48 -110.880149 0.0000 BFGS: 1213 15:35:48 -110.880149 0.0000 BFGS: 1214 15:35:48 -110.880149 0.0000 BFGS: 1215 15:35:48 -110.880149 0.0000 BFGS: 1216 15:35:48 -110.880149 0.0000 BFGS: 1217 15:35:48 -110.880149 0.0000 BFGS: 1218 15:35:48 -110.880149 0.0000 BFGS: 1219 15:35:48 -110.880149 0.0000 BFGS: 1220 15:35:48 -110.880149 0.0000 BFGS: 1221 15:35:48 -110.880149 0.0000 BFGS: 1222 15:35:48 -110.880149 0.0000 BFGS: 1223 15:35:48 -110.880149 0.0000 BFGS: 1224 15:35:48 -110.880149 0.0000 BFGS: 1225 15:35:48 -110.880149 0.0000 BFGS: 1226 15:35:48 -110.880149 0.0000 BFGS: 1227 15:35:48 -110.880149 0.0000 BFGS: 1228 15:35:48 -110.880149 0.0000 BFGS: 1229 15:35:48 -110.880149 0.0000 BFGS: 1230 15:35:48 -110.880149 0.0000 BFGS: 1231 15:35:48 -110.880149 0.0000 BFGS: 1232 15:35:48 -110.880149 0.0000 BFGS: 1233 15:35:48 -110.880149 0.0000 BFGS: 1234 15:35:48 -110.880149 0.0000 BFGS: 1235 15:35:48 -110.880149 0.0000 BFGS: 1236 15:35:48 -110.880149 0.0000 BFGS: 1237 15:35:48 -110.880149 0.0000 BFGS: 1238 15:35:48 -110.880149 0.0000 BFGS: 1239 15:35:48 -110.880149 0.0000 BFGS: 1240 15:35:48 -110.880149 0.0000 BFGS: 1241 15:35:48 -110.880149 0.0000 BFGS: 1242 15:35:48 -110.880149 0.0000 BFGS: 1243 15:35:48 -110.880149 0.0000 BFGS: 1244 15:35:48 -110.880149 0.0000 BFGS: 1245 15:35:48 -110.880149 0.0000 BFGS: 1246 15:35:48 -110.880149 0.0000 BFGS: 1247 15:35:48 -110.880149 0.0000 BFGS: 1248 15:35:48 -110.880149 0.0000 BFGS: 1249 15:35:48 -110.880149 0.0000 BFGS: 1250 15:35:48 -110.880149 0.0000 BFGS: 1251 15:35:48 -110.880149 0.0000 BFGS: 1252 15:35:48 -110.880149 0.0000 BFGS: 1253 15:35:48 -110.880149 0.0000 BFGS: 1254 15:35:48 -110.880149 0.0000 BFGS: 1255 15:35:48 -110.880149 0.0000 BFGS: 1256 15:35:48 -110.880149 0.0000 BFGS: 1257 15:35:48 -110.880149 0.0000 BFGS: 1258 15:35:48 -110.880149 0.0000 BFGS: 1259 15:35:48 -110.880149 0.0000 BFGS: 1260 15:35:48 -110.880149 0.0000 Minimization converged after 1260 steps. Maximum force component: 9.91832655589109e-09 eV/Angstrom Maximum stress component: 3.330283358965752e-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 0.00000000e+00 2.08334165e-01] [0.00000000e+00 2.32407827e-36 3.75000832e-01] [2.79390366e-38 4.14059467e-37 5.41667499e-01] [0.00000000e+00 8.41090697e-37 7.08334165e-01] [4.06364897e-38 0.00000000e+00 9.30556387e-01] [3.03906131e-39 0.00000000e+00 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] [9.33267229e-37 0.00000000e+00 8.31306215e-07] [5.27925886e-37 0.00000000e+00 8.88889720e-01] [1.47237776e-36 0.00000000e+00 6.66667499e-01] [0.00000000e+00 0.00000000e+00 5.00000832e-01] [0.00000000e+00 5.79279177e-37 3.33334165e-01] [5.66763030e-37 0.00000000e+00 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([[3.82261844222834, -4.766049362832278e-19, 1.0494470611718058e-32], [-1.91130922111417, 3.31048467994464, 2.0988941223924827e-32], [1.5424602619699809e-31, 4.45270075748665e-31, 56.180787998406444]]) forces = [[ 5.38557419e-43 1.55468188e-42 1.96157923e-10] [-1.93066450e-41 -5.57335026e-41 -7.03202901e-09] [-2.72310609e-41 -7.86093285e-41 -9.91832656e-09] [-6.70062433e-42 -1.93430429e-41 -2.44055788e-09] [ 1.44611137e-41 4.17456536e-41 5.26714874e-09] [ 2.31204930e-42 6.67431370e-42 8.42114087e-10] [ 5.02585707e-31 -4.35251990e-31 1.83952463e-09] [ 3.03266969e-42 8.75456630e-42 1.10458452e-09] [-6.06127703e-42 -1.74974056e-41 -2.20768942e-09] [ 3.75064500e-42 1.08271832e-41 1.36609154e-09] [ 1.18669740e-41 3.42570149e-41 4.32228931e-09] [ 1.28819105e-41 3.71868853e-41 4.69195806e-09] [-2.79460957e-42 -8.06734570e-42 -1.01787626e-09] [ 1.19703495e-41 3.45554344e-41 4.35994162e-09] [-1.38411793e-42 -3.99560567e-42 -5.04135102e-10] [-3.91285963e-42 -1.12954567e-41 -1.42517472e-09] [-1.59315512e-41 -4.59904425e-41 -5.80272388e-09] [ 1.37539873e-41 3.97043550e-41 5.00959322e-09] [ 1.19063262e-41 3.43706149e-41 4.33662251e-09] [ 7.87158002e-42 2.27233020e-41 2.86705323e-09] [-1.18827190e-41 -3.43024666e-41 -4.32802407e-09] [-1.80315185e-41 -5.20525281e-41 -6.56759168e-09] [-6.93858960e-42 -2.00299897e-41 -2.52723160e-09] [-4.44098942e-42 -1.28200366e-41 -1.61753461e-09] [ 4.12135658e-42 1.18973357e-41 1.50111524e-09] [ 1.61622102e-42 4.66562979e-42 5.88673645e-10] [-8.40704086e-42 -2.42690448e-41 -3.06208330e-09] [ 1.00517141e-30 -8.70503980e-31 -6.55298514e-09] [ 1.36537524e-42 3.94150015e-42 4.97308479e-10] [ 1.69377893e-41 4.88952028e-41 6.16922441e-09] [ 1.63505744e-41 4.72000589e-41 5.95534407e-09] [ 9.68606201e-42 2.79612621e-41 3.52793916e-09] [-6.37574976e-42 -1.84052105e-41 -2.32222933e-09] [-9.70127731e-42 -2.80051849e-41 -3.53348101e-09] [ 8.00785118e-42 2.31166831e-41 2.91668707e-09] [ 9.61018130e-42 2.77422133e-41 3.50030125e-09]] stress = [-3.33028336e-11 -3.33028336e-11 1.95655332e-11 -9.55699784e-39 -3.31064117e-39 5.04965755e-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. 0.20833261] [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 15:35:52 -110.816141 0.2045 BFGS: 1 15:35:53 -110.817973 0.1995 BFGS: 2 15:35:53 -110.839299 0.1854 BFGS: 3 15:35:53 -110.852668 0.2390 BFGS: 4 15:35:53 -110.864676 0.2377 BFGS: 5 15:35:53 -110.874906 0.1645 BFGS: 6 15:35:53 -110.878716 0.0704 BFGS: 7 15:35:53 -110.879379 0.0446 BFGS: 8 15:35:53 -110.879695 0.0304 BFGS: 9 15:35:53 -110.879870 0.0272 BFGS: 10 15:35:53 -110.880027 0.0243 BFGS: 11 15:35:53 -110.880097 0.0155 BFGS: 12 15:35:53 -110.880121 0.0074 BFGS: 13 15:35:53 -110.880128 0.0041 BFGS: 14 15:35:53 -110.880130 0.0025 BFGS: 15 15:35:53 -110.880132 0.0025 BFGS: 16 15:35:53 -110.880134 0.0028 BFGS: 17 15:35:53 -110.880136 0.0023 BFGS: 18 15:35:53 -110.880137 0.0014 BFGS: 19 15:35:53 -110.880137 0.0014 BFGS: 20 15:35:53 -110.880138 0.0015 BFGS: 21 15:35:53 -110.880138 0.0016 BFGS: 22 15:35:53 -110.880138 0.0016 BFGS: 23 15:35:53 -110.880139 0.0016 BFGS: 24 15:35:53 -110.880139 0.0018 BFGS: 25 15:35:53 -110.880140 0.0018 BFGS: 26 15:35:53 -110.880141 0.0021 BFGS: 27 15:35:53 -110.880141 0.0022 BFGS: 28 15:35:53 -110.880142 0.0023 BFGS: 29 15:35:53 -110.880143 0.0027 BFGS: 30 15:35:53 -110.880145 0.0024 BFGS: 31 15:35:53 -110.880146 0.0019 BFGS: 32 15:35:53 -110.880146 0.0015 BFGS: 33 15:35:53 -110.880147 0.0014 BFGS: 34 15:35:53 -110.880147 0.0015 BFGS: 35 15:35:53 -110.880148 0.0015 BFGS: 36 15:35:53 -110.880148 0.0016 BFGS: 37 15:35:53 -110.880148 0.0010 BFGS: 38 15:35:53 -110.880148 0.0009 BFGS: 39 15:35:53 -110.880148 0.0009 BFGS: 40 15:35:53 -110.880149 0.0006 BFGS: 41 15:35:53 -110.880149 0.0004 BFGS: 42 15:35:53 -110.880149 0.0003 BFGS: 43 15:35:53 -110.880149 0.0002 BFGS: 44 15:35:53 -110.880149 0.0002 BFGS: 45 15:35:53 -110.880149 0.0002 BFGS: 46 15:35:53 -110.880149 0.0002 BFGS: 47 15:35:53 -110.880149 0.0003 BFGS: 48 15:35:53 -110.880149 0.0002 BFGS: 49 15:35:53 -110.880149 0.0002 BFGS: 50 15:35:54 -110.880149 0.0001 BFGS: 51 15:35:54 -110.880149 0.0000 BFGS: 52 15:35:54 -110.880149 0.0000 BFGS: 53 15:35:54 -110.880149 0.0000 BFGS: 54 15:35:54 -110.880149 0.0001 BFGS: 55 15:35:54 -110.880149 0.0001 BFGS: 56 15:35:54 -110.880149 0.0001 BFGS: 57 15:35:54 -110.880149 0.0001 BFGS: 58 15:35:54 -110.880149 0.0001 BFGS: 59 15:35:54 -110.880149 0.0001 BFGS: 60 15:35:54 -110.880149 0.0001 BFGS: 61 15:35:54 -110.880149 0.0000 BFGS: 62 15:35:54 -110.880149 0.0000 BFGS: 63 15:35:54 -110.880149 0.0000 BFGS: 64 15:35:54 -110.880149 0.0000 BFGS: 65 15:35:54 -110.880149 0.0000 BFGS: 66 15:35:54 -110.880149 0.0000 BFGS: 67 15:35:54 -110.880149 0.0000 BFGS: 68 15:35:54 -110.880149 0.0000 BFGS: 69 15:35:54 -110.880149 0.0000 BFGS: 70 15:35:54 -110.880149 0.0000 BFGS: 71 15:35:54 -110.880149 0.0000 BFGS: 72 15:35:54 -110.880149 0.0000 BFGS: 73 15:35:54 -110.880149 0.0000 BFGS: 74 15:35:54 -110.880149 0.0000 BFGS: 75 15:35:54 -110.880149 0.0000 BFGS: 76 15:35:54 -110.880149 0.0000 BFGS: 77 15:35:54 -110.880149 0.0000 BFGS: 78 15:35:54 -110.880149 0.0000 BFGS: 79 15:35:54 -110.880149 0.0000 BFGS: 80 15:35:54 -110.880149 0.0000 BFGS: 81 15:35:54 -110.880149 0.0000 BFGS: 82 15:35:54 -110.880149 0.0000 BFGS: 83 15:35:54 -110.880149 0.0000 BFGS: 84 15:35:54 -110.880149 0.0000 BFGS: 85 15:35:54 -110.880149 0.0000 BFGS: 86 15:35:54 -110.880149 0.0000 BFGS: 87 15:35:54 -110.880149 0.0000 BFGS: 88 15:35:54 -110.880149 0.0000 BFGS: 89 15:35:54 -110.880149 0.0000 BFGS: 90 15:35:54 -110.880149 0.0000 BFGS: 91 15:35:54 -110.880149 0.0000 BFGS: 92 15:35:54 -110.880149 0.0000 BFGS: 93 15:35:54 -110.880149 0.0000 BFGS: 94 15:35:54 -110.880149 0.0000 BFGS: 95 15:35:54 -110.880149 0.0000 BFGS: 96 15:35:54 -110.880149 0.0000 BFGS: 97 15:35:55 -110.880149 0.0000 BFGS: 98 15:35:55 -110.880149 0.0000 BFGS: 99 15:35:55 -110.880149 0.0000 BFGS: 100 15:35:55 -110.880149 0.0000 BFGS: 101 15:35:55 -110.880149 0.0000 BFGS: 102 15:35:55 -110.880149 0.0000 BFGS: 103 15:35:55 -110.880149 0.0000 BFGS: 104 15:35:55 -110.880149 0.0000 BFGS: 105 15:35:55 -110.880149 0.0000 BFGS: 106 15:35:55 -110.880149 0.0000 BFGS: 107 15:35:55 -110.880149 0.0000 BFGS: 108 15:35:55 -110.880149 0.0000 BFGS: 109 15:35:55 -110.880149 0.0000 BFGS: 110 15:35:55 -110.880149 0.0000 BFGS: 111 15:35:55 -110.880149 0.0000 BFGS: 112 15:35:55 -110.880149 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-110.880149 0.0000 BFGS: 877 15:36:10 -110.880149 0.0000 BFGS: 878 15:36:10 -110.880149 0.0000 BFGS: 879 15:36:10 -110.880149 0.0000 BFGS: 880 15:36:10 -110.880149 0.0000 BFGS: 881 15:36:10 -110.880149 0.0000 BFGS: 882 15:36:10 -110.880149 0.0000 BFGS: 883 15:36:10 -110.880149 0.0000 BFGS: 884 15:36:10 -110.880149 0.0000 BFGS: 885 15:36:10 -110.880149 0.0000 BFGS: 886 15:36:10 -110.880149 0.0000 BFGS: 887 15:36:10 -110.880149 0.0000 BFGS: 888 15:36:10 -110.880149 0.0000 BFGS: 889 15:36:10 -110.880149 0.0000 BFGS: 890 15:36:10 -110.880149 0.0000 BFGS: 891 15:36:10 -110.880149 0.0000 BFGS: 892 15:36:10 -110.880149 0.0000 BFGS: 893 15:36:10 -110.880149 0.0000 BFGS: 894 15:36:10 -110.880149 0.0000 BFGS: 895 15:36:10 -110.880149 0.0000 BFGS: 896 15:36:10 -110.880149 0.0000 BFGS: 897 15:36:10 -110.880149 0.0000 BFGS: 898 15:36:10 -110.880149 0.0000 BFGS: 899 15:36:10 -110.880149 0.0000 BFGS: 900 15:36:10 -110.880149 0.0000 BFGS: 901 15:36:10 -110.880149 0.0000 BFGS: 902 15:36:10 -110.880149 0.0000 BFGS: 903 15:36:10 -110.880149 0.0000 BFGS: 904 15:36:10 -110.880149 0.0000 BFGS: 905 15:36:10 -110.880149 0.0000 BFGS: 906 15:36:10 -110.880149 0.0000 BFGS: 907 15:36:10 -110.880149 0.0000 BFGS: 908 15:36:10 -110.880149 0.0000 BFGS: 909 15:36:10 -110.880149 0.0000 BFGS: 910 15:36:10 -110.880149 0.0000 BFGS: 911 15:36:10 -110.880149 0.0000 BFGS: 912 15:36:10 -110.880149 0.0000 BFGS: 913 15:36:10 -110.880149 0.0000 BFGS: 914 15:36:10 -110.880149 0.0000 BFGS: 915 15:36:10 -110.880149 0.0000 BFGS: 916 15:36:10 -110.880149 0.0000 BFGS: 917 15:36:10 -110.880149 0.0000 Minimization converged after 917 steps. Maximum force component: 9.932921873900824e-09 eV/Angstrom Maximum stress component: 7.361996338160619e-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 = [[1.22477223e-40 0.00000000e+00 2.08334674e-01] [0.00000000e+00 3.47788313e-35 3.75001341e-01] [0.00000000e+00 2.37547362e-36 5.41668008e-01] [7.82708074e-37 0.00000000e+00 7.08334673e-01] [1.33053094e-35 0.00000000e+00 9.30556895e-01] [0.00000000e+00 3.97906034e-36 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] [8.86301014e-37 0.00000000e+00 1.33939581e-06] [4.30582203e-37 0.00000000e+00 8.88890228e-01] [0.00000000e+00 5.48394230e-38 6.66668007e-01] [0.00000000e+00 3.31783568e-36 5.00001341e-01] [0.00000000e+00 9.84233059e-37 3.33334674e-01] [0.00000000e+00 1.53677902e-36 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, 1.627234663053015e-18, 2.567902784836889e-37], [-1.911309221216948, 3.3104846801226575, 5.134927372948298e-37], [3.774247632345612e-36, 1.0875966995403218e-35, 56.1807879938685]]) forces = [[-1.10403384e-46 -3.18141170e-46 -1.64338689e-09] [-6.37455990e-46 -1.83690923e-45 -9.48872023e-09] [-5.05628020e-46 -1.45703043e-45 -7.52642204e-09] [ 1.15002412e-46 3.31393847e-46 1.71184479e-09] [ 6.51901815e-46 1.87853668e-45 9.70375059e-09] [ 4.81865438e-46 1.38855558e-45 7.17270902e-09] [ 6.02238583e-46 1.73542586e-45 8.96449874e-09] [ 3.29435145e-46 9.49308609e-46 4.90373920e-09] [-3.33924090e-46 -9.62244065e-46 -4.97055847e-09] [-6.35781480e-46 -1.83208392e-45 -9.46379464e-09] [-3.30080755e-46 -9.51169013e-46 -4.91334929e-09] [ 2.94810095e-46 8.49532192e-46 4.38833512e-09] [-4.95871445e-46 -1.42891564e-45 -7.38119255e-09] [ 6.01078751e-46 1.73208366e-45 8.94723431e-09] [ 5.02217827e-46 1.44720353e-45 7.47566032e-09] [-1.06398510e-46 -3.06600626e-46 -1.58377317e-09] [-6.44964704e-46 -1.85854653e-45 -9.60048965e-09] [ 1.04862644e-46 3.02174834e-46 1.56091135e-09] [ 5.67025792e-46 1.63395580e-45 8.44034597e-09] [ 6.53425509e-46 1.88292740e-45 9.72643122e-09] [-5.02585707e-31 4.35251990e-31 6.87113380e-10] [-5.47437534e-46 -1.57750978e-45 -8.14876898e-09] [-5.32528260e-46 -1.53454684e-45 -7.92684005e-09] [-5.43110214e-47 -1.56504007e-46 -8.08435555e-10] [ 5.92934950e-46 1.70861628e-45 8.82601143e-09] [ 2.58208645e-46 7.44060533e-46 3.84351176e-09] [-3.77144647e-46 -1.08678951e-45 -5.61390919e-09] [-6.07830338e-46 -1.75153921e-45 -9.04773367e-09] [-2.27166355e-46 -6.54608289e-46 -3.38143813e-09] [ 3.85779428e-46 1.11167171e-45 5.74244044e-09] [ 2.24408517e-46 6.46661233e-46 3.34038690e-09] [-4.45083487e-46 -1.28256378e-45 -6.62519884e-09] [-6.67297633e-46 -1.92290166e-45 -9.93292187e-09] [-2.00597139e-46 -5.78045765e-46 -2.98594751e-09] [ 4.34496815e-46 1.25205696e-45 6.46761310e-09] [ 6.14051939e-46 1.76946753e-45 9.14034403e-09]] stress = [-7.36199634e-12 -7.36199634e-12 6.96080938e-12 -8.31984730e-44 -2.88207957e-44 -3.24202332e-27] energy per atom = -3.0800041305458796 =============================================== ==== 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 15:36:16 -110.816030 0.2046 BFGS: 1 15:36:16 -110.817847 0.1997 BFGS: 2 15:36:16 -110.839694 0.1842 BFGS: 3 15:36:16 -110.853518 0.2215 BFGS: 4 15:36:16 -110.865288 0.2284 BFGS: 5 15:36:16 -110.875087 0.1657 BFGS: 6 15:36:16 -110.878953 0.0719 BFGS: 7 15:36:16 -110.879582 0.0369 BFGS: 8 15:36:16 -110.879805 0.0226 BFGS: 9 15:36:16 -110.879911 0.0189 BFGS: 10 15:36:16 -110.880030 0.0217 BFGS: 11 15:36:16 -110.880095 0.0165 BFGS: 12 15:36:16 -110.880123 0.0086 BFGS: 13 15:36:17 -110.880131 0.0057 BFGS: 14 15:36:17 -110.880134 0.0030 BFGS: 15 15:36:17 -110.880135 0.0020 BFGS: 16 15:36:17 -110.880136 0.0022 BFGS: 17 15:36:17 -110.880137 0.0018 BFGS: 18 15:36:17 -110.880138 0.0014 BFGS: 19 15:36:17 -110.880138 0.0014 BFGS: 20 15:36:17 -110.880138 0.0014 BFGS: 21 15:36:17 -110.880139 0.0015 BFGS: 22 15:36:17 -110.880139 0.0015 BFGS: 23 15:36:17 -110.880139 0.0016 BFGS: 24 15:36:17 -110.880140 0.0017 BFGS: 25 15:36:17 -110.880140 0.0016 BFGS: 26 15:36:17 -110.880141 0.0017 BFGS: 27 15:36:18 -110.880142 0.0020 BFGS: 28 15:36:18 -110.880143 0.0028 BFGS: 29 15:36:18 -110.880144 0.0032 BFGS: 30 15:36:18 -110.880145 0.0027 BFGS: 31 15:36:18 -110.880147 0.0020 BFGS: 32 15:36:18 -110.880147 0.0014 BFGS: 33 15:36:18 -110.880148 0.0010 BFGS: 34 15:36:18 -110.880148 0.0009 BFGS: 35 15:36:18 -110.880148 0.0008 BFGS: 36 15:36:18 -110.880148 0.0007 BFGS: 37 15:36:18 -110.880148 0.0006 BFGS: 38 15:36:18 -110.880148 0.0006 BFGS: 39 15:36:18 -110.880148 0.0006 BFGS: 40 15:36:18 -110.880149 0.0007 BFGS: 41 15:36:18 -110.880149 0.0005 BFGS: 42 15:36:18 -110.880149 0.0004 BFGS: 43 15:36:18 -110.880149 0.0003 BFGS: 44 15:36:18 -110.880149 0.0001 BFGS: 45 15:36:18 -110.880149 0.0001 BFGS: 46 15:36:18 -110.880149 0.0001 BFGS: 47 15:36:18 -110.880149 0.0001 BFGS: 48 15:36:18 -110.880149 0.0001 BFGS: 49 15:36:19 -110.880149 0.0001 BFGS: 50 15:36:19 -110.880149 0.0001 BFGS: 51 15:36:19 -110.880149 0.0000 BFGS: 52 15:36:19 -110.880149 0.0000 BFGS: 53 15:36:19 -110.880149 0.0000 BFGS: 54 15:36:19 -110.880149 0.0000 BFGS: 55 15:36:19 -110.880149 0.0000 BFGS: 56 15:36:19 -110.880149 0.0000 BFGS: 57 15:36:19 -110.880149 0.0000 BFGS: 58 15:36:19 -110.880149 0.0000 BFGS: 59 15:36:19 -110.880149 0.0000 BFGS: 60 15:36:19 -110.880149 0.0000 BFGS: 61 15:36:19 -110.880149 0.0000 BFGS: 62 15:36:19 -110.880149 0.0000 BFGS: 63 15:36:19 -110.880149 0.0000 BFGS: 64 15:36:19 -110.880149 0.0000 BFGS: 65 15:36:19 -110.880149 0.0000 BFGS: 66 15:36:19 -110.880149 0.0000 BFGS: 67 15:36:19 -110.880149 0.0000 BFGS: 68 15:36:19 -110.880149 0.0000 BFGS: 69 15:36:19 -110.880149 0.0000 BFGS: 70 15:36:19 -110.880149 0.0000 BFGS: 71 15:36:19 -110.880149 0.0000 BFGS: 72 15:36:19 -110.880149 0.0000 BFGS: 73 15:36:19 -110.880149 0.0000 BFGS: 74 15:36:19 -110.880149 0.0000 BFGS: 75 15:36:19 -110.880149 0.0000 BFGS: 76 15:36:19 -110.880149 0.0000 BFGS: 77 15:36:19 -110.880149 0.0000 BFGS: 78 15:36:19 -110.880149 0.0000 BFGS: 79 15:36:19 -110.880149 0.0000 BFGS: 80 15:36:19 -110.880149 0.0000 BFGS: 81 15:36:19 -110.880149 0.0000 BFGS: 82 15:36:19 -110.880149 0.0000 BFGS: 83 15:36:19 -110.880149 0.0000 BFGS: 84 15:36:19 -110.880149 0.0000 BFGS: 85 15:36:19 -110.880149 0.0000 BFGS: 86 15:36:19 -110.880149 0.0000 BFGS: 87 15:36:19 -110.880149 0.0000 BFGS: 88 15:36:19 -110.880149 0.0000 BFGS: 89 15:36:19 -110.880149 0.0000 BFGS: 90 15:36:19 -110.880149 0.0000 BFGS: 91 15:36:19 -110.880149 0.0000 BFGS: 92 15:36:19 -110.880149 0.0000 BFGS: 93 15:36:19 -110.880149 0.0000 BFGS: 94 15:36:19 -110.880149 0.0000 BFGS: 95 15:36:19 -110.880149 0.0000 BFGS: 96 15:36:19 -110.880149 0.0000 BFGS: 97 15:36:19 -110.880149 0.0000 BFGS: 98 15:36:19 -110.880149 0.0000 BFGS: 99 15:36:19 -110.880149 0.0000 BFGS: 100 15:36:19 -110.880149 0.0000 BFGS: 101 15:36:19 -110.880149 0.0000 BFGS: 102 15:36:20 -110.880149 0.0000 BFGS: 103 15:36:20 -110.880149 0.0000 BFGS: 104 15:36:20 -110.880149 0.0000 BFGS: 105 15:36:20 -110.880149 0.0000 BFGS: 106 15:36:20 -110.880149 0.0000 BFGS: 107 15:36:20 -110.880149 0.0000 BFGS: 108 15:36:20 -110.880149 0.0000 BFGS: 109 15:36:20 -110.880149 0.0000 BFGS: 110 15:36:20 -110.880149 0.0000 BFGS: 111 15:36:20 -110.880149 0.0000 BFGS: 112 15:36:20 -110.880149 0.0000 BFGS: 113 15:36:20 -110.880149 0.0000 BFGS: 114 15:36:20 -110.880149 0.0000 BFGS: 115 15:36:20 -110.880149 0.0000 BFGS: 116 15:36:20 -110.880149 0.0000 BFGS: 117 15:36:20 -110.880149 0.0000 BFGS: 118 15:36:20 -110.880149 0.0000 BFGS: 119 15:36:20 -110.880149 0.0000 BFGS: 120 15:36:20 -110.880149 0.0000 BFGS: 121 15:36:20 -110.880149 0.0000 BFGS: 122 15:36:20 -110.880149 0.0000 BFGS: 123 15:36:20 -110.880149 0.0000 BFGS: 124 15:36:20 -110.880149 0.0000 BFGS: 125 15:36:20 -110.880149 0.0000 BFGS: 126 15:36:20 -110.880149 0.0000 BFGS: 127 15:36:20 -110.880149 0.0000 BFGS: 128 15:36:20 -110.880149 0.0000 BFGS: 129 15:36:21 -110.880149 0.0000 BFGS: 130 15:36:21 -110.880149 0.0000 BFGS: 131 15:36:21 -110.880149 0.0000 BFGS: 132 15:36:21 -110.880149 0.0000 BFGS: 133 15:36:21 -110.880149 0.0000 BFGS: 134 15:36:21 -110.880149 0.0000 BFGS: 135 15:36:21 -110.880149 0.0000 BFGS: 136 15:36:21 -110.880149 0.0000 BFGS: 137 15:36:21 -110.880149 0.0000 BFGS: 138 15:36:21 -110.880149 0.0000 BFGS: 139 15:36:21 -110.880149 0.0000 BFGS: 140 15:36:21 -110.880149 0.0000 BFGS: 141 15:36:21 -110.880149 0.0000 BFGS: 142 15:36:21 -110.880149 0.0000 BFGS: 143 15:36:21 -110.880149 0.0000 BFGS: 144 15:36:21 -110.880149 0.0000 BFGS: 145 15:36:21 -110.880149 0.0000 BFGS: 146 15:36:21 -110.880149 0.0000 BFGS: 147 15:36:21 -110.880149 0.0000 BFGS: 148 15:36:21 -110.880149 0.0000 BFGS: 149 15:36:21 -110.880149 0.0000 BFGS: 150 15:36:21 -110.880149 0.0000 BFGS: 151 15:36:21 -110.880149 0.0000 BFGS: 152 15:36:21 -110.880149 0.0000 BFGS: 153 15:36:22 -110.880149 0.0000 BFGS: 154 15:36:22 -110.880149 0.0000 BFGS: 155 15:36:22 -110.880149 0.0000 BFGS: 156 15:36:22 -110.880149 0.0000 BFGS: 157 15:36:22 -110.880149 0.0000 BFGS: 158 15:36:22 -110.880149 0.0000 BFGS: 159 15:36:22 -110.880149 0.0000 BFGS: 160 15:36:22 -110.880149 0.0000 BFGS: 161 15:36:22 -110.880149 0.0000 BFGS: 162 15:36:22 -110.880149 0.0000 BFGS: 163 15:36:22 -110.880149 0.0000 BFGS: 164 15:36:22 -110.880149 0.0000 BFGS: 165 15:36:22 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0.0000 BFGS: 1314 15:36:48 -110.880149 0.0000 BFGS: 1315 15:36:48 -110.880149 0.0000 BFGS: 1316 15:36:48 -110.880149 0.0000 BFGS: 1317 15:36:48 -110.880149 0.0000 BFGS: 1318 15:36:48 -110.880149 0.0000 BFGS: 1319 15:36:48 -110.880149 0.0000 BFGS: 1320 15:36:48 -110.880149 0.0000 BFGS: 1321 15:36:48 -110.880149 0.0000 BFGS: 1322 15:36:48 -110.880149 0.0000 BFGS: 1323 15:36:48 -110.880149 0.0000 BFGS: 1324 15:36:48 -110.880149 0.0000 BFGS: 1325 15:36:49 -110.880149 0.0000 BFGS: 1326 15:36:49 -110.880149 0.0000 BFGS: 1327 15:36:49 -110.880149 0.0000 BFGS: 1328 15:36:49 -110.880149 0.0000 BFGS: 1329 15:36:49 -110.880149 0.0000 BFGS: 1330 15:36:49 -110.880149 0.0000 BFGS: 1331 15:36:49 -110.880149 0.0000 BFGS: 1332 15:36:49 -110.880149 0.0000 BFGS: 1333 15:36:49 -110.880149 0.0000 BFGS: 1334 15:36:49 -110.880149 0.0000 BFGS: 1335 15:36:49 -110.880149 0.0000 BFGS: 1336 15:36:49 -110.880149 0.0000 BFGS: 1337 15:36:49 -110.880149 0.0000 BFGS: 1338 15:36:49 -110.880149 0.0000 BFGS: 1339 15:36:49 -110.880149 0.0000 BFGS: 1340 15:36:49 -110.880149 0.0000 BFGS: 1341 15:36:49 -110.880149 0.0000 BFGS: 1342 15:36:49 -110.880149 0.0000 BFGS: 1343 15:36:49 -110.880149 0.0000 Minimization converged after 1343 steps. Maximum force component: 9.935434794328126e-09 eV/Angstrom Maximum stress component: 2.7327044953289784e-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 = [[4.78309848e-43 0.00000000e+00 2.08334422e-01] [1.50425718e-36 7.40409338e-37 3.75001089e-01] [0.00000000e+00 7.38163315e-37 5.97223312e-01] [0.00000000e+00 3.96216595e-36 7.08334422e-01] [0.00000000e+00 1.46385781e-37 9.30556644e-01] [1.21408112e-36 1.55970196e-36 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] [0.00000000e+00 1.90047628e-36 1.08806339e-06] [1.28760457e-36 0.00000000e+00 8.88889977e-01] [2.48655212e-36 0.00000000e+00 6.66667756e-01] [1.99579884e-36 0.00000000e+00 5.55556645e-01] [0.00000000e+00 1.04047788e-36 3.33334422e-01] [1.09549224e-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([[3.822618442442602, 2.784315117077169e-18, 1.901442462472023e-36], [-1.911309221221301, 3.310484680130196, 3.8027214174001795e-36], [2.7947015635009905e-35, 8.052470980399638e-35, 56.180787996491276]]) forces = [[ 7.74511853e-46 2.23162798e-45 1.55697076e-09] [-2.21012603e-45 -6.36811314e-45 -4.44292957e-09] [-3.69339593e-45 -1.06419104e-44 -7.42468879e-09] [-9.33204629e-46 -2.68887501e-45 -1.87598462e-09] [ 2.01034283e-30 -1.74100796e-30 5.53185932e-09] [ 3.21654853e-29 -2.78561274e-29 7.20762543e-09] [ 1.32575589e-45 3.81994665e-45 2.66511501e-09] [ 2.29050047e-45 6.59969880e-45 4.60450314e-09] [-3.40024612e-45 -9.79724762e-45 -6.83538125e-09] [-2.83589049e-45 -8.17115006e-45 -5.70087927e-09] [ 6.69470026e-46 1.92896731e-45 1.34580930e-09] [ 2.87247840e-45 8.27657208e-45 5.77443051e-09] [-9.67721145e-47 -2.78832865e-46 -1.94537181e-10] [ 4.14493140e-45 1.19429352e-44 8.33239281e-09] [ 1.35287299e-45 3.89808006e-45 2.71962743e-09] [-3.29619354e-45 -9.49743727e-45 -6.62620842e-09] [-1.47089191e-45 -4.23813211e-45 -2.95687625e-09] [ 1.63173467e-45 4.70157395e-45 3.28021212e-09] [ 5.02585707e-31 2.33652439e-45 1.62989988e-09] [ 3.97193707e-45 1.14444806e-44 7.98462910e-09] [-1.50775712e-30 1.74100796e-30 -3.94339870e-09] [-3.94314202e-45 -1.13615125e-44 -7.92674355e-09] [-1.50775712e-30 1.74100796e-30 -4.52008775e-09] [ 1.19263616e-45 3.43638411e-45 2.39750963e-09] [ 2.41819857e-45 6.96763977e-45 4.86120961e-09] [-2.50681499e-45 -7.22297336e-45 -5.03935172e-09] [-4.94236128e-45 -1.42405978e-44 -9.93543479e-09] [-1.75203526e-45 -5.04820022e-45 -3.52204767e-09] [ 5.79537040e-46 1.66984026e-45 1.16502055e-09] [ 3.05138105e-45 8.79205053e-45 6.13407149e-09] [ 2.68131779e-45 7.72577437e-45 5.39014786e-09] [ 3.43269759e-46 9.89075117e-46 6.90061716e-10] [-3.91114140e-45 -1.12693080e-44 -7.86241396e-09] [ 7.53878561e-31 -8.70503980e-31 -1.82088292e-09] [ 3.72775349e-46 1.07409060e-45 7.49375645e-10] [-8.79524988e-31 8.70503980e-31 6.60737497e-09]] stress = [ 2.00393238e-11 2.00393238e-11 2.73270450e-11 2.65094696e-34 -8.37831320e-43 -4.07478487e-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 15:36:52 -110.816038 0.2048 BFGS: 1 15:36:52 -110.817867 0.1997 BFGS: 2 15:36:52 -110.839347 0.1864 BFGS: 3 15:36:52 -110.852896 0.2689 BFGS: 4 15:36:52 -110.864880 0.2732 BFGS: 5 15:36:52 -110.874978 0.1919 BFGS: 6 15:36:52 -110.878738 0.0804 BFGS: 7 15:36:52 -110.879388 0.0460 BFGS: 8 15:36:52 -110.879702 0.0300 BFGS: 9 15:36:52 -110.879876 0.0245 BFGS: 10 15:36:52 -110.880025 0.0234 BFGS: 11 15:36:52 -110.880089 0.0164 BFGS: 12 15:36:52 -110.880113 0.0100 BFGS: 13 15:36:52 -110.880122 0.0068 BFGS: 14 15:36:52 -110.880127 0.0046 BFGS: 15 15:36:52 -110.880131 0.0050 BFGS: 16 15:36:52 -110.880134 0.0048 BFGS: 17 15:36:52 -110.880136 0.0030 BFGS: 18 15:36:52 -110.880137 0.0013 BFGS: 19 15:36:52 -110.880138 0.0014 BFGS: 20 15:36:52 -110.880138 0.0015 BFGS: 21 15:36:53 -110.880138 0.0016 BFGS: 22 15:36:53 -110.880139 0.0016 BFGS: 23 15:36:53 -110.880139 0.0015 BFGS: 24 15:36:53 -110.880139 0.0015 BFGS: 25 15:36:53 -110.880140 0.0017 BFGS: 26 15:36:53 -110.880140 0.0015 BFGS: 27 15:36:53 -110.880141 0.0019 BFGS: 28 15:36:53 -110.880142 0.0027 BFGS: 29 15:36:53 -110.880143 0.0030 BFGS: 30 15:36:53 -110.880145 0.0022 BFGS: 31 15:36:53 -110.880146 0.0018 BFGS: 32 15:36:53 -110.880146 0.0018 BFGS: 33 15:36:53 -110.880147 0.0015 BFGS: 34 15:36:53 -110.880147 0.0018 BFGS: 35 15:36:53 -110.880148 0.0019 BFGS: 36 15:36:53 -110.880148 0.0014 BFGS: 37 15:36:53 -110.880148 0.0007 BFGS: 38 15:36:53 -110.880148 0.0005 BFGS: 39 15:36:53 -110.880148 0.0006 BFGS: 40 15:36:53 -110.880149 0.0006 BFGS: 41 15:36:53 -110.880149 0.0005 BFGS: 42 15:36:53 -110.880149 0.0003 BFGS: 43 15:36:53 -110.880149 0.0002 BFGS: 44 15:36:53 -110.880149 0.0001 BFGS: 45 15:36:53 -110.880149 0.0001 BFGS: 46 15:36:53 -110.880149 0.0002 BFGS: 47 15:36:53 -110.880149 0.0002 BFGS: 48 15:36:53 -110.880149 0.0002 BFGS: 49 15:36:53 -110.880149 0.0001 BFGS: 50 15:36:53 -110.880149 0.0001 BFGS: 51 15:36:53 -110.880149 0.0001 BFGS: 52 15:36:53 -110.880149 0.0001 BFGS: 53 15:36:53 -110.880149 0.0000 BFGS: 54 15:36:53 -110.880149 0.0000 BFGS: 55 15:36:53 -110.880149 0.0000 BFGS: 56 15:36:53 -110.880149 0.0000 BFGS: 57 15:36:53 -110.880149 0.0000 BFGS: 58 15:36:53 -110.880149 0.0000 BFGS: 59 15:36:53 -110.880149 0.0001 BFGS: 60 15:36:53 -110.880149 0.0000 BFGS: 61 15:36:53 -110.880149 0.0000 BFGS: 62 15:36:53 -110.880149 0.0000 BFGS: 63 15:36:53 -110.880149 0.0000 BFGS: 64 15:36:53 -110.880149 0.0000 BFGS: 65 15:36:53 -110.880149 0.0000 BFGS: 66 15:36:53 -110.880149 0.0000 BFGS: 67 15:36:53 -110.880149 0.0000 BFGS: 68 15:36:53 -110.880149 0.0000 BFGS: 69 15:36:53 -110.880149 0.0000 BFGS: 70 15:36:53 -110.880149 0.0000 BFGS: 71 15:36:53 -110.880149 0.0000 BFGS: 72 15:36:53 -110.880149 0.0000 BFGS: 73 15:36:53 -110.880149 0.0000 BFGS: 74 15:36:53 -110.880149 0.0000 BFGS: 75 15:36:53 -110.880149 0.0000 BFGS: 76 15:36:53 -110.880149 0.0000 BFGS: 77 15:36:53 -110.880149 0.0000 BFGS: 78 15:36:53 -110.880149 0.0000 BFGS: 79 15:36:53 -110.880149 0.0000 BFGS: 80 15:36:53 -110.880149 0.0000 BFGS: 81 15:36:53 -110.880149 0.0000 BFGS: 82 15:36:53 -110.880149 0.0000 BFGS: 83 15:36:53 -110.880149 0.0000 BFGS: 84 15:36:53 -110.880149 0.0000 BFGS: 85 15:36:53 -110.880149 0.0000 BFGS: 86 15:36:54 -110.880149 0.0000 BFGS: 87 15:36:54 -110.880149 0.0000 BFGS: 88 15:36:54 -110.880149 0.0000 BFGS: 89 15:36:54 -110.880149 0.0000 BFGS: 90 15:36:54 -110.880149 0.0000 BFGS: 91 15:36:54 -110.880149 0.0000 BFGS: 92 15:36:54 -110.880149 0.0000 BFGS: 93 15:36:54 -110.880149 0.0000 BFGS: 94 15:36:54 -110.880149 0.0000 BFGS: 95 15:36:54 -110.880149 0.0000 BFGS: 96 15:36:54 -110.880149 0.0000 BFGS: 97 15:36:54 -110.880149 0.0000 BFGS: 98 15:36:54 -110.880149 0.0000 BFGS: 99 15:36:54 -110.880149 0.0000 BFGS: 100 15:36:54 -110.880149 0.0000 BFGS: 101 15:36:54 -110.880149 0.0000 BFGS: 102 15:36:54 -110.880149 0.0000 BFGS: 103 15:36:54 -110.880149 0.0000 BFGS: 104 15:36:54 -110.880149 0.0000 BFGS: 105 15:36:54 -110.880149 0.0000 BFGS: 106 15:36:54 -110.880149 0.0000 BFGS: 107 15:36:54 -110.880149 0.0000 BFGS: 108 15:36:54 -110.880149 0.0000 BFGS: 109 15:36:54 -110.880149 0.0000 BFGS: 110 15:36:54 -110.880149 0.0000 BFGS: 111 15:36:54 -110.880149 0.0000 BFGS: 112 15:36:54 -110.880149 0.0000 BFGS: 113 15:36:54 -110.880149 0.0000 BFGS: 114 15:36:54 -110.880149 0.0000 BFGS: 115 15:36:54 -110.880149 0.0000 BFGS: 116 15:36:54 -110.880149 0.0000 BFGS: 117 15:36:54 -110.880149 0.0000 BFGS: 118 15:36:54 -110.880149 0.0000 BFGS: 119 15:36:54 -110.880149 0.0000 BFGS: 120 15:36:54 -110.880149 0.0000 BFGS: 121 15:36:54 -110.880149 0.0000 BFGS: 122 15:36:54 -110.880149 0.0000 BFGS: 123 15:36:54 -110.880149 0.0000 BFGS: 124 15:36:54 -110.880149 0.0000 BFGS: 125 15:36:54 -110.880149 0.0000 BFGS: 126 15:36:54 -110.880149 0.0000 BFGS: 127 15:36:54 -110.880149 0.0000 BFGS: 128 15:36:54 -110.880149 0.0000 BFGS: 129 15:36:54 -110.880149 0.0000 BFGS: 130 15:36:54 -110.880149 0.0000 BFGS: 131 15:36:54 -110.880149 0.0000 BFGS: 132 15:36:54 -110.880149 0.0000 BFGS: 133 15:36:54 -110.880149 0.0000 BFGS: 134 15:36:54 -110.880149 0.0000 BFGS: 135 15:36:54 -110.880149 0.0000 BFGS: 136 15:36:54 -110.880149 0.0000 BFGS: 137 15:36:54 -110.880149 0.0000 BFGS: 138 15:36:54 -110.880149 0.0000 BFGS: 139 15:36:54 -110.880149 0.0000 BFGS: 140 15:36:54 -110.880149 0.0000 BFGS: 141 15:36:54 -110.880149 0.0000 BFGS: 142 15:36:54 -110.880149 0.0000 BFGS: 143 15:36:54 -110.880149 0.0000 BFGS: 144 15:36:54 -110.880149 0.0000 BFGS: 145 15:36:54 -110.880149 0.0000 BFGS: 146 15:36:54 -110.880149 0.0000 BFGS: 147 15:36:54 -110.880149 0.0000 BFGS: 148 15:36:54 -110.880149 0.0000 BFGS: 149 15:36:54 -110.880149 0.0000 BFGS: 150 15:36:54 -110.880149 0.0000 BFGS: 151 15:36:54 -110.880149 0.0000 BFGS: 152 15:36:54 -110.880149 0.0000 BFGS: 153 15:36:54 -110.880149 0.0000 BFGS: 154 15:36:54 -110.880149 0.0000 BFGS: 155 15:36:54 -110.880149 0.0000 BFGS: 156 15:36:54 -110.880149 0.0000 BFGS: 157 15:36:54 -110.880149 0.0000 BFGS: 158 15:36:54 -110.880149 0.0000 BFGS: 159 15:36:54 -110.880149 0.0000 BFGS: 160 15:36:54 -110.880149 0.0000 BFGS: 161 15:36:54 -110.880149 0.0000 BFGS: 162 15:36:54 -110.880149 0.0000 BFGS: 163 15:36:54 -110.880149 0.0000 BFGS: 164 15:36:54 -110.880149 0.0000 BFGS: 165 15:36:54 -110.880149 0.0000 BFGS: 166 15:36:54 -110.880149 0.0000 BFGS: 167 15:36:54 -110.880149 0.0000 BFGS: 168 15:36:54 -110.880149 0.0000 BFGS: 169 15:36:54 -110.880149 0.0000 BFGS: 170 15:36:54 -110.880149 0.0000 BFGS: 171 15:36:54 -110.880149 0.0000 BFGS: 172 15:36:54 -110.880149 0.0000 BFGS: 173 15:36:54 -110.880149 0.0000 BFGS: 174 15:36:54 -110.880149 0.0000 BFGS: 175 15:36:54 -110.880149 0.0000 BFGS: 176 15:36:54 -110.880149 0.0000 BFGS: 177 15:36:54 -110.880149 0.0000 BFGS: 178 15:36:54 -110.880149 0.0000 BFGS: 179 15:36:54 -110.880149 0.0000 BFGS: 180 15:36:54 -110.880149 0.0000 BFGS: 181 15:36:54 -110.880149 0.0000 BFGS: 182 15:36:54 -110.880149 0.0000 BFGS: 183 15:36:54 -110.880149 0.0000 BFGS: 184 15:36:54 -110.880149 0.0000 BFGS: 185 15:36:54 -110.880149 0.0000 BFGS: 186 15:36:54 -110.880149 0.0000 BFGS: 187 15:36:54 -110.880149 0.0000 BFGS: 188 15:36:54 -110.880149 0.0000 BFGS: 189 15:36:54 -110.880149 0.0000 BFGS: 190 15:36:54 -110.880149 0.0000 BFGS: 191 15:36:54 -110.880149 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0.0000 BFGS: 1314 15:37:07 -110.880149 0.0000 BFGS: 1315 15:37:07 -110.880149 0.0000 BFGS: 1316 15:37:07 -110.880149 0.0000 BFGS: 1317 15:37:07 -110.880149 0.0000 BFGS: 1318 15:37:07 -110.880149 0.0000 BFGS: 1319 15:37:07 -110.880149 0.0000 BFGS: 1320 15:37:07 -110.880149 0.0000 BFGS: 1321 15:37:07 -110.880149 0.0000 BFGS: 1322 15:37:07 -110.880149 0.0000 BFGS: 1323 15:37:07 -110.880149 0.0000 BFGS: 1324 15:37:07 -110.880149 0.0000 BFGS: 1325 15:37:07 -110.880149 0.0000 BFGS: 1326 15:37:07 -110.880149 0.0000 BFGS: 1327 15:37:07 -110.880149 0.0000 BFGS: 1328 15:37:07 -110.880149 0.0000 BFGS: 1329 15:37:07 -110.880149 0.0000 BFGS: 1330 15:37:07 -110.880149 0.0000 BFGS: 1331 15:37:07 -110.880149 0.0000 BFGS: 1332 15:37:07 -110.880149 0.0000 BFGS: 1333 15:37:07 -110.880149 0.0000 BFGS: 1334 15:37:07 -110.880149 0.0000 BFGS: 1335 15:37:07 -110.880149 0.0000 BFGS: 1336 15:37:07 -110.880149 0.0000 BFGS: 1337 15:37:07 -110.880149 0.0000 BFGS: 1338 15:37:07 -110.880149 0.0000 BFGS: 1339 15:37:08 -110.880149 0.0000 BFGS: 1340 15:37:08 -110.880149 0.0000 BFGS: 1341 15:37:08 -110.880149 0.0000 BFGS: 1342 15:37:08 -110.880149 0.0000 BFGS: 1343 15:37:08 -110.880149 0.0000 BFGS: 1344 15:37:08 -110.880149 0.0000 BFGS: 1345 15:37:08 -110.880149 0.0000 BFGS: 1346 15:37:08 -110.880149 0.0000 BFGS: 1347 15:37:08 -110.880149 0.0000 BFGS: 1348 15:37:08 -110.880149 0.0000 BFGS: 1349 15:37:08 -110.880149 0.0000 BFGS: 1350 15:37:08 -110.880149 0.0000 BFGS: 1351 15:37:08 -110.880149 0.0000 BFGS: 1352 15:37:08 -110.880149 0.0000 BFGS: 1353 15:37:08 -110.880149 0.0000 BFGS: 1354 15:37:08 -110.880149 0.0000 BFGS: 1355 15:37:08 -110.880149 0.0000 BFGS: 1356 15:37:08 -110.880149 0.0000 BFGS: 1357 15:37:08 -110.880149 0.0000 BFGS: 1358 15:37:08 -110.880149 0.0000 BFGS: 1359 15:37:08 -110.880149 0.0000 Minimization converged after 1359 steps. Maximum force component: 9.91803513622491e-09 eV/Angstrom Maximum stress component: 1.4157034380232762e-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 = [[5.01543658e-37 0.00000000e+00 2.08334685e-01] [5.87318979e-35 0.00000000e+00 3.75001352e-01] [0.00000000e+00 9.10617056e-36 4.86112463e-01] [0.00000000e+00 2.20011829e-36 7.08334684e-01] [0.00000000e+00 1.68015697e-35 9.30556906e-01] [0.00000000e+00 4.15451540e-36 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 3.06184602e-36 1.35030513e-06] [0.00000000e+00 2.12116918e-36 8.88890239e-01] [2.96133602e-39 1.00601290e-36 6.66668018e-01] [0.00000000e+00 1.02105670e-36 4.44445796e-01] [0.00000000e+00 5.00463276e-36 3.33334685e-01] [0.00000000e+00 1.34998179e-38 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([[3.8226184423701586, -2.3611215070487115e-19, 1.857368141386358e-36], [-1.9113092211850793, 3.310484680067459, 3.7066272519110146e-36], [2.729929147737093e-35, 7.887203125029791e-35, 56.18078799560361]]) forces = [[ 3.21654853e-29 -2.78561274e-29 -2.04321042e-09] [-4.81935804e-45 -1.39238983e-44 -9.91803514e-09] [-3.44834595e-45 -9.96282450e-45 -7.09655022e-09] [ 9.45243926e-46 2.73096130e-45 1.94527205e-09] [ 4.29108012e-45 1.23976186e-44 8.83086151e-09] [ 3.37201287e-45 9.74228597e-45 6.93945996e-09] [ 4.74980416e-45 1.37229460e-44 9.77489621e-09] [ 1.98405968e-45 5.73226660e-45 4.08311095e-09] [-1.72892070e-45 -4.99512919e-45 -3.55804573e-09] [-3.21654853e-29 2.78561274e-29 -8.08151417e-09] [-3.21654853e-29 2.78561274e-29 -2.93490222e-09] [ 1.65832685e-45 4.79117223e-45 3.41276657e-09] [-3.26680710e-30 3.48201592e-30 -4.28595919e-09] [ 2.01034283e-30 -1.74100796e-30 4.92897622e-09] [ 2.33199924e-45 6.73751981e-45 4.79915587e-09] [-3.97523422e-46 -1.14850892e-45 -8.18086401e-10] [-3.73153954e-45 -1.07810162e-44 -7.67935065e-09] [ 3.29821871e-31 7.60396349e-46 5.41647146e-10] [ 3.24523035e-45 9.37599094e-45 6.67854690e-09] [ 4.22512199e-45 1.22070550e-44 8.69512248e-09] [ 2.43832355e-46 7.04470779e-46 5.01796681e-10] [ 3.21654853e-29 -2.78561274e-29 -6.21620470e-09] [ 2.01034283e-30 -1.74100796e-30 -7.90289540e-09] [-4.59156573e-46 -1.32657698e-45 -9.44924819e-10] [ 3.98460520e-45 1.15121634e-44 8.20014907e-09] [ 3.21654853e-29 -2.78561274e-29 4.33514397e-09] [-2.67349936e-45 -7.72416841e-45 -5.50194867e-09] [ 3.21654853e-29 -2.78561274e-29 -7.85540750e-09] [-1.52756399e-45 -4.41337736e-45 -3.14366213e-09] [ 2.81782922e-45 8.14116052e-45 5.79897343e-09] [ 9.34046415e-46 2.69860989e-45 1.92222804e-09] [-2.33603749e-45 -6.74918697e-45 -4.80746642e-09] [ 2.01034283e-30 -1.74100796e-30 -7.05441928e-09] [-1.00433091e-45 -2.90167308e-45 -2.06687057e-09] [ 2.03723269e-45 5.88589197e-45 4.19253877e-09] [ 3.07528562e-45 8.88499335e-45 6.32880782e-09]] stress = [-1.27667148e-11 -1.27667148e-11 1.41570344e-11 -4.41824509e-35 -4.23972859e-43 -1.49203652e-27] energy per atom = -3.0800041305458805 =============================================== 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