element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP44_156_8a7b7c_8a7b7c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7985', '17.97112', '0.079532896', '0.21590691', '0.352232', '0.48860737', '0.98858792', '0.62500134', '0.89768973', '0.7613785', '0.95451806', '0.86361224', '0.72729417', '0.59090478', '0.45452301', '0.31817164', '0.18181983', '0.04546778', '0.17047616', '0.30679985', '0.44317541', '0.57953416', '0.03411942', '0.85227968', '0.71590858', '0.99999737', '0.81818633', '0.13638844', '0.68182339', '0.27271773', '0.5454758', '0.40909844', '0.12500117', '0.80680928', '0.26137567', '0.39769993', '0.53409419', '0.94320428', '0.67047665', '0.49999858', '0.36360354', '0.63639441', '0.22729601', '0.090902862', '0.77271946', '0.90909504'] Parameter values for parameter set 1: ['3.7984', '17.971146', '0.079534534', '0.2159069', '0.35223443', '0.48860857', '0.98858791', '0.62500126', '0.85227551', '0.76135312', '0.95451666', '0.81819431', '0.72728925', '0.59090437', '0.45452349', '0.31816953', '0.18182113', '0.045465906', '0.17047368', '0.30679993', '0.4431746', '0.5795364', '0.89771125', '0.034120064', '0.71590918', '0.86362524', '0.99999783', '0.13638702', '0.68182443', '0.2727193', '0.54547338', '0.40909751', '0.12500066', '0.80683452', '0.26137363', '0.39770056', '0.53409364', '0.94317819', '0.67047489', '0.49999713', '0.36360365', '0.63639221', '0.22729561', '0.090902791', '0.7727228', '0.90909303'] 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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0795329 ] [0. 0. 0.21590691] [0. 0. 0.352232 ] [0. 0. 0.48860737] [0. 0. 0.98858792] [0. 0. 0.62500134] [0. 0. 0.89768973] [0. 0. 0.7613785 ] [0.33333333 0.66666667 0.17047616] [0.33333333 0.66666667 0.30679985] [0.33333333 0.66666667 0.44317541] [0.33333333 0.66666667 0.57953416] [0.33333333 0.66666667 0.03411942] [0.33333333 0.66666667 0.85227968] [0.33333333 0.66666667 0.71590858] [0.66666667 0.33333333 0.12500117] [0.66666667 0.33333333 0.80680928] [0.66666667 0.33333333 0.26137567] [0.66666667 0.33333333 0.39769993] [0.66666667 0.33333333 0.53409419] [0.66666667 0.33333333 0.94320428] [0.66666667 0.33333333 0.67047665] [0. 0. 0.95451806] [0. 0. 0.86361224] [0. 0. 0.72729417] [0. 0. 0.59090478] [0. 0. 0.45452301] [0. 0. 0.31817164] [0. 0. 0.18181983] [0. 0. 0.04546778] [0.33333333 0.66666667 0.99999737] [0.33333333 0.66666667 0.81818633] [0.33333333 0.66666667 0.13638844] [0.33333333 0.66666667 0.68182339] [0.33333333 0.66666667 0.27271773] [0.33333333 0.66666667 0.5454758 ] [0.33333333 0.66666667 0.40909844] [0.66666667 0.33333333 0.49999858] [0.66666667 0.33333333 0.36360354] [0.66666667 0.33333333 0.63639441] [0.66666667 0.33333333 0.22729601] [0.66666667 0.33333333 0.09090286] [0.66666667 0.33333333 0.77271946] [0.66666667 0.33333333 0.90909504]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 68.2633]] ========================================= Step Time Energy fmax BFGS: 0 15:38:39 -135.441480 0.2017 BFGS: 1 15:38:40 -135.443287 0.1989 BFGS: 2 15:38:40 -135.468300 0.1625 BFGS: 3 15:38:40 -135.485148 0.1802 BFGS: 4 15:38:40 -135.497058 0.2145 BFGS: 5 15:38:40 -135.505792 0.2080 BFGS: 6 15:38:40 -135.512308 0.1569 BFGS: 7 15:38:40 -135.515843 0.1163 BFGS: 8 15:38:40 -135.518430 0.0842 BFGS: 9 15:38:40 -135.519471 0.0513 BFGS: 10 15:38:40 -135.519885 0.0388 BFGS: 11 15:38:40 -135.520066 0.0189 BFGS: 12 15:38:40 -135.520130 0.0094 BFGS: 13 15:38:40 -135.520147 0.0089 BFGS: 14 15:38:40 -135.520155 0.0069 BFGS: 15 15:38:40 -135.520162 0.0041 BFGS: 16 15:38:40 -135.520167 0.0034 BFGS: 17 15:38:40 -135.520169 0.0023 BFGS: 18 15:38:40 -135.520170 0.0016 BFGS: 19 15:38:40 -135.520171 0.0014 BFGS: 20 15:38:40 -135.520171 0.0013 BFGS: 21 15:38:40 -135.520172 0.0015 BFGS: 22 15:38:40 -135.520172 0.0016 BFGS: 23 15:38:40 -135.520173 0.0014 BFGS: 24 15:38:40 -135.520173 0.0012 BFGS: 25 15:38:40 -135.520173 0.0011 BFGS: 26 15:38:40 -135.520174 0.0010 BFGS: 27 15:38:40 -135.520174 0.0011 BFGS: 28 15:38:40 -135.520174 0.0013 BFGS: 29 15:38:40 -135.520175 0.0014 BFGS: 30 15:38:41 -135.520175 0.0013 BFGS: 31 15:38:41 -135.520176 0.0013 BFGS: 32 15:38:41 -135.520176 0.0016 BFGS: 33 15:38:41 -135.520177 0.0020 BFGS: 34 15:38:41 -135.520177 0.0019 BFGS: 35 15:38:41 -135.520178 0.0013 BFGS: 36 15:38:41 -135.520178 0.0015 BFGS: 37 15:38:41 -135.520178 0.0015 BFGS: 38 15:38:41 -135.520179 0.0016 BFGS: 39 15:38:41 -135.520179 0.0017 BFGS: 40 15:38:41 -135.520180 0.0017 BFGS: 41 15:38:41 -135.520180 0.0012 BFGS: 42 15:38:41 -135.520180 0.0008 BFGS: 43 15:38:41 -135.520181 0.0006 BFGS: 44 15:38:41 -135.520181 0.0010 BFGS: 45 15:38:41 -135.520181 0.0014 BFGS: 46 15:38:41 -135.520181 0.0014 BFGS: 47 15:38:41 -135.520181 0.0009 BFGS: 48 15:38:41 -135.520181 0.0005 BFGS: 49 15:38:41 -135.520181 0.0004 BFGS: 50 15:38:41 -135.520181 0.0006 BFGS: 51 15:38:41 -135.520181 0.0007 BFGS: 52 15:38:41 -135.520181 0.0006 BFGS: 53 15:38:41 -135.520181 0.0004 BFGS: 54 15:38:41 -135.520182 0.0004 BFGS: 55 15:38:41 -135.520182 0.0004 BFGS: 56 15:38:41 -135.520182 0.0004 BFGS: 57 15:38:41 -135.520182 0.0004 BFGS: 58 15:38:42 -135.520182 0.0003 BFGS: 59 15:38:42 -135.520182 0.0002 BFGS: 60 15:38:42 -135.520182 0.0002 BFGS: 61 15:38:42 -135.520182 0.0002 BFGS: 62 15:38:42 -135.520182 0.0002 BFGS: 63 15:38:42 -135.520182 0.0002 BFGS: 64 15:38:42 -135.520182 0.0002 BFGS: 65 15:38:42 -135.520182 0.0001 BFGS: 66 15:38:42 -135.520182 0.0001 BFGS: 67 15:38:42 -135.520182 0.0001 BFGS: 68 15:38:42 -135.520182 0.0002 BFGS: 69 15:38:42 -135.520182 0.0002 BFGS: 70 15:38:42 -135.520182 0.0002 BFGS: 71 15:38:42 -135.520182 0.0001 BFGS: 72 15:38:42 -135.520182 0.0001 BFGS: 73 15:38:42 -135.520182 0.0000 BFGS: 74 15:38:42 -135.520182 0.0000 BFGS: 75 15:38:42 -135.520182 0.0000 BFGS: 76 15:38:42 -135.520182 0.0000 BFGS: 77 15:38:42 -135.520182 0.0000 BFGS: 78 15:38:42 -135.520182 0.0000 BFGS: 79 15:38:42 -135.520182 0.0000 BFGS: 80 15:38:42 -135.520182 0.0000 BFGS: 81 15:38:42 -135.520182 0.0000 BFGS: 82 15:38:42 -135.520182 0.0000 BFGS: 83 15:38:42 -135.520182 0.0000 BFGS: 84 15:38:42 -135.520182 0.0000 BFGS: 85 15:38:42 -135.520182 0.0000 BFGS: 86 15:38:42 -135.520182 0.0000 BFGS: 87 15:38:42 -135.520182 0.0000 BFGS: 88 15:38:42 -135.520182 0.0000 BFGS: 89 15:38:42 -135.520182 0.0000 BFGS: 90 15:38:42 -135.520182 0.0000 BFGS: 91 15:38:42 -135.520182 0.0000 BFGS: 92 15:38:42 -135.520182 0.0000 BFGS: 93 15:38:43 -135.520182 0.0000 BFGS: 94 15:38:43 -135.520182 0.0000 BFGS: 95 15:38:43 -135.520182 0.0000 BFGS: 96 15:38:43 -135.520182 0.0000 BFGS: 97 15:38:43 -135.520182 0.0000 BFGS: 98 15:38:43 -135.520182 0.0000 BFGS: 99 15:38:43 -135.520182 0.0000 BFGS: 100 15:38:43 -135.520182 0.0000 BFGS: 101 15:38:43 -135.520182 0.0000 BFGS: 102 15:38:43 -135.520182 0.0000 BFGS: 103 15:38:43 -135.520182 0.0000 BFGS: 104 15:38:43 -135.520182 0.0000 BFGS: 105 15:38:43 -135.520182 0.0000 BFGS: 106 15:38:43 -135.520182 0.0000 BFGS: 107 15:38:43 -135.520182 0.0000 BFGS: 108 15:38:43 -135.520182 0.0000 BFGS: 109 15:38:43 -135.520182 0.0000 BFGS: 110 15:38:43 -135.520182 0.0000 BFGS: 111 15:38:43 -135.520182 0.0000 BFGS: 112 15:38:43 -135.520182 0.0000 BFGS: 113 15:38:43 -135.520182 0.0000 BFGS: 114 15:38:43 -135.520182 0.0000 BFGS: 115 15:38:43 -135.520182 0.0000 BFGS: 116 15:38:43 -135.520182 0.0000 BFGS: 117 15:38:43 -135.520182 0.0000 BFGS: 118 15:38:43 -135.520182 0.0000 BFGS: 119 15:38:43 -135.520182 0.0000 BFGS: 120 15:38:43 -135.520182 0.0000 BFGS: 121 15:38:43 -135.520182 0.0000 BFGS: 122 15:38:44 -135.520182 0.0000 BFGS: 123 15:38:44 -135.520182 0.0000 BFGS: 124 15:38:44 -135.520182 0.0000 BFGS: 125 15:38:44 -135.520182 0.0000 BFGS: 126 15:38:44 -135.520182 0.0000 BFGS: 127 15:38:44 -135.520182 0.0000 BFGS: 128 15:38:44 -135.520182 0.0000 BFGS: 129 15:38:44 -135.520182 0.0000 BFGS: 130 15:38:44 -135.520182 0.0000 BFGS: 131 15:38:44 -135.520182 0.0000 BFGS: 132 15:38:44 -135.520182 0.0000 BFGS: 133 15:38:44 -135.520182 0.0000 BFGS: 134 15:38:44 -135.520182 0.0000 BFGS: 135 15:38:44 -135.520182 0.0000 BFGS: 136 15:38:44 -135.520182 0.0000 BFGS: 137 15:38:44 -135.520182 0.0000 BFGS: 138 15:38:44 -135.520182 0.0000 BFGS: 139 15:38:44 -135.520182 0.0000 BFGS: 140 15:38:44 -135.520182 0.0000 BFGS: 141 15:38:44 -135.520182 0.0000 BFGS: 142 15:38:44 -135.520182 0.0000 BFGS: 143 15:38:44 -135.520182 0.0000 BFGS: 144 15:38:44 -135.520182 0.0000 BFGS: 145 15:38:44 -135.520182 0.0000 BFGS: 146 15:38:44 -135.520182 0.0000 BFGS: 147 15:38:44 -135.520182 0.0000 BFGS: 148 15:38:44 -135.520182 0.0000 BFGS: 149 15:38:44 -135.520182 0.0000 BFGS: 150 15:38:44 -135.520182 0.0000 BFGS: 151 15:38:45 -135.520182 0.0000 BFGS: 152 15:38:45 -135.520182 0.0000 BFGS: 153 15:38:45 -135.520182 0.0000 BFGS: 154 15:38:45 -135.520182 0.0000 BFGS: 155 15:38:45 -135.520182 0.0000 BFGS: 156 15:38:45 -135.520182 0.0000 BFGS: 157 15:38:45 -135.520182 0.0000 BFGS: 158 15:38:45 -135.520182 0.0000 BFGS: 159 15:38:45 -135.520182 0.0000 BFGS: 160 15:38:45 -135.520182 0.0000 BFGS: 161 15:38:45 -135.520182 0.0000 BFGS: 162 15:38:45 -135.520182 0.0000 BFGS: 163 15:38:45 -135.520182 0.0000 BFGS: 164 15:38:45 -135.520182 0.0000 BFGS: 165 15:38:45 -135.520182 0.0000 BFGS: 166 15:38:45 -135.520182 0.0000 BFGS: 167 15:38:45 -135.520182 0.0000 BFGS: 168 15:38:45 -135.520182 0.0000 BFGS: 169 15:38:45 -135.520182 0.0000 BFGS: 170 15:38:45 -135.520182 0.0000 BFGS: 171 15:38:45 -135.520182 0.0000 BFGS: 172 15:38:45 -135.520182 0.0000 BFGS: 173 15:38:45 -135.520182 0.0000 BFGS: 174 15:38:45 -135.520182 0.0000 BFGS: 175 15:38:45 -135.520182 0.0000 BFGS: 176 15:38:45 -135.520182 0.0000 BFGS: 177 15:38:45 -135.520182 0.0000 BFGS: 178 15:38:45 -135.520182 0.0000 BFGS: 179 15:38:46 -135.520182 0.0000 BFGS: 180 15:38:46 -135.520182 0.0000 BFGS: 181 15:38:46 -135.520182 0.0000 BFGS: 182 15:38:46 -135.520182 0.0000 BFGS: 183 15:38:46 -135.520182 0.0000 BFGS: 184 15:38:46 -135.520182 0.0000 BFGS: 185 15:38:46 -135.520182 0.0000 BFGS: 186 15:38:46 -135.520182 0.0000 BFGS: 187 15:38:46 -135.520182 0.0000 BFGS: 188 15:38:46 -135.520182 0.0000 BFGS: 189 15:38:46 -135.520182 0.0000 BFGS: 190 15:38:46 -135.520182 0.0000 BFGS: 191 15:38:46 -135.520182 0.0000 BFGS: 192 15:38:46 -135.520182 0.0000 BFGS: 193 15:38:46 -135.520182 0.0000 BFGS: 194 15:38:46 -135.520182 0.0000 BFGS: 195 15:38:46 -135.520182 0.0000 BFGS: 196 15:38:46 -135.520182 0.0000 BFGS: 197 15:38:46 -135.520182 0.0000 BFGS: 198 15:38:46 -135.520182 0.0000 BFGS: 199 15:38:46 -135.520182 0.0000 BFGS: 200 15:38:46 -135.520182 0.0000 BFGS: 201 15:38:46 -135.520182 0.0000 BFGS: 202 15:38:46 -135.520182 0.0000 BFGS: 203 15:38:46 -135.520182 0.0000 BFGS: 204 15:38:46 -135.520182 0.0000 BFGS: 205 15:38:46 -135.520182 0.0000 BFGS: 206 15:38:46 -135.520182 0.0000 BFGS: 207 15:38:46 -135.520182 0.0000 BFGS: 208 15:38:46 -135.520182 0.0000 BFGS: 209 15:38:46 -135.520182 0.0000 BFGS: 210 15:38:46 -135.520182 0.0000 BFGS: 211 15:38:46 -135.520182 0.0000 BFGS: 212 15:38:46 -135.520182 0.0000 Minimization converged after 212 steps. Maximum force component: 9.91015772222603e-09 eV/Angstrom Maximum stress component: 1.750448715286281e-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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 7.95431821e-02] [4.81338764e-35 0.00000000e+00 2.15906818e-01] [4.17880589e-36 0.00000000e+00 3.52270455e-01] [1.07503537e-36 0.00000000e+00 4.88634091e-01] [0.00000000e+00 2.85314591e-36 9.88634091e-01] [3.21636594e-36 0.00000000e+00 6.24997727e-01] [8.51755573e-37 0.00000000e+00 8.97725000e-01] [0.00000000e+00 7.44769133e-36 7.61361364e-01] [3.33333333e-01 6.66666667e-01 1.70452273e-01] [3.33333333e-01 6.66666667e-01 3.06815909e-01] [3.33333333e-01 6.66666667e-01 4.43179546e-01] [3.33333333e-01 6.66666667e-01 5.79543182e-01] [3.33333333e-01 6.66666667e-01 3.40886366e-02] [3.33333333e-01 6.66666667e-01 8.52270455e-01] [3.33333333e-01 6.66666667e-01 7.15906818e-01] [6.66666667e-01 3.33333333e-01 1.24997728e-01] [6.66666667e-01 3.33333333e-01 8.06815909e-01] [6.66666667e-01 3.33333333e-01 2.61361364e-01] [6.66666667e-01 3.33333333e-01 3.97725000e-01] [6.66666667e-01 3.33333333e-01 5.34088637e-01] [6.66666667e-01 3.33333333e-01 9.43179546e-01] [6.66666667e-01 3.33333333e-01 6.70452273e-01] [6.44883203e-37 0.00000000e+00 9.54543182e-01] [0.00000000e+00 6.17782094e-36 8.63634091e-01] [0.00000000e+00 9.10648074e-37 7.27270455e-01] [0.00000000e+00 9.20786270e-38 5.90906818e-01] [2.05577154e-36 0.00000000e+00 4.54543182e-01] [0.00000000e+00 1.71368862e-37 3.18179546e-01] [2.20471391e-37 0.00000000e+00 1.81815909e-01] [2.71239964e-38 0.00000000e+00 4.54522730e-02] [3.33333333e-01 6.66666667e-01 9.99997727e-01] [3.33333333e-01 6.66666667e-01 8.18179546e-01] [3.33333333e-01 6.66666667e-01 1.36361364e-01] [3.33333333e-01 6.66666667e-01 6.81815909e-01] [3.33333333e-01 6.66666667e-01 2.72725000e-01] [3.33333333e-01 6.66666667e-01 5.45452273e-01] [3.33333333e-01 6.66666667e-01 4.09088637e-01] [6.66666667e-01 3.33333333e-01 4.99997728e-01] [6.66666667e-01 3.33333333e-01 3.63634091e-01] [6.66666667e-01 3.33333333e-01 6.36361364e-01] [6.66666667e-01 3.33333333e-01 2.27270455e-01] [6.66666667e-01 3.33333333e-01 9.09068184e-02] [6.66666667e-01 3.33333333e-01 7.72725000e-01] [6.66666667e-01 3.33333333e-01 9.09088636e-01]] cellpar = Cell([[3.822618442486473, 1.0242527177533531e-18, -1.3330141301931294e-33], [-1.9113092212432365, 3.310484680168196, -2.6660285032532094e-33], [-2.3945395966844265e-32, -6.912440936947571e-32, 68.66540754645132]]) forces = [[ 1.81255344e-42 5.23239149e-42 -5.19764722e-09] [-5.67961122e-43 -1.63956266e-42 1.62867559e-09] [-9.29350768e-43 -2.68280479e-42 2.66499035e-09] [ 2.29146776e-42 6.61489815e-42 -6.57097372e-09] [-5.49826194e-43 -1.58721163e-42 1.57667218e-09] [-2.26659143e-42 -6.54308636e-42 6.49963877e-09] [-2.77583468e-42 -8.01314511e-42 7.95993600e-09] [ 2.52402762e-42 7.28624070e-42 -7.23785840e-09] [-3.79856548e-43 -1.09655149e-42 1.08927013e-09] [-1.30694172e-42 -3.77281606e-42 3.74776370e-09] [ 1.70559839e-42 4.92363882e-42 -4.89094473e-09] [-7.34845087e-43 -2.12131521e-42 2.10722919e-09] [ 1.00907553e-42 2.91295037e-42 -2.89360772e-09] [-4.84100380e-43 -1.39747753e-42 1.38819796e-09] [-1.32444814e-43 -3.82335275e-43 3.79796481e-10] [ 1.27804551e-42 3.68939988e-42 -3.66490143e-09] [ 3.35772621e-42 9.69292141e-42 -9.62855821e-09] [-6.82199846e-43 -1.96934148e-42 1.95626460e-09] [-1.90898588e-43 -5.51076799e-43 5.47417524e-10] [ 7.32600571e-43 2.11483585e-42 -2.10079286e-09] [-1.69817266e-42 -4.90220258e-42 4.86965084e-09] [-2.21918530e-42 -6.40623664e-42 6.36369777e-09] [-9.34957554e-43 -2.69899019e-42 2.68106828e-09] [-1.92130065e-42 -5.54631766e-42 5.50948884e-09] [ 1.36859368e-42 3.95078996e-42 -3.92455582e-09] [-1.68680664e-42 -4.86939172e-42 4.83705785e-09] [ 2.03181741e-42 5.86535209e-42 -5.82640482e-09] [-1.12340879e-42 -3.24300208e-42 3.22146781e-09] [-8.88302054e-43 -2.56430735e-42 2.54727976e-09] [ 1.48236044e-42 4.27920633e-42 -4.25079143e-09] [-8.04137132e-30 6.96403184e-30 -1.59554046e-09] [ 1.22856767e-42 3.54656964e-42 -3.52301961e-09] [ 5.23683446e-43 1.51174401e-42 -1.50170568e-09] [-1.03482518e-42 -2.98728320e-42 2.96744696e-09] [-8.41774404e-43 -2.42999358e-42 2.41385787e-09] [ 6.99168730e-44 2.01832643e-43 -2.00492428e-10] [ 9.20176853e-43 2.65632197e-42 -2.63868339e-09] [ 1.26105680e-42 3.64035770e-42 -3.61618490e-09] [-5.11139002e-43 -1.47553132e-42 1.46573345e-09] [-2.40970455e-42 -6.95621840e-42 6.91002753e-09] [-7.52551291e-43 -2.17242862e-42 2.15800320e-09] [ 1.76873837e-42 5.10590825e-42 -5.07200386e-09] [ 3.45592722e-42 9.97640331e-42 -9.91015772e-09] [-2.35536037e-42 -6.79934024e-42 6.75419107e-09]] stress = [-2.78212004e-14 -2.78212004e-14 -1.75044872e-12 -2.43102539e-40 -8.42131900e-41 1.30639455e-30] energy per atom = -3.0800041305459045 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.07953453] [0. 0. 0.2159069 ] [0. 0. 0.35223443] [0. 0. 0.48860857] [0. 0. 0.98858791] [0. 0. 0.62500126] [0. 0. 0.85227551] [0. 0. 0.76135312] [0.33333333 0.66666667 0.17047368] [0.33333333 0.66666667 0.30679993] [0.33333333 0.66666667 0.4431746 ] [0.33333333 0.66666667 0.5795364 ] [0.33333333 0.66666667 0.89771125] [0.33333333 0.66666667 0.03412006] [0.33333333 0.66666667 0.71590918] [0.66666667 0.33333333 0.12500066] [0.66666667 0.33333333 0.80683452] [0.66666667 0.33333333 0.26137363] [0.66666667 0.33333333 0.39770056] [0.66666667 0.33333333 0.53409364] [0.66666667 0.33333333 0.94317819] [0.66666667 0.33333333 0.67047489] [0. 0. 0.95451666] [0. 0. 0.81819431] [0. 0. 0.72728925] [0. 0. 0.59090437] [0. 0. 0.45452349] [0. 0. 0.31816953] [0. 0. 0.18182113] [0. 0. 0.04546591] [0.33333333 0.66666667 0.86362524] [0.33333333 0.66666667 0.99999783] [0.33333333 0.66666667 0.13638702] [0.33333333 0.66666667 0.68182443] [0.33333333 0.66666667 0.2727193 ] [0.33333333 0.66666667 0.54547338] [0.33333333 0.66666667 0.40909751] [0.66666667 0.33333333 0.49999713] [0.66666667 0.33333333 0.36360365] [0.66666667 0.33333333 0.63639221] [0.66666667 0.33333333 0.22729561] [0.66666667 0.33333333 0.09090279] [0.66666667 0.33333333 0.7727228 ] [0.66666667 0.33333333 0.90909303]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 68.2616]] ========================================= Step Time Energy fmax BFGS: 0 15:38:50 -135.440878 0.2024 BFGS: 1 15:38:50 -135.442675 0.1997 BFGS: 2 15:38:50 -135.468063 0.1610 BFGS: 3 15:38:50 -135.485821 0.1546 BFGS: 4 15:38:50 -135.498580 0.1865 BFGS: 5 15:38:50 -135.507750 0.1847 BFGS: 6 15:38:50 -135.514021 0.1466 BFGS: 7 15:38:50 -135.516906 0.0938 BFGS: 8 15:38:51 -135.518606 0.0665 BFGS: 9 15:38:51 -135.519435 0.0442 BFGS: 10 15:38:51 -135.519785 0.0416 BFGS: 11 15:38:51 -135.520008 0.0247 BFGS: 12 15:38:51 -135.520114 0.0088 BFGS: 13 15:38:51 -135.520143 0.0078 BFGS: 14 15:38:51 -135.520151 0.0064 BFGS: 15 15:38:51 -135.520158 0.0044 BFGS: 16 15:38:51 -135.520164 0.0045 BFGS: 17 15:38:51 -135.520167 0.0044 BFGS: 18 15:38:51 -135.520169 0.0026 BFGS: 19 15:38:51 -135.520170 0.0022 BFGS: 20 15:38:51 -135.520171 0.0027 BFGS: 21 15:38:51 -135.520171 0.0025 BFGS: 22 15:38:51 -135.520172 0.0016 BFGS: 23 15:38:51 -135.520173 0.0014 BFGS: 24 15:38:51 -135.520173 0.0013 BFGS: 25 15:38:51 -135.520173 0.0012 BFGS: 26 15:38:51 -135.520173 0.0011 BFGS: 27 15:38:51 -135.520174 0.0010 BFGS: 28 15:38:51 -135.520174 0.0013 BFGS: 29 15:38:51 -135.520175 0.0016 BFGS: 30 15:38:51 -135.520175 0.0018 BFGS: 31 15:38:51 -135.520176 0.0015 BFGS: 32 15:38:51 -135.520176 0.0015 BFGS: 33 15:38:51 -135.520177 0.0015 BFGS: 34 15:38:51 -135.520178 0.0019 BFGS: 35 15:38:51 -135.520178 0.0020 BFGS: 36 15:38:51 -135.520179 0.0016 BFGS: 37 15:38:51 -135.520179 0.0013 BFGS: 38 15:38:51 -135.520180 0.0009 BFGS: 39 15:38:51 -135.520180 0.0009 BFGS: 40 15:38:51 -135.520180 0.0009 BFGS: 41 15:38:51 -135.520180 0.0010 BFGS: 42 15:38:52 -135.520180 0.0010 BFGS: 43 15:38:52 -135.520181 0.0008 BFGS: 44 15:38:52 -135.520181 0.0009 BFGS: 45 15:38:52 -135.520181 0.0013 BFGS: 46 15:38:52 -135.520181 0.0015 BFGS: 47 15:38:52 -135.520181 0.0012 BFGS: 48 15:38:52 -135.520181 0.0006 BFGS: 49 15:38:52 -135.520181 0.0003 BFGS: 50 15:38:52 -135.520182 0.0003 BFGS: 51 15:38:52 -135.520182 0.0004 BFGS: 52 15:38:52 -135.520182 0.0004 BFGS: 53 15:38:52 -135.520182 0.0003 BFGS: 54 15:38:52 -135.520182 0.0002 BFGS: 55 15:38:52 -135.520182 0.0002 BFGS: 56 15:38:52 -135.520182 0.0002 BFGS: 57 15:38:52 -135.520182 0.0002 BFGS: 58 15:38:52 -135.520182 0.0002 BFGS: 59 15:38:52 -135.520182 0.0002 BFGS: 60 15:38:52 -135.520182 0.0002 BFGS: 61 15:38:52 -135.520182 0.0002 BFGS: 62 15:38:52 -135.520182 0.0002 BFGS: 63 15:38:52 -135.520182 0.0002 BFGS: 64 15:38:52 -135.520182 0.0001 BFGS: 65 15:38:52 -135.520182 0.0001 BFGS: 66 15:38:52 -135.520182 0.0001 BFGS: 67 15:38:52 -135.520182 0.0001 BFGS: 68 15:38:52 -135.520182 0.0001 BFGS: 69 15:38:53 -135.520182 0.0001 BFGS: 70 15:38:53 -135.520182 0.0001 BFGS: 71 15:38:53 -135.520182 0.0001 BFGS: 72 15:38:53 -135.520182 0.0000 BFGS: 73 15:38:53 -135.520182 0.0000 BFGS: 74 15:38:53 -135.520182 0.0000 BFGS: 75 15:38:53 -135.520182 0.0000 BFGS: 76 15:38:53 -135.520182 0.0000 BFGS: 77 15:38:53 -135.520182 0.0000 BFGS: 78 15:38:53 -135.520182 0.0000 BFGS: 79 15:38:53 -135.520182 0.0000 BFGS: 80 15:38:53 -135.520182 0.0000 BFGS: 81 15:38:53 -135.520182 0.0000 BFGS: 82 15:38:53 -135.520182 0.0000 BFGS: 83 15:38:53 -135.520182 0.0000 BFGS: 84 15:38:53 -135.520182 0.0000 BFGS: 85 15:38:53 -135.520182 0.0000 BFGS: 86 15:38:53 -135.520182 0.0000 BFGS: 87 15:38:53 -135.520182 0.0000 BFGS: 88 15:38:53 -135.520182 0.0000 BFGS: 89 15:38:53 -135.520182 0.0000 BFGS: 90 15:38:53 -135.520182 0.0000 BFGS: 91 15:38:53 -135.520182 0.0000 BFGS: 92 15:38:54 -135.520182 0.0000 BFGS: 93 15:38:54 -135.520182 0.0000 BFGS: 94 15:38:54 -135.520182 0.0000 BFGS: 95 15:38:54 -135.520182 0.0000 BFGS: 96 15:38:54 -135.520182 0.0000 BFGS: 97 15:38:54 -135.520182 0.0000 BFGS: 98 15:38:54 -135.520182 0.0000 BFGS: 99 15:38:54 -135.520182 0.0000 BFGS: 100 15:38:54 -135.520182 0.0000 BFGS: 101 15:38:54 -135.520182 0.0000 BFGS: 102 15:38:54 -135.520182 0.0000 BFGS: 103 15:38:54 -135.520182 0.0000 BFGS: 104 15:38:54 -135.520182 0.0000 BFGS: 105 15:38:54 -135.520182 0.0000 BFGS: 106 15:38:54 -135.520182 0.0000 BFGS: 107 15:38:54 -135.520182 0.0000 BFGS: 108 15:38:54 -135.520182 0.0000 BFGS: 109 15:38:54 -135.520182 0.0000 BFGS: 110 15:38:54 -135.520182 0.0000 BFGS: 111 15:38:54 -135.520182 0.0000 BFGS: 112 15:38:54 -135.520182 0.0000 BFGS: 113 15:38:54 -135.520182 0.0000 BFGS: 114 15:38:54 -135.520182 0.0000 BFGS: 115 15:38:54 -135.520182 0.0000 BFGS: 116 15:38:54 -135.520182 0.0000 BFGS: 117 15:38:54 -135.520182 0.0000 BFGS: 118 15:38:54 -135.520182 0.0000 BFGS: 119 15:38:55 -135.520182 0.0000 BFGS: 120 15:38:55 -135.520182 0.0000 BFGS: 121 15:38:55 -135.520182 0.0000 BFGS: 122 15:38:55 -135.520182 0.0000 BFGS: 123 15:38:55 -135.520182 0.0000 BFGS: 124 15:38:55 -135.520182 0.0000 BFGS: 125 15:38:55 -135.520182 0.0000 BFGS: 126 15:38:55 -135.520182 0.0000 BFGS: 127 15:38:55 -135.520182 0.0000 BFGS: 128 15:38:55 -135.520182 0.0000 BFGS: 129 15:38:55 -135.520182 0.0000 BFGS: 130 15:38:55 -135.520182 0.0000 BFGS: 131 15:38:55 -135.520182 0.0000 BFGS: 132 15:38:55 -135.520182 0.0000 BFGS: 133 15:38:55 -135.520182 0.0000 BFGS: 134 15:38:55 -135.520182 0.0000 BFGS: 135 15:38:55 -135.520182 0.0000 BFGS: 136 15:38:55 -135.520182 0.0000 BFGS: 137 15:38:55 -135.520182 0.0000 BFGS: 138 15:38:55 -135.520182 0.0000 BFGS: 139 15:38:55 -135.520182 0.0000 BFGS: 140 15:38:55 -135.520182 0.0000 BFGS: 141 15:38:55 -135.520182 0.0000 BFGS: 142 15:38:55 -135.520182 0.0000 BFGS: 143 15:38:56 -135.520182 0.0000 BFGS: 144 15:38:56 -135.520182 0.0000 BFGS: 145 15:38:56 -135.520182 0.0000 BFGS: 146 15:38:56 -135.520182 0.0000 BFGS: 147 15:38:56 -135.520182 0.0000 BFGS: 148 15:38:56 -135.520182 0.0000 BFGS: 149 15:38:56 -135.520182 0.0000 BFGS: 150 15:38:56 -135.520182 0.0000 BFGS: 151 15:38:56 -135.520182 0.0000 BFGS: 152 15:38:56 -135.520182 0.0000 BFGS: 153 15:38:56 -135.520182 0.0000 BFGS: 154 15:38:56 -135.520182 0.0000 BFGS: 155 15:38:56 -135.520182 0.0000 BFGS: 156 15:38:56 -135.520182 0.0000 BFGS: 157 15:38:56 -135.520182 0.0000 BFGS: 158 15:38:56 -135.520182 0.0000 BFGS: 159 15:38:56 -135.520182 0.0000 BFGS: 160 15:38:56 -135.520182 0.0000 BFGS: 161 15:38:56 -135.520182 0.0000 BFGS: 162 15:38:56 -135.520182 0.0000 BFGS: 163 15:38:56 -135.520182 0.0000 BFGS: 164 15:38:56 -135.520182 0.0000 BFGS: 165 15:38:56 -135.520182 0.0000 BFGS: 166 15:38:56 -135.520182 0.0000 BFGS: 167 15:38:56 -135.520182 0.0000 BFGS: 168 15:38:56 -135.520182 0.0000 BFGS: 169 15:38:56 -135.520182 0.0000 BFGS: 170 15:38:56 -135.520182 0.0000 BFGS: 171 15:38:56 -135.520182 0.0000 BFGS: 172 15:38:56 -135.520182 0.0000 BFGS: 173 15:38:56 -135.520182 0.0000 BFGS: 174 15:38:56 -135.520182 0.0000 BFGS: 175 15:38:56 -135.520182 0.0000 BFGS: 176 15:38:56 -135.520182 0.0000 BFGS: 177 15:38:56 -135.520182 0.0000 BFGS: 178 15:38:56 -135.520182 0.0000 BFGS: 179 15:38:56 -135.520182 0.0000 BFGS: 180 15:38:56 -135.520182 0.0000 BFGS: 181 15:38:56 -135.520182 0.0000 BFGS: 182 15:38:56 -135.520182 0.0000 BFGS: 183 15:38:56 -135.520182 0.0000 BFGS: 184 15:38:56 -135.520182 0.0000 BFGS: 185 15:38:56 -135.520182 0.0000 BFGS: 186 15:38:56 -135.520182 0.0000 BFGS: 187 15:38:56 -135.520182 0.0000 BFGS: 188 15:38:56 -135.520182 0.0000 BFGS: 189 15:38:56 -135.520182 0.0000 BFGS: 190 15:38:56 -135.520182 0.0000 BFGS: 191 15:38:56 -135.520182 0.0000 BFGS: 192 15:38:56 -135.520182 0.0000 BFGS: 193 15:38:56 -135.520182 0.0000 BFGS: 194 15:38:56 -135.520182 0.0000 BFGS: 195 15:38:56 -135.520182 0.0000 BFGS: 196 15:38:56 -135.520182 0.0000 BFGS: 197 15:38:56 -135.520182 0.0000 BFGS: 198 15:38:56 -135.520182 0.0000 BFGS: 199 15:38:56 -135.520182 0.0000 Minimization converged after 199 steps. Maximum force component: 9.82984284247923e-09 eV/Angstrom Maximum stress component: 5.847882439090837e-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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.37419263e-32 1.86165363e-32 7.95431821e-02] [1.49600594e-32 4.28180335e-32 2.15906818e-01] [2.27050114e-32 2.60631508e-32 3.52270455e-01] [3.56208333e-32 7.44661452e-32 4.88634091e-01] [5.90740876e-32 1.11699218e-31 9.88634091e-01] [7.43145773e-32 7.44661452e-32 6.24997727e-01] [7.99174454e-32 1.34039061e-31 8.52270455e-01] [1.15155204e-31 1.78718748e-31 7.61361364e-01] [3.33333333e-01 6.66666667e-01 1.70452273e-01] [3.33333333e-01 6.66666667e-01 3.06815909e-01] [3.33333333e-01 6.66666667e-01 4.43179546e-01] [3.33333333e-01 6.66666667e-01 5.79543182e-01] [3.33333333e-01 6.66666667e-01 8.97725000e-01] [3.33333333e-01 6.66666667e-01 3.40886365e-02] [3.33333333e-01 6.66666667e-01 7.15906818e-01] [6.66666667e-01 3.33333333e-01 1.24997728e-01] [6.66666667e-01 3.33333333e-01 8.06815909e-01] [6.66666667e-01 3.33333333e-01 2.61361364e-01] [6.66666667e-01 3.33333333e-01 3.97725000e-01] [6.66666667e-01 3.33333333e-01 5.34088637e-01] [6.66666667e-01 3.33333333e-01 9.43179545e-01] [6.66666667e-01 3.33333333e-01 6.70452273e-01] [1.00493482e-31 1.04252603e-31 9.54543182e-01] [7.41988238e-32 9.68059888e-32 8.18179546e-01] [1.26556633e-31 1.56378905e-31 7.27270455e-01] [7.08585915e-32 1.19145832e-31 5.90906818e-01] [4.36820299e-32 7.44661452e-32 4.54543182e-01] [2.69850241e-32 2.97864581e-32 3.18179545e-01] [2.36647766e-32 2.23398436e-32 1.81815909e-01] [7.80902458e-33 9.77368156e-33 4.54522729e-02] [3.33333333e-01 6.66666667e-01 8.63634091e-01] [3.33333333e-01 6.66666667e-01 9.99997727e-01] [3.33333333e-01 6.66666667e-01 1.36361364e-01] [3.33333333e-01 6.66666667e-01 6.81815909e-01] [3.33333333e-01 6.66666667e-01 2.72725000e-01] [3.33333333e-01 6.66666667e-01 5.45452273e-01] [3.33333333e-01 6.66666667e-01 4.09088637e-01] [6.66666667e-01 3.33333333e-01 4.99997727e-01] [6.66666667e-01 3.33333333e-01 3.63634091e-01] [6.66666667e-01 3.33333333e-01 6.36361364e-01] [6.66666667e-01 3.33333333e-01 2.27270455e-01] [6.66666667e-01 3.33333333e-01 9.09068184e-02] [6.66666667e-01 3.33333333e-01 7.72725000e-01] [6.66666667e-01 3.33333333e-01 9.09088636e-01]] cellpar = Cell([[3.822618442484426, -1.853095785898404e-18, -4.199162551486999e-18], [-1.911309221242213, 3.310484680166417, -8.580542380109322e-18], [-7.544848647737911e-17, -2.2158091127448408e-16, 68.66540754621082]]) forces = [[ 9.05047627e-27 2.65798941e-26 -8.23680726e-09] [-4.64708195e-27 -1.36439616e-26 4.22837847e-09] [-2.59359766e-27 -7.61318557e-27 2.35950949e-09] [ 9.04515463e-27 2.65642652e-26 -8.23196405e-09] [-8.71796382e-27 -2.56033548e-26 7.93418883e-09] [-6.98781630e-27 -2.05221705e-26 6.35958754e-09] [ 1.30047113e-27 3.80399889e-27 -1.17989508e-09] [ 5.58725580e-27 1.64127565e-26 -5.08585705e-09] [ 1.59215629e-27 4.67592470e-27 -1.44901595e-09] [-7.81311233e-27 -2.29459414e-26 7.11068661e-09] [ 7.23274324e-27 2.12261941e-26 -6.57883549e-09] [-8.80320318e-27 -2.58536900e-26 8.01176488e-09] [-1.99593889e-27 -5.86177376e-27 1.81649711e-09] [ 2.84125019e-28 8.34432652e-28 -2.58581201e-10] [ 2.59081460e-27 7.60883468e-27 -2.35789144e-09] [ 1.07230930e-26 3.14921189e-26 -9.75904995e-09] [ 4.04363441e-27 1.18757796e-26 -3.68016922e-09] [-7.55478538e-27 -2.21872738e-26 6.87558414e-09] [ 4.32145623e-27 1.26914701e-26 -3.93294242e-09] [ 1.64834448e-27 4.84094101e-27 -1.50015263e-09] [-7.81202097e-27 -2.29419982e-26 7.10946467e-09] [-2.26119698e-27 -6.64079707e-27 2.05790758e-09] [-6.78427356e-27 -1.99243959e-26 6.17434399e-09] [ 2.15650720e-27 6.33716138e-27 -1.96354457e-09] [ 4.82545150e-27 1.41716288e-26 -4.39162678e-09] [-9.22190322e-27 -2.70680592e-26 8.38916313e-09] [ 7.75212329e-27 2.27668257e-26 -7.05518070e-09] [-4.45120749e-27 -1.30725301e-26 4.05102860e-09] [-3.22507589e-27 -9.47156513e-27 2.93513045e-09] [ 4.20810005e-27 1.23432698e-26 -3.82611814e-09] [ 5.64180544e-28 1.65691381e-27 -5.13458769e-10] [-2.17587643e-27 -6.40551354e-27 1.98391685e-09] [ 8.52177996e-27 2.50271922e-26 -7.75564257e-09] [ 2.20597801e-27 6.47862720e-27 -2.00765298e-09] [-6.90030526e-27 -2.02651637e-26 6.27994404e-09] [-4.80261145e-27 -1.41045510e-26 4.37084013e-09] [ 6.41801196e-27 1.88487404e-26 -5.84101056e-09] [ 5.33277331e-27 1.56653795e-26 -4.85425342e-09] [ 6.79157353e-28 1.99458349e-27 -6.18098767e-10] [-4.99688227e-27 -1.46750953e-26 4.54764534e-09] [-8.10600827e-27 -2.38092175e-26 7.37793630e-09] [ 1.08018843e-26 3.17196947e-26 -9.82984284e-09] [ 4.89321714e-27 1.43706463e-26 -4.45330006e-09] [-5.91956383e-27 -1.73848729e-26 5.38737464e-09]] stress = [-1.33528091e-12 -1.33528091e-12 -5.84788244e-12 -8.17365550e-28 1.36768717e-27 -4.16499656e-28] energy per atom = -3.080004130545889 =============================================== 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