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 12:55:24 -135.441480 0.201680 BFGS: 1 12:55:24 -135.443287 0.198911 BFGS: 2 12:55:25 -135.468300 0.162478 BFGS: 3 12:55:25 -135.485148 0.180241 BFGS: 4 12:55:25 -135.497058 0.214473 BFGS: 5 12:55:25 -135.505792 0.207981 BFGS: 6 12:55:26 -135.512308 0.156915 BFGS: 7 12:55:26 -135.515843 0.116340 BFGS: 8 12:55:26 -135.518430 0.084224 BFGS: 9 12:55:26 -135.519471 0.051269 BFGS: 10 12:55:27 -135.519885 0.038804 BFGS: 11 12:55:27 -135.520066 0.018917 BFGS: 12 12:55:27 -135.520130 0.009352 BFGS: 13 12:55:27 -135.520147 0.008864 BFGS: 14 12:55:27 -135.520155 0.006919 BFGS: 15 12:55:28 -135.520162 0.004066 BFGS: 16 12:55:28 -135.520167 0.003401 BFGS: 17 12:55:28 -135.520169 0.002251 BFGS: 18 12:55:28 -135.520170 0.001595 BFGS: 19 12:55:29 -135.520171 0.001393 BFGS: 20 12:55:29 -135.520171 0.001307 BFGS: 21 12:55:29 -135.520172 0.001457 BFGS: 22 12:55:30 -135.520172 0.001610 BFGS: 23 12:55:30 -135.520173 0.001358 BFGS: 24 12:55:30 -135.520173 0.001243 BFGS: 25 12:55:30 -135.520173 0.001139 BFGS: 26 12:55:30 -135.520174 0.001050 BFGS: 27 12:55:30 -135.520174 0.001136 BFGS: 28 12:55:30 -135.520174 0.001250 BFGS: 29 12:55:30 -135.520175 0.001429 BFGS: 30 12:55:30 -135.520175 0.001302 BFGS: 31 12:55:30 -135.520176 0.001328 BFGS: 32 12:55:30 -135.520176 0.001584 BFGS: 33 12:55:31 -135.520177 0.001996 BFGS: 34 12:55:31 -135.520177 0.001906 BFGS: 35 12:55:31 -135.520178 0.001265 BFGS: 36 12:55:31 -135.520178 0.001543 BFGS: 37 12:55:32 -135.520178 0.001514 BFGS: 38 12:55:32 -135.520179 0.001580 BFGS: 39 12:55:32 -135.520179 0.001707 BFGS: 40 12:55:32 -135.520180 0.001706 BFGS: 41 12:55:32 -135.520180 0.001244 BFGS: 42 12:55:32 -135.520180 0.000821 BFGS: 43 12:55:33 -135.520181 0.000574 BFGS: 44 12:55:33 -135.520181 0.001042 BFGS: 45 12:55:33 -135.520181 0.001376 BFGS: 46 12:55:33 -135.520181 0.001353 BFGS: 47 12:55:33 -135.520181 0.000899 BFGS: 48 12:55:33 -135.520181 0.000513 BFGS: 49 12:55:34 -135.520181 0.000405 BFGS: 50 12:55:34 -135.520181 0.000563 BFGS: 51 12:55:35 -135.520181 0.000665 BFGS: 52 12:55:36 -135.520181 0.000578 BFGS: 53 12:55:36 -135.520181 0.000432 BFGS: 54 12:55:36 -135.520182 0.000376 BFGS: 55 12:55:36 -135.520182 0.000444 BFGS: 56 12:55:36 -135.520182 0.000407 BFGS: 57 12:55:36 -135.520182 0.000376 BFGS: 58 12:55:37 -135.520182 0.000306 BFGS: 59 12:55:37 -135.520182 0.000223 BFGS: 60 12:55:37 -135.520182 0.000194 BFGS: 61 12:55:37 -135.520182 0.000214 BFGS: 62 12:55:37 -135.520182 0.000227 BFGS: 63 12:55:37 -135.520182 0.000221 BFGS: 64 12:55:37 -135.520182 0.000191 BFGS: 65 12:55:38 -135.520182 0.000142 BFGS: 66 12:55:38 -135.520182 0.000129 BFGS: 67 12:55:38 -135.520182 0.000149 BFGS: 68 12:55:38 -135.520182 0.000180 BFGS: 69 12:55:38 -135.520182 0.000203 BFGS: 70 12:55:38 -135.520182 0.000195 BFGS: 71 12:55:38 -135.520182 0.000145 BFGS: 72 12:55:38 -135.520182 0.000068 BFGS: 73 12:55:38 -135.520182 0.000026 BFGS: 74 12:55:39 -135.520182 0.000013 BFGS: 75 12:55:39 -135.520182 0.000005 BFGS: 76 12:55:39 -135.520182 0.000004 BFGS: 77 12:55:39 -135.520182 0.000003 BFGS: 78 12:55:39 -135.520182 0.000003 BFGS: 79 12:55:39 -135.520182 0.000003 BFGS: 80 12:55:39 -135.520182 0.000002 BFGS: 81 12:55:39 -135.520182 0.000002 BFGS: 82 12:55:39 -135.520182 0.000004 BFGS: 83 12:55:39 -135.520182 0.000005 BFGS: 84 12:55:39 -135.520182 0.000009 BFGS: 85 12:55:39 -135.520182 0.000012 BFGS: 86 12:55:39 -135.520182 0.000012 BFGS: 87 12:55:39 -135.520182 0.000009 BFGS: 88 12:55:39 -135.520182 0.000004 BFGS: 89 12:55:39 -135.520182 0.000002 BFGS: 90 12:55:40 -135.520182 0.000002 BFGS: 91 12:55:40 -135.520182 0.000001 BFGS: 92 12:55:40 -135.520182 0.000001 BFGS: 93 12:55:40 -135.520182 0.000001 BFGS: 94 12:55:40 -135.520182 0.000001 BFGS: 95 12:55:40 -135.520182 0.000001 BFGS: 96 12:55:40 -135.520182 0.000000 BFGS: 97 12:55:40 -135.520182 0.000000 BFGS: 98 12:55:40 -135.520182 0.000000 BFGS: 99 12:55:40 -135.520182 0.000000 BFGS: 100 12:55:40 -135.520182 0.000000 BFGS: 101 12:55:40 -135.520182 0.000000 BFGS: 102 12:55:40 -135.520182 0.000000 BFGS: 103 12:55:40 -135.520182 0.000000 BFGS: 104 12:55:40 -135.520182 0.000000 BFGS: 105 12:55:40 -135.520182 0.000000 BFGS: 106 12:55:40 -135.520182 0.000000 BFGS: 107 12:55:40 -135.520182 0.000000 BFGS: 108 12:55:40 -135.520182 0.000000 BFGS: 109 12:55:40 -135.520182 0.000000 BFGS: 110 12:55:41 -135.520182 0.000000 BFGS: 111 12:55:41 -135.520182 0.000000 BFGS: 112 12:55:41 -135.520182 0.000000 BFGS: 113 12:55:41 -135.520182 0.000000 BFGS: 114 12:55:41 -135.520182 0.000000 BFGS: 115 12:55:41 -135.520182 0.000000 BFGS: 116 12:55:41 -135.520182 0.000000 BFGS: 117 12:55:41 -135.520182 0.000000 BFGS: 118 12:55:41 -135.520182 0.000000 BFGS: 119 12:55:41 -135.520182 0.000000 BFGS: 120 12:55:41 -135.520182 0.000000 BFGS: 121 12:55:41 -135.520182 0.000000 BFGS: 122 12:55:41 -135.520182 0.000000 BFGS: 123 12:55:42 -135.520182 0.000000 BFGS: 124 12:55:42 -135.520182 0.000000 BFGS: 125 12:55:42 -135.520182 0.000000 BFGS: 126 12:55:42 -135.520182 0.000000 BFGS: 127 12:55:42 -135.520182 0.000000 BFGS: 128 12:55:42 -135.520182 0.000000 BFGS: 129 12:55:42 -135.520182 0.000000 BFGS: 130 12:55:42 -135.520182 0.000000 BFGS: 131 12:55:42 -135.520182 0.000000 BFGS: 132 12:55:42 -135.520182 0.000000 BFGS: 133 12:55:42 -135.520182 0.000000 BFGS: 134 12:55:42 -135.520182 0.000000 BFGS: 135 12:55:42 -135.520182 0.000000 BFGS: 136 12:55:42 -135.520182 0.000000 BFGS: 137 12:55:42 -135.520182 0.000000 BFGS: 138 12:55:42 -135.520182 0.000000 BFGS: 139 12:55:42 -135.520182 0.000000 BFGS: 140 12:55:42 -135.520182 0.000000 BFGS: 141 12:55:42 -135.520182 0.000000 BFGS: 142 12:55:42 -135.520182 0.000000 BFGS: 143 12:55:42 -135.520182 0.000000 BFGS: 144 12:55:42 -135.520182 0.000000 BFGS: 145 12:55:42 -135.520182 0.000000 BFGS: 146 12:55:42 -135.520182 0.000000 BFGS: 147 12:55:42 -135.520182 0.000000 BFGS: 148 12:55:42 -135.520182 0.000000 BFGS: 149 12:55:42 -135.520182 0.000000 BFGS: 150 12:55:42 -135.520182 0.000000 BFGS: 151 12:55:42 -135.520182 0.000000 BFGS: 152 12:55:42 -135.520182 0.000000 BFGS: 153 12:55:42 -135.520182 0.000000 BFGS: 154 12:55:42 -135.520182 0.000000 BFGS: 155 12:55:42 -135.520182 0.000000 BFGS: 156 12:55:42 -135.520182 0.000000 BFGS: 157 12:55:42 -135.520182 0.000000 BFGS: 158 12:55:42 -135.520182 0.000000 BFGS: 159 12:55:42 -135.520182 0.000000 BFGS: 160 12:55:42 -135.520182 0.000000 BFGS: 161 12:55:42 -135.520182 0.000000 BFGS: 162 12:55:43 -135.520182 0.000000 BFGS: 163 12:55:43 -135.520182 0.000000 BFGS: 164 12:55:43 -135.520182 0.000000 BFGS: 165 12:55:43 -135.520182 0.000000 BFGS: 166 12:55:43 -135.520182 0.000000 BFGS: 167 12:55:43 -135.520182 0.000000 BFGS: 168 12:55:43 -135.520182 0.000000 BFGS: 169 12:55:43 -135.520182 0.000000 BFGS: 170 12:55:43 -135.520182 0.000000 BFGS: 171 12:55:43 -135.520182 0.000000 BFGS: 172 12:55:43 -135.520182 0.000000 BFGS: 173 12:55:43 -135.520182 0.000000 BFGS: 174 12:55:43 -135.520182 0.000000 BFGS: 175 12:55:43 -135.520182 0.000000 BFGS: 176 12:55:43 -135.520182 0.000000 BFGS: 177 12:55:43 -135.520182 0.000000 BFGS: 178 12:55:43 -135.520182 0.000000 BFGS: 179 12:55:43 -135.520182 0.000000 BFGS: 180 12:55:43 -135.520182 0.000000 BFGS: 181 12:55:43 -135.520182 0.000000 BFGS: 182 12:55:43 -135.520182 0.000000 BFGS: 183 12:55:43 -135.520182 0.000000 BFGS: 184 12:55:43 -135.520182 0.000000 BFGS: 185 12:55:43 -135.520182 0.000000 BFGS: 186 12:55:43 -135.520182 0.000000 BFGS: 187 12:55:43 -135.520182 0.000000 BFGS: 188 12:55:43 -135.520182 0.000000 BFGS: 189 12:55:43 -135.520182 0.000000 BFGS: 190 12:55:43 -135.520182 0.000000 BFGS: 191 12:55:43 -135.520182 0.000000 BFGS: 192 12:55:43 -135.520182 0.000000 BFGS: 193 12:55:43 -135.520182 0.000000 BFGS: 194 12:55:43 -135.520182 0.000000 BFGS: 195 12:55:43 -135.520182 0.000000 BFGS: 196 12:55:43 -135.520182 0.000000 BFGS: 197 12:55:43 -135.520182 0.000000 BFGS: 198 12:55:43 -135.520182 0.000000 BFGS: 199 12:55:43 -135.520182 0.000000 BFGS: 200 12:55:43 -135.520182 0.000000 BFGS: 201 12:55:43 -135.520182 0.000000 BFGS: 202 12:55:43 -135.520182 0.000000 BFGS: 203 12:55:43 -135.520182 0.000000 BFGS: 204 12:55:43 -135.520182 0.000000 BFGS: 205 12:55:43 -135.520182 0.000000 BFGS: 206 12:55:43 -135.520182 0.000000 BFGS: 207 12:55:43 -135.520182 0.000000 BFGS: 208 12:55:44 -135.520182 0.000000 BFGS: 209 12:55:44 -135.520182 0.000000 BFGS: 210 12:55:44 -135.520182 0.000000 BFGS: 211 12:55:44 -135.520182 0.000000 BFGS: 212 12:55:44 -135.520182 0.000000 Minimization converged after 212 steps. Maximum force component: 9.910043813343705e-09 eV/Angstrom Maximum stress component: 1.7514483665891137e-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 = [[1.25696035e-40 8.32224025e-41 7.95431821e-02] [0.00000000e+00 7.05642751e-36 2.15906818e-01] [5.49278919e-36 0.00000000e+00 3.52270455e-01] [0.00000000e+00 8.15124595e-36 4.88634091e-01] [1.20888264e-37 0.00000000e+00 9.88634091e-01] [1.01588150e-36 0.00000000e+00 6.24997727e-01] [0.00000000e+00 3.09898034e-36 8.97725000e-01] [2.92058378e-37 0.00000000e+00 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] [0.00000000e+00 2.29028052e-37 9.54543182e-01] [5.61973543e-37 0.00000000e+00 8.63634091e-01] [0.00000000e+00 1.59121234e-37 7.27270455e-01] [0.00000000e+00 0.00000000e+00 5.90906818e-01] [0.00000000e+00 1.21282781e-36 4.54543182e-01] [0.00000000e+00 6.67943002e-37 3.18179546e-01] [0.00000000e+00 8.03151666e-37 1.81815909e-01] [8.78124669e-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([[3.8226184424864753, 1.0354967203270304e-18, 9.098374634010249e-26], [-1.9113092212432377, 3.3104846801681944, 1.8196749268020588e-25], [1.6343726471557168e-24, 4.71802743895698e-24, 68.66540754645133]]) forces = [[-1.23715288e-34 -3.57135274e-34 -5.19768896e-09] [ 3.87679205e-35 1.11913347e-34 1.62876873e-09] [ 6.34334208e-35 1.83116513e-34 2.66504808e-09] [-1.56404924e-34 -4.51502126e-34 -6.57108885e-09] [ 3.75411749e-35 1.08372037e-34 1.57722908e-09] [ 1.54702998e-34 4.46589087e-34 6.49958528e-09] [ 1.89465849e-34 5.46940794e-34 7.96008777e-09] [-1.72275078e-34 -4.97315313e-34 -7.23784655e-09] [ 2.59276697e-35 7.48467354e-35 1.08930727e-09] [ 8.92061040e-35 2.57515841e-34 3.74784386e-09] [-1.16417484e-34 -3.36068329e-34 -4.89108405e-09] [ 5.01580564e-35 1.44793837e-34 2.10730606e-09] [-6.88648814e-35 -1.98795789e-34 -2.89324173e-09] [ 3.30381101e-35 9.53728088e-35 1.38804042e-09] [ 9.03913936e-36 2.60937477e-35 3.79764180e-10] [-8.72323389e-35 -2.51818072e-34 -3.66491945e-09] [-2.29181239e-34 -6.61589249e-34 -9.62866283e-09] [ 4.65652179e-35 1.34422205e-34 1.95635902e-09] [ 1.30276402e-35 3.76075578e-35 5.47334308e-10] [-5.00037719e-35 -1.44348456e-34 -2.10082406e-09] [ 1.15913078e-34 3.34612235e-34 4.86989230e-09] [ 1.51466709e-34 4.37246727e-34 6.36361808e-09] [ 6.38039129e-35 1.84186031e-34 2.68061368e-09] [ 1.31135616e-34 3.78555915e-34 5.50944150e-09] [-9.34123123e-35 -2.69658118e-34 -3.92456060e-09] [ 1.15129741e-34 3.32350934e-34 4.83698168e-09] [-1.38679051e-34 -4.00331937e-34 -5.82636620e-09] [ 7.66761701e-35 2.21345037e-34 3.22141984e-09] [ 6.06299754e-35 1.75023663e-34 2.54726606e-09] [-1.01178637e-34 -2.92077565e-34 -4.25084960e-09] [-3.79954273e-35 -1.09683351e-34 -1.59631373e-09] [-8.38494403e-35 -2.42052485e-34 -3.52279268e-09] [-3.57437389e-35 -1.03183286e-34 -1.50171284e-09] [ 7.06354225e-35 2.03906901e-34 2.96762803e-09] [ 5.74552531e-35 1.65859029e-34 2.41388546e-09] [-4.77511405e-36 -1.37845669e-35 -2.00618355e-10] [-6.28047604e-35 -1.81301726e-34 -2.63863598e-09] [-8.60735186e-35 -2.48472846e-34 -3.61623357e-09] [ 3.48895241e-35 1.00717381e-34 1.46582445e-09] [ 1.64474900e-34 4.74798138e-34 6.91013523e-09] [ 5.13657449e-35 1.48280133e-34 2.15804506e-09] [-1.20723835e-34 -3.48499694e-34 -5.07200813e-09] [-2.35878663e-34 -6.80923048e-34 -9.91004381e-09] [ 1.60760148e-34 4.64074572e-34 6.75406620e-09]] stress = [-2.71309375e-14 -2.71309375e-14 -1.75144837e-12 1.66022330e-32 5.75118221e-33 -8.32484067e-30] energy per atom = -3.080004130545905 =============================================== ==== 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 12:55:53 -135.440878 0.202374 BFGS: 1 12:55:53 -135.442675 0.199719 BFGS: 2 12:55:53 -135.468063 0.160964 BFGS: 3 12:55:53 -135.485821 0.154600 BFGS: 4 12:55:53 -135.498580 0.186519 BFGS: 5 12:55:53 -135.507750 0.184691 BFGS: 6 12:55:53 -135.514021 0.146633 BFGS: 7 12:55:53 -135.516906 0.093809 BFGS: 8 12:55:53 -135.518606 0.066503 BFGS: 9 12:55:53 -135.519435 0.044160 BFGS: 10 12:55:53 -135.519785 0.041579 BFGS: 11 12:55:53 -135.520008 0.024747 BFGS: 12 12:55:53 -135.520114 0.008821 BFGS: 13 12:55:53 -135.520143 0.007757 BFGS: 14 12:55:54 -135.520151 0.006402 BFGS: 15 12:55:54 -135.520158 0.004437 BFGS: 16 12:55:54 -135.520164 0.004458 BFGS: 17 12:55:54 -135.520167 0.004372 BFGS: 18 12:55:54 -135.520169 0.002612 BFGS: 19 12:55:54 -135.520170 0.002205 BFGS: 20 12:55:54 -135.520171 0.002712 BFGS: 21 12:55:54 -135.520171 0.002481 BFGS: 22 12:55:54 -135.520172 0.001638 BFGS: 23 12:55:54 -135.520173 0.001376 BFGS: 24 12:55:54 -135.520173 0.001284 BFGS: 25 12:55:54 -135.520173 0.001184 BFGS: 26 12:55:54 -135.520173 0.001094 BFGS: 27 12:55:54 -135.520174 0.000990 BFGS: 28 12:55:54 -135.520174 0.001325 BFGS: 29 12:55:54 -135.520175 0.001563 BFGS: 30 12:55:54 -135.520175 0.001761 BFGS: 31 12:55:54 -135.520176 0.001506 BFGS: 32 12:55:54 -135.520176 0.001470 BFGS: 33 12:55:54 -135.520177 0.001542 BFGS: 34 12:55:54 -135.520178 0.001865 BFGS: 35 12:55:55 -135.520178 0.002032 BFGS: 36 12:55:55 -135.520179 0.001608 BFGS: 37 12:55:55 -135.520179 0.001348 BFGS: 38 12:55:55 -135.520180 0.000946 BFGS: 39 12:55:55 -135.520180 0.000876 BFGS: 40 12:55:55 -135.520180 0.000873 BFGS: 41 12:55:55 -135.520180 0.000965 BFGS: 42 12:55:55 -135.520180 0.001013 BFGS: 43 12:55:55 -135.520181 0.000765 BFGS: 44 12:55:55 -135.520181 0.000860 BFGS: 45 12:55:55 -135.520181 0.001283 BFGS: 46 12:55:55 -135.520181 0.001487 BFGS: 47 12:55:55 -135.520181 0.001220 BFGS: 48 12:55:55 -135.520181 0.000592 BFGS: 49 12:55:55 -135.520181 0.000340 BFGS: 50 12:55:56 -135.520182 0.000310 BFGS: 51 12:55:56 -135.520182 0.000350 BFGS: 52 12:55:56 -135.520182 0.000398 BFGS: 53 12:55:56 -135.520182 0.000285 BFGS: 54 12:55:56 -135.520182 0.000208 BFGS: 55 12:55:56 -135.520182 0.000219 BFGS: 56 12:55:56 -135.520182 0.000215 BFGS: 57 12:55:56 -135.520182 0.000242 BFGS: 58 12:55:56 -135.520182 0.000223 BFGS: 59 12:55:56 -135.520182 0.000204 BFGS: 60 12:55:56 -135.520182 0.000181 BFGS: 61 12:55:56 -135.520182 0.000204 BFGS: 62 12:55:56 -135.520182 0.000189 BFGS: 63 12:55:56 -135.520182 0.000185 BFGS: 64 12:55:56 -135.520182 0.000133 BFGS: 65 12:55:56 -135.520182 0.000092 BFGS: 66 12:55:56 -135.520182 0.000084 BFGS: 67 12:55:56 -135.520182 0.000086 BFGS: 68 12:55:57 -135.520182 0.000104 BFGS: 69 12:55:57 -135.520182 0.000148 BFGS: 70 12:55:57 -135.520182 0.000145 BFGS: 71 12:55:57 -135.520182 0.000082 BFGS: 72 12:55:57 -135.520182 0.000033 BFGS: 73 12:55:57 -135.520182 0.000015 BFGS: 74 12:55:57 -135.520182 0.000007 BFGS: 75 12:55:57 -135.520182 0.000006 BFGS: 76 12:55:57 -135.520182 0.000005 BFGS: 77 12:55:57 -135.520182 0.000003 BFGS: 78 12:55:57 -135.520182 0.000004 BFGS: 79 12:55:57 -135.520182 0.000005 BFGS: 80 12:55:57 -135.520182 0.000004 BFGS: 81 12:55:57 -135.520182 0.000005 BFGS: 82 12:55:57 -135.520182 0.000007 BFGS: 83 12:55:57 -135.520182 0.000008 BFGS: 84 12:55:57 -135.520182 0.000012 BFGS: 85 12:55:57 -135.520182 0.000016 BFGS: 86 12:55:57 -135.520182 0.000015 BFGS: 87 12:55:57 -135.520182 0.000011 BFGS: 88 12:55:57 -135.520182 0.000007 BFGS: 89 12:55:57 -135.520182 0.000005 BFGS: 90 12:55:58 -135.520182 0.000003 BFGS: 91 12:55:58 -135.520182 0.000003 BFGS: 92 12:55:58 -135.520182 0.000003 BFGS: 93 12:55:58 -135.520182 0.000002 BFGS: 94 12:55:58 -135.520182 0.000001 BFGS: 95 12:55:58 -135.520182 0.000000 BFGS: 96 12:55:58 -135.520182 0.000000 BFGS: 97 12:55:58 -135.520182 0.000000 BFGS: 98 12:55:58 -135.520182 0.000000 BFGS: 99 12:55:58 -135.520182 0.000000 BFGS: 100 12:55:58 -135.520182 0.000000 BFGS: 101 12:55:58 -135.520182 0.000000 BFGS: 102 12:55:58 -135.520182 0.000000 BFGS: 103 12:55:58 -135.520182 0.000000 BFGS: 104 12:55:58 -135.520182 0.000000 BFGS: 105 12:55:58 -135.520182 0.000000 BFGS: 106 12:55:58 -135.520182 0.000000 BFGS: 107 12:55:58 -135.520182 0.000000 BFGS: 108 12:55:58 -135.520182 0.000000 BFGS: 109 12:55:59 -135.520182 0.000000 BFGS: 110 12:55:59 -135.520182 0.000000 BFGS: 111 12:55:59 -135.520182 0.000000 BFGS: 112 12:55:59 -135.520182 0.000000 BFGS: 113 12:55:59 -135.520182 0.000000 BFGS: 114 12:55:59 -135.520182 0.000000 BFGS: 115 12:55:59 -135.520182 0.000000 BFGS: 116 12:55:59 -135.520182 0.000000 BFGS: 117 12:55:59 -135.520182 0.000000 BFGS: 118 12:55:59 -135.520182 0.000000 BFGS: 119 12:55:59 -135.520182 0.000000 BFGS: 120 12:55:59 -135.520182 0.000000 BFGS: 121 12:55:59 -135.520182 0.000000 BFGS: 122 12:55:59 -135.520182 0.000000 BFGS: 123 12:55:59 -135.520182 0.000000 BFGS: 124 12:55:59 -135.520182 0.000000 BFGS: 125 12:55:59 -135.520182 0.000000 BFGS: 126 12:56:00 -135.520182 0.000000 BFGS: 127 12:56:00 -135.520182 0.000000 BFGS: 128 12:56:00 -135.520182 0.000000 BFGS: 129 12:56:00 -135.520182 0.000000 BFGS: 130 12:56:00 -135.520182 0.000000 BFGS: 131 12:56:00 -135.520182 0.000000 BFGS: 132 12:56:00 -135.520182 0.000000 BFGS: 133 12:56:00 -135.520182 0.000000 BFGS: 134 12:56:00 -135.520182 0.000000 BFGS: 135 12:56:00 -135.520182 0.000000 BFGS: 136 12:56:00 -135.520182 0.000000 BFGS: 137 12:56:00 -135.520182 0.000000 BFGS: 138 12:56:00 -135.520182 0.000000 BFGS: 139 12:56:00 -135.520182 0.000000 BFGS: 140 12:56:00 -135.520182 0.000000 BFGS: 141 12:56:00 -135.520182 0.000000 BFGS: 142 12:56:00 -135.520182 0.000000 BFGS: 143 12:56:00 -135.520182 0.000000 BFGS: 144 12:56:00 -135.520182 0.000000 BFGS: 145 12:56:00 -135.520182 0.000000 BFGS: 146 12:56:00 -135.520182 0.000000 BFGS: 147 12:56:00 -135.520182 0.000000 BFGS: 148 12:56:00 -135.520182 0.000000 BFGS: 149 12:56:01 -135.520182 0.000000 BFGS: 150 12:56:01 -135.520182 0.000000 BFGS: 151 12:56:01 -135.520182 0.000000 BFGS: 152 12:56:01 -135.520182 0.000000 BFGS: 153 12:56:01 -135.520182 0.000000 BFGS: 154 12:56:01 -135.520182 0.000000 BFGS: 155 12:56:01 -135.520182 0.000000 BFGS: 156 12:56:01 -135.520182 0.000000 BFGS: 157 12:56:01 -135.520182 0.000000 BFGS: 158 12:56:01 -135.520182 0.000000 BFGS: 159 12:56:01 -135.520182 0.000000 BFGS: 160 12:56:01 -135.520182 0.000000 BFGS: 161 12:56:01 -135.520182 0.000000 BFGS: 162 12:56:01 -135.520182 0.000000 BFGS: 163 12:56:01 -135.520182 0.000000 BFGS: 164 12:56:01 -135.520182 0.000000 BFGS: 165 12:56:02 -135.520182 0.000000 BFGS: 166 12:56:02 -135.520182 0.000000 BFGS: 167 12:56:02 -135.520182 0.000000 BFGS: 168 12:56:02 -135.520182 0.000000 BFGS: 169 12:56:02 -135.520182 0.000000 BFGS: 170 12:56:02 -135.520182 0.000000 BFGS: 171 12:56:02 -135.520182 0.000000 BFGS: 172 12:56:02 -135.520182 0.000000 BFGS: 173 12:56:02 -135.520182 0.000000 BFGS: 174 12:56:02 -135.520182 0.000000 BFGS: 175 12:56:02 -135.520182 0.000000 BFGS: 176 12:56:02 -135.520182 0.000000 BFGS: 177 12:56:02 -135.520182 0.000000 BFGS: 178 12:56:02 -135.520182 0.000000 BFGS: 179 12:56:02 -135.520182 0.000000 BFGS: 180 12:56:02 -135.520182 0.000000 BFGS: 181 12:56:02 -135.520182 0.000000 BFGS: 182 12:56:02 -135.520182 0.000000 BFGS: 183 12:56:02 -135.520182 0.000000 BFGS: 184 12:56:03 -135.520182 0.000000 BFGS: 185 12:56:03 -135.520182 0.000000 BFGS: 186 12:56:03 -135.520182 0.000000 BFGS: 187 12:56:03 -135.520182 0.000000 BFGS: 188 12:56:03 -135.520182 0.000000 BFGS: 189 12:56:03 -135.520182 0.000000 BFGS: 190 12:56:03 -135.520182 0.000000 BFGS: 191 12:56:03 -135.520182 0.000000 BFGS: 192 12:56:03 -135.520182 0.000000 BFGS: 193 12:56:03 -135.520182 0.000000 BFGS: 194 12:56:03 -135.520182 0.000000 BFGS: 195 12:56:03 -135.520182 0.000000 BFGS: 196 12:56:03 -135.520182 0.000000 BFGS: 197 12:56:03 -135.520182 0.000000 BFGS: 198 12:56:03 -135.520182 0.000000 BFGS: 199 12:56:03 -135.520182 0.000000 Minimization converged after 199 steps. Maximum force component: 9.82984712377677e-09 eV/Angstrom Maximum stress component: 5.848297427259488e-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 1.16353352e-34 7.95431821e-02] [0.00000000e+00 2.32706704e-34 2.15906818e-01] [0.00000000e+00 9.30826815e-34 3.52270455e-01] [0.00000000e+00 0.00000000e+00 4.88634091e-01] [7.77181274e-34 5.58496089e-33 9.88634091e-01] [0.00000000e+00 0.00000000e+00 6.24997727e-01] [0.00000000e+00 4.65413408e-33 8.52270455e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 9.54543182e-01] [0.00000000e+00 0.00000000e+00 8.18179546e-01] [3.44495457e-33 9.30826815e-33 7.27270455e-01] [0.00000000e+00 9.30826815e-33 5.90906818e-01] [0.00000000e+00 1.39624022e-33 4.54543182e-01] [0.00000000e+00 0.00000000e+00 3.18179545e-01] [0.00000000e+00 0.00000000e+00 1.81815909e-01] [4.02435308e-34 9.30826815e-34 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, -1.7956536894383185e-18, -4.725356221638171e-19], [-1.911309221242213, 3.310484680166417, -9.450712443276343e-19], [-8.488340314543552e-18, -2.4503727827874392e-17, 68.66540754621083]]) forces = [[ 1.01823091e-27 2.93937944e-27 -8.23685640e-09] [-5.22708577e-28 -1.50892969e-27 4.22838813e-09] [-2.91680083e-28 -8.42007873e-28 2.35951093e-09] [ 1.01761054e-27 2.93758861e-27 -8.23183804e-09] [-9.80832144e-28 -2.83141851e-27 7.93432360e-09] [-7.86171055e-28 -2.26948035e-27 6.35963615e-09] [ 1.41833854e-28 4.24527805e-28 -1.17987275e-09] [ 6.28693846e-28 1.81488281e-27 -5.08574322e-09] [ 1.79128189e-28 5.17098542e-28 -1.44903593e-09] [-8.79009392e-28 -2.53748155e-27 7.11064070e-09] [ 8.17277435e-28 2.34418800e-27 -6.57874261e-09] [-9.94423038e-28 -2.85556331e-27 8.01174065e-09] [-2.24537954e-28 -6.48185240e-28 1.81637276e-09] [ 3.59929240e-29 8.88138860e-29 -2.58635574e-10] [ 2.91499178e-28 8.41485644e-28 -2.35804752e-09] [ 1.20640844e-27 3.48260120e-27 -9.75909594e-09] [ 4.54916197e-28 1.31322995e-27 -3.67998984e-09] [-8.49955034e-28 -2.45360884e-27 6.87560897e-09] [ 4.86182942e-28 1.40348926e-27 -3.93291841e-09] [ 1.85441801e-28 5.35324370e-28 -1.50010914e-09] [-8.78884191e-28 -2.53712012e-27 7.10962790e-09] [-2.54405525e-28 -7.34405491e-28 2.05798288e-09] [-7.63215608e-28 -2.20321368e-27 6.17394082e-09] [ 2.42744877e-28 7.00744101e-28 -1.96365547e-09] [ 5.42882008e-28 1.56716537e-27 -4.39157868e-09] [-1.03705872e-27 -2.99373067e-27 8.38916175e-09] [ 8.72167928e-28 2.51773194e-27 -7.05529751e-09] [-4.96770677e-28 -1.44914216e-27 4.05109147e-09] [-3.62836343e-28 -1.04741830e-27 2.93512094e-09] [ 4.68965361e-28 1.36887512e-27 -3.82616371e-09] [ 6.74786726e-29 1.79705413e-28 -5.13335749e-10] [-2.45258336e-28 -7.07999831e-28 1.98398779e-09] [ 9.58741276e-28 2.76764767e-27 -7.75562219e-09] [ 2.48164957e-28 7.16390523e-28 -2.00750055e-09] [-7.76316971e-28 -2.24103406e-27 6.27992272e-09] [-5.40329011e-28 -1.55979550e-27 4.37092652e-09] [ 7.22057915e-28 2.08440166e-27 -5.84100061e-09] [ 6.00085487e-28 1.73229759e-27 -4.85431934e-09] [ 7.64112499e-29 2.20580278e-28 -6.18119611e-10] [-5.62168496e-28 -1.62284066e-27 4.54759440e-09] [-9.12039673e-28 -2.63283175e-27 7.37783518e-09] [ 1.21515463e-27 3.50784925e-27 -9.82984712e-09] [ 5.50532840e-28 1.58925142e-27 -4.45346916e-09] [-6.65981865e-28 -1.92252405e-27 5.38738016e-09]] stress = [-1.33480171e-12 -1.33480171e-12 -5.84829743e-12 -2.87919437e-25 -9.97382187e-26 -8.27966698e-29] energy per atom = -3.0800041305458863 =============================================== 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