element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP44_156_8a8b6c_8a8b6c 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: 1 Parameter values for parameter set 0: ['3.798', '17.974934', '0.034119957', '0.89771234', '0.76137375', '0.670447', '0.53412006', '0.39770273', '0.30677808', '0.17047217', '0.49999975', '0.63638137', '0.36361092', '0.27271389', '0.72729963', '0.13638524', '0.99999792', '0.86362767', '0.98858631', '0.079536128', '0.85227579', '0.35226865', '0.71593725', '0.57953672', '0.48858605', '0.21590975', '0.54546545', '0.45452037', '0.68182394', '0.31816653', '0.18182114', '0.81819136', '0.04546433', '0.95451849', '0.26137492', '0.12500058', '0.8068112', '0.44317526', '0.62500107', '0.94317595', '0.59090483', '0.40909261', '0.22729337', '0.77272269', '0.090904257', '0.90909255'] 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 = [[0.33333333 0.66666667 0.03411996] [0.33333333 0.66666667 0.89771234] [0.33333333 0.66666667 0.76137375] [0.33333333 0.66666667 0.670447 ] [0.33333333 0.66666667 0.53412006] [0.33333333 0.66666667 0.39770273] [0.33333333 0.66666667 0.30677808] [0.33333333 0.66666667 0.17047217] [0. 0. 0.98858631] [0. 0. 0.07953613] [0. 0. 0.85227579] [0. 0. 0.35226865] [0. 0. 0.71593725] [0. 0. 0.57953672] [0. 0. 0.48858605] [0. 0. 0.21590975] [0.66666667 0.33333333 0.26137492] [0.66666667 0.33333333 0.12500058] [0.66666667 0.33333333 0.8068112 ] [0.66666667 0.33333333 0.44317526] [0.66666667 0.33333333 0.62500107] [0.66666667 0.33333333 0.94317595] [0.33333333 0.66666667 0.49999975] [0.33333333 0.66666667 0.63638137] [0.33333333 0.66666667 0.36361092] [0.33333333 0.66666667 0.27271389] [0.33333333 0.66666667 0.72729963] [0.33333333 0.66666667 0.13638524] [0.33333333 0.66666667 0.99999792] [0.33333333 0.66666667 0.86362767] [0. 0. 0.54546545] [0. 0. 0.45452037] [0. 0. 0.68182394] [0. 0. 0.31816653] [0. 0. 0.18182114] [0. 0. 0.81819136] [0. 0. 0.04546433] [0. 0. 0.95451849] [0.66666667 0.33333333 0.59090483] [0.66666667 0.33333333 0.40909261] [0.66666667 0.33333333 0.22729337] [0.66666667 0.33333333 0.77272269] [0.66666667 0.33333333 0.09090426] [0.66666667 0.33333333 0.90909255]] spacegroup = 156 cell = [[3.798, 0, 0], [-1.899, 3.2891644835733, 0], [0, 0, 68.2688]] ========================================= Step Time Energy fmax BFGS: 0 12:55:16 -135.439831 0.205996 BFGS: 1 12:55:16 -135.441693 0.202364 BFGS: 2 12:55:16 -135.466170 0.178892 BFGS: 3 12:55:16 -135.482533 0.194246 BFGS: 4 12:55:16 -135.494924 0.226457 BFGS: 5 12:55:16 -135.504842 0.212634 BFGS: 6 12:55:17 -135.512391 0.150868 BFGS: 7 12:55:17 -135.516007 0.091178 BFGS: 8 12:55:17 -135.518120 0.062804 BFGS: 9 12:55:17 -135.519329 0.049850 BFGS: 10 12:55:17 -135.519815 0.040352 BFGS: 11 12:55:17 -135.520026 0.021780 BFGS: 12 12:55:17 -135.520091 0.011958 BFGS: 13 12:55:17 -135.520112 0.010861 BFGS: 14 12:55:17 -135.520127 0.007648 BFGS: 15 12:55:17 -135.520140 0.006411 BFGS: 16 12:55:17 -135.520150 0.007241 BFGS: 17 12:55:17 -135.520157 0.005214 BFGS: 18 12:55:17 -135.520160 0.002144 BFGS: 19 12:55:17 -135.520161 0.001551 BFGS: 20 12:55:18 -135.520162 0.001655 BFGS: 21 12:55:18 -135.520162 0.001822 BFGS: 22 12:55:18 -135.520163 0.001985 BFGS: 23 12:55:18 -135.520163 0.002020 BFGS: 24 12:55:18 -135.520164 0.001897 BFGS: 25 12:55:18 -135.520164 0.001712 BFGS: 26 12:55:18 -135.520165 0.001482 BFGS: 27 12:55:19 -135.520165 0.002167 BFGS: 28 12:55:19 -135.520167 0.003195 BFGS: 29 12:55:19 -135.520169 0.003852 BFGS: 30 12:55:19 -135.520172 0.003399 BFGS: 31 12:55:19 -135.520174 0.002486 BFGS: 32 12:55:19 -135.520175 0.002470 BFGS: 33 12:55:20 -135.520175 0.001926 BFGS: 34 12:55:20 -135.520176 0.001946 BFGS: 35 12:55:20 -135.520177 0.001487 BFGS: 36 12:55:20 -135.520178 0.001595 BFGS: 37 12:55:20 -135.520178 0.001326 BFGS: 38 12:55:20 -135.520179 0.001570 BFGS: 39 12:55:21 -135.520179 0.001780 BFGS: 40 12:55:21 -135.520180 0.001525 BFGS: 41 12:55:21 -135.520180 0.001377 BFGS: 42 12:55:21 -135.520181 0.001155 BFGS: 43 12:55:21 -135.520181 0.000870 BFGS: 44 12:55:21 -135.520181 0.000713 BFGS: 45 12:55:21 -135.520181 0.000798 BFGS: 46 12:55:22 -135.520181 0.000774 BFGS: 47 12:55:22 -135.520181 0.000579 BFGS: 48 12:55:22 -135.520181 0.000433 BFGS: 49 12:55:22 -135.520181 0.000410 BFGS: 50 12:55:22 -135.520181 0.000563 BFGS: 51 12:55:22 -135.520181 0.000608 BFGS: 52 12:55:22 -135.520182 0.000530 BFGS: 53 12:55:22 -135.520182 0.000394 BFGS: 54 12:55:22 -135.520182 0.000388 BFGS: 55 12:55:22 -135.520182 0.000327 BFGS: 56 12:55:22 -135.520182 0.000225 BFGS: 57 12:55:23 -135.520182 0.000232 BFGS: 58 12:55:23 -135.520182 0.000210 BFGS: 59 12:55:23 -135.520182 0.000169 BFGS: 60 12:55:23 -135.520182 0.000178 BFGS: 61 12:55:23 -135.520182 0.000201 BFGS: 62 12:55:23 -135.520182 0.000216 BFGS: 63 12:55:23 -135.520182 0.000214 BFGS: 64 12:55:23 -135.520182 0.000208 BFGS: 65 12:55:23 -135.520182 0.000143 BFGS: 66 12:55:24 -135.520182 0.000097 BFGS: 67 12:55:24 -135.520182 0.000087 BFGS: 68 12:55:24 -135.520182 0.000124 BFGS: 69 12:55:24 -135.520182 0.000148 BFGS: 70 12:55:24 -135.520182 0.000140 BFGS: 71 12:55:25 -135.520182 0.000097 BFGS: 72 12:55:25 -135.520182 0.000057 BFGS: 73 12:55:25 -135.520182 0.000019 BFGS: 74 12:55:26 -135.520182 0.000010 BFGS: 75 12:55:26 -135.520182 0.000010 BFGS: 76 12:55:26 -135.520182 0.000006 BFGS: 77 12:55:27 -135.520182 0.000005 BFGS: 78 12:55:27 -135.520182 0.000003 BFGS: 79 12:55:27 -135.520182 0.000003 BFGS: 80 12:55:28 -135.520182 0.000003 BFGS: 81 12:55:28 -135.520182 0.000004 BFGS: 82 12:55:28 -135.520182 0.000006 BFGS: 83 12:55:29 -135.520182 0.000010 BFGS: 84 12:55:29 -135.520182 0.000016 BFGS: 85 12:55:29 -135.520182 0.000020 BFGS: 86 12:55:29 -135.520182 0.000017 BFGS: 87 12:55:29 -135.520182 0.000008 BFGS: 88 12:55:29 -135.520182 0.000004 BFGS: 89 12:55:29 -135.520182 0.000002 BFGS: 90 12:55:29 -135.520182 0.000002 BFGS: 91 12:55:29 -135.520182 0.000002 BFGS: 92 12:55:29 -135.520182 0.000001 BFGS: 93 12:55:29 -135.520182 0.000001 BFGS: 94 12:55:29 -135.520182 0.000000 BFGS: 95 12:55:29 -135.520182 0.000000 BFGS: 96 12:55:29 -135.520182 0.000000 BFGS: 97 12:55:29 -135.520182 0.000000 BFGS: 98 12:55:29 -135.520182 0.000000 BFGS: 99 12:55:29 -135.520182 0.000000 BFGS: 100 12:55:29 -135.520182 0.000000 BFGS: 101 12:55:30 -135.520182 0.000000 BFGS: 102 12:55:30 -135.520182 0.000000 BFGS: 103 12:55:30 -135.520182 0.000000 BFGS: 104 12:55:30 -135.520182 0.000000 BFGS: 105 12:55:30 -135.520182 0.000000 BFGS: 106 12:55:30 -135.520182 0.000000 BFGS: 107 12:55:30 -135.520182 0.000000 BFGS: 108 12:55:30 -135.520182 0.000000 BFGS: 109 12:55:30 -135.520182 0.000000 BFGS: 110 12:55:30 -135.520182 0.000000 BFGS: 111 12:55:30 -135.520182 0.000000 BFGS: 112 12:55:30 -135.520182 0.000000 BFGS: 113 12:55:31 -135.520182 0.000000 BFGS: 114 12:55:31 -135.520182 0.000000 BFGS: 115 12:55:31 -135.520182 0.000000 BFGS: 116 12:55:31 -135.520182 0.000000 BFGS: 117 12:55:31 -135.520182 0.000000 BFGS: 118 12:55:31 -135.520182 0.000000 BFGS: 119 12:55:31 -135.520182 0.000000 BFGS: 120 12:55:32 -135.520182 0.000000 BFGS: 121 12:55:32 -135.520182 0.000000 BFGS: 122 12:55:32 -135.520182 0.000000 BFGS: 123 12:55:32 -135.520182 0.000000 BFGS: 124 12:55:32 -135.520182 0.000000 BFGS: 125 12:55:33 -135.520182 0.000000 BFGS: 126 12:55:33 -135.520182 0.000000 BFGS: 127 12:55:33 -135.520182 0.000000 BFGS: 128 12:55:33 -135.520182 0.000000 BFGS: 129 12:55:33 -135.520182 0.000000 BFGS: 130 12:55:33 -135.520182 0.000000 BFGS: 131 12:55:33 -135.520182 0.000000 BFGS: 132 12:55:33 -135.520182 0.000000 BFGS: 133 12:55:34 -135.520182 0.000000 BFGS: 134 12:55:34 -135.520182 0.000000 BFGS: 135 12:55:34 -135.520182 0.000000 BFGS: 136 12:55:34 -135.520182 0.000000 BFGS: 137 12:55:34 -135.520182 0.000000 BFGS: 138 12:55:34 -135.520182 0.000000 BFGS: 139 12:55:34 -135.520182 0.000000 BFGS: 140 12:55:34 -135.520182 0.000000 BFGS: 141 12:55:35 -135.520182 0.000000 BFGS: 142 12:55:35 -135.520182 0.000000 BFGS: 143 12:55:35 -135.520182 0.000000 BFGS: 144 12:55:35 -135.520182 0.000000 BFGS: 145 12:55:35 -135.520182 0.000000 BFGS: 146 12:55:35 -135.520182 0.000000 BFGS: 147 12:55:35 -135.520182 0.000000 BFGS: 148 12:55:35 -135.520182 0.000000 BFGS: 149 12:55:36 -135.520182 0.000000 BFGS: 150 12:55:36 -135.520182 0.000000 BFGS: 151 12:55:36 -135.520182 0.000000 BFGS: 152 12:55:36 -135.520182 0.000000 BFGS: 153 12:55:36 -135.520182 0.000000 BFGS: 154 12:55:36 -135.520182 0.000000 BFGS: 155 12:55:36 -135.520182 0.000000 BFGS: 156 12:55:36 -135.520182 0.000000 BFGS: 157 12:55:36 -135.520182 0.000000 BFGS: 158 12:55:36 -135.520182 0.000000 BFGS: 159 12:55:36 -135.520182 0.000000 BFGS: 160 12:55:36 -135.520182 0.000000 BFGS: 161 12:55:36 -135.520182 0.000000 BFGS: 162 12:55:37 -135.520182 0.000000 BFGS: 163 12:55:37 -135.520182 0.000000 BFGS: 164 12:55:37 -135.520182 0.000000 BFGS: 165 12:55:37 -135.520182 0.000000 BFGS: 166 12:55:37 -135.520182 0.000000 BFGS: 167 12:55:37 -135.520182 0.000000 BFGS: 168 12:55:37 -135.520182 0.000000 BFGS: 169 12:55:38 -135.520182 0.000000 BFGS: 170 12:55:38 -135.520182 0.000000 BFGS: 171 12:55:38 -135.520182 0.000000 BFGS: 172 12:55:38 -135.520182 0.000000 BFGS: 173 12:55:39 -135.520182 0.000000 BFGS: 174 12:55:39 -135.520182 0.000000 BFGS: 175 12:55:39 -135.520182 0.000000 BFGS: 176 12:55:39 -135.520182 0.000000 BFGS: 177 12:55:39 -135.520182 0.000000 BFGS: 178 12:55:39 -135.520182 0.000000 BFGS: 179 12:55:39 -135.520182 0.000000 BFGS: 180 12:55:39 -135.520182 0.000000 BFGS: 181 12:55:39 -135.520182 0.000000 BFGS: 182 12:55:40 -135.520182 0.000000 BFGS: 183 12:55:40 -135.520182 0.000000 BFGS: 184 12:55:40 -135.520182 0.000000 BFGS: 185 12:55:40 -135.520182 0.000000 BFGS: 186 12:55:41 -135.520182 0.000000 BFGS: 187 12:55:41 -135.520182 0.000000 BFGS: 188 12:55:41 -135.520182 0.000000 BFGS: 189 12:55:41 -135.520182 0.000000 BFGS: 190 12:55:42 -135.520182 0.000000 BFGS: 191 12:55:42 -135.520182 0.000000 BFGS: 192 12:55:42 -135.520182 0.000000 BFGS: 193 12:55:42 -135.520182 0.000000 BFGS: 194 12:55:42 -135.520182 0.000000 BFGS: 195 12:55:42 -135.520182 0.000000 BFGS: 196 12:55:42 -135.520182 0.000000 BFGS: 197 12:55:42 -135.520182 0.000000 Minimization converged after 197 steps. Maximum force component: 9.72340811339345e-09 eV/Angstrom Maximum stress component: 6.920485823999448e-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 = [[3.33333330e-01 6.66666670e-01 3.40886368e-02] [3.33333330e-01 6.66666670e-01 8.97725001e-01] [3.33333330e-01 6.66666670e-01 7.61361364e-01] [3.33333330e-01 6.66666670e-01 6.70452273e-01] [3.33333330e-01 6.66666670e-01 5.34088637e-01] [3.33333330e-01 6.66666670e-01 3.97725001e-01] [3.33333330e-01 6.66666670e-01 3.06815910e-01] [3.33333330e-01 6.66666670e-01 1.70452273e-01] [9.99999997e-01 3.33333326e-09 9.88634091e-01] [9.99999997e-01 3.33333326e-09 7.95431822e-02] [9.99999997e-01 3.33333326e-09 8.52270455e-01] [9.99999997e-01 3.33333326e-09 3.52270455e-01] [9.99999997e-01 3.33333326e-09 7.15906819e-01] [9.99999997e-01 3.33333326e-09 5.79543182e-01] [9.99999997e-01 3.33333326e-09 4.88634091e-01] [9.99999997e-01 3.33333326e-09 2.15906819e-01] [6.66666663e-01 3.33333337e-01 2.61361364e-01] [6.66666663e-01 3.33333337e-01 1.24997728e-01] [6.66666663e-01 3.33333337e-01 8.06815910e-01] [6.66666663e-01 3.33333337e-01 4.43179546e-01] [6.66666663e-01 3.33333337e-01 6.24997728e-01] [6.66666663e-01 3.33333337e-01 9.43179546e-01] [3.33333330e-01 6.66666670e-01 4.99997728e-01] [3.33333330e-01 6.66666670e-01 6.36361364e-01] [3.33333330e-01 6.66666670e-01 3.63634091e-01] [3.33333330e-01 6.66666670e-01 2.72725001e-01] [3.33333330e-01 6.66666670e-01 7.27270455e-01] [3.33333330e-01 6.66666670e-01 1.36361364e-01] [3.33333330e-01 6.66666670e-01 9.99997728e-01] [3.33333330e-01 6.66666670e-01 8.63634091e-01] [9.99999997e-01 3.33333326e-09 5.45452273e-01] [9.99999997e-01 3.33333326e-09 4.54543182e-01] [9.99999997e-01 3.33333326e-09 6.81815910e-01] [9.99999997e-01 3.33333326e-09 3.18179546e-01] [9.99999997e-01 3.33333326e-09 1.81815910e-01] [9.99999997e-01 3.33333326e-09 8.18179546e-01] [9.99999997e-01 3.33333326e-09 4.54522731e-02] [9.99999997e-01 3.33333326e-09 9.54543182e-01] [6.66666663e-01 3.33333337e-01 5.90906819e-01] [6.66666663e-01 3.33333337e-01 4.09088637e-01] [6.66666663e-01 3.33333337e-01 2.27270455e-01] [6.66666663e-01 3.33333337e-01 7.72725000e-01] [6.66666663e-01 3.33333337e-01 9.09068186e-02] [6.66666663e-01 3.33333337e-01 9.09088637e-01]] cellpar = Cell([[3.822618442471355, -1.1011561661631416e-18, -1.1715647473808158e-33], [-1.9113092212356775, 3.3104846801550973, -2.343127518387027e-33], [-2.1045267507510466e-32, -6.075245163190884e-32, 68.6654075461826]]) forces = [[-2.42604273e-42 -7.00338179e-42 7.91556640e-09] [ 2.45159248e-42 7.07713757e-42 -7.99892881e-09] [-1.45353889e-42 -4.19600515e-42 4.74253130e-09] [ 1.39517573e-42 4.02752524e-42 -4.55210702e-09] [-1.06099850e-42 -3.06283870e-42 3.46177088e-09] [ 9.84108201e-43 2.84087555e-42 -3.21089721e-09] [-8.85028683e-43 -2.55485763e-42 2.88762569e-09] [ 1.67327281e-42 4.83032232e-42 -5.45946775e-09] [-6.90806815e-43 -1.99418742e-42 2.25392865e-09] [ 2.01034283e-30 -1.74100796e-30 7.39411338e-09] [ 8.10755120e-43 2.34044833e-42 -2.64528977e-09] [ 4.34609836e-43 1.25461047e-42 -1.41802244e-09] [-3.04232497e-43 -8.78243533e-43 9.92634017e-10] [-3.98619642e-43 -1.15071574e-42 1.30059550e-09] [-1.27327082e-42 -3.67561610e-42 4.15436201e-09] [-2.01034283e-30 1.74100796e-30 -3.21534002e-09] [ 4.82340672e-44 1.39239752e-43 -1.57375613e-10] [ 7.29826012e-43 2.10682613e-42 -2.38123847e-09] [-1.55768841e-42 -4.49665893e-42 5.08234498e-09] [-1.75904998e-30 1.74100796e-30 5.52956755e-10] [ 1.70809916e-42 4.93085733e-42 -5.57309736e-09] [ 1.62211992e-42 4.68265664e-42 -5.29256875e-09] [-1.27088988e-42 -3.66874291e-42 4.14659360e-09] [ 1.66915725e-42 4.81844174e-42 -5.44603974e-09] [ 1.21375332e-42 3.50380388e-42 -3.96017140e-09] [-8.04137132e-30 6.96403184e-30 1.90870145e-09] [-1.30397729e-42 -3.76425802e-42 4.25454948e-09] [ 1.43575427e-42 4.14466539e-42 -4.68450458e-09] [-1.98896782e-42 -5.74165529e-42 6.48950108e-09] [ 2.15147565e-42 6.21077496e-42 -7.01972320e-09] [-7.34328503e-43 -2.11982370e-42 2.39592896e-09] [ 5.02585707e-31 -2.19332733e-42 2.47900621e-09] [ 5.46098419e-43 1.57645028e-42 -1.78178160e-09] [-5.80239730e-43 -1.67500775e-42 1.89317610e-09] [ 1.44770109e-42 4.17915289e-42 -4.72348405e-09] [-4.95077777e-43 -1.42916638e-42 1.61531410e-09] [-2.98012831e-42 -8.60288903e-42 9.72340811e-09] [ 6.81168783e-43 1.96636482e-42 -2.22248218e-09] [ 8.59095809e-43 2.47999587e-42 -2.80301326e-09] [ 7.60504395e-44 2.19538699e-43 -2.48133430e-10] [ 4.83062591e-43 1.39448152e-42 -1.57611157e-09] [-1.76827267e-42 -5.10456329e-42 5.76942839e-09] [ 2.01034283e-30 -1.74100796e-30 1.64920907e-09] [ 2.05148143e-42 5.92211651e-42 -6.69346722e-09]] stress = [-6.92048582e-12 -6.92048582e-12 -5.31292794e-12 -1.44597757e-34 -2.24647263e-40 -9.96111129e-28] energy per atom = -3.0800041305459045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0