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 11:27:35 -135.439831 0.205996 BFGS: 1 11:27:35 -135.441693 0.202364 BFGS: 2 11:27:35 -135.466170 0.178892 BFGS: 3 11:27:35 -135.482533 0.194246 BFGS: 4 11:27:35 -135.494924 0.226457 BFGS: 5 11:27:35 -135.504842 0.212634 BFGS: 6 11:27:35 -135.512391 0.150868 BFGS: 7 11:27:35 -135.516007 0.091178 BFGS: 8 11:27:35 -135.518120 0.062804 BFGS: 9 11:27:35 -135.519329 0.049850 BFGS: 10 11:27:35 -135.519815 0.040352 BFGS: 11 11:27:35 -135.520026 0.021780 BFGS: 12 11:27:35 -135.520091 0.011958 BFGS: 13 11:27:35 -135.520112 0.010861 BFGS: 14 11:27:35 -135.520127 0.007648 BFGS: 15 11:27:35 -135.520140 0.006411 BFGS: 16 11:27:35 -135.520150 0.007241 BFGS: 17 11:27:35 -135.520157 0.005214 BFGS: 18 11:27:35 -135.520160 0.002144 BFGS: 19 11:27:35 -135.520161 0.001551 BFGS: 20 11:27:35 -135.520162 0.001655 BFGS: 21 11:27:35 -135.520162 0.001822 BFGS: 22 11:27:35 -135.520163 0.001985 BFGS: 23 11:27:35 -135.520163 0.002020 BFGS: 24 11:27:35 -135.520164 0.001897 BFGS: 25 11:27:35 -135.520164 0.001712 BFGS: 26 11:27:35 -135.520165 0.001482 BFGS: 27 11:27:35 -135.520165 0.002167 BFGS: 28 11:27:35 -135.520167 0.003195 BFGS: 29 11:27:35 -135.520169 0.003852 BFGS: 30 11:27:35 -135.520172 0.003399 BFGS: 31 11:27:35 -135.520174 0.002486 BFGS: 32 11:27:35 -135.520175 0.002470 BFGS: 33 11:27:35 -135.520175 0.001926 BFGS: 34 11:27:35 -135.520176 0.001946 BFGS: 35 11:27:35 -135.520177 0.001487 BFGS: 36 11:27:35 -135.520178 0.001595 BFGS: 37 11:27:36 -135.520178 0.001326 BFGS: 38 11:27:36 -135.520179 0.001570 BFGS: 39 11:27:36 -135.520179 0.001780 BFGS: 40 11:27:36 -135.520180 0.001525 BFGS: 41 11:27:36 -135.520180 0.001377 BFGS: 42 11:27:36 -135.520181 0.001155 BFGS: 43 11:27:36 -135.520181 0.000870 BFGS: 44 11:27:36 -135.520181 0.000713 BFGS: 45 11:27:36 -135.520181 0.000798 BFGS: 46 11:27:36 -135.520181 0.000774 BFGS: 47 11:27:36 -135.520181 0.000579 BFGS: 48 11:27:36 -135.520181 0.000433 BFGS: 49 11:27:36 -135.520181 0.000410 BFGS: 50 11:27:36 -135.520181 0.000563 BFGS: 51 11:27:36 -135.520181 0.000608 BFGS: 52 11:27:36 -135.520182 0.000530 BFGS: 53 11:27:36 -135.520182 0.000394 BFGS: 54 11:27:36 -135.520182 0.000388 BFGS: 55 11:27:36 -135.520182 0.000327 BFGS: 56 11:27:36 -135.520182 0.000225 BFGS: 57 11:27:36 -135.520182 0.000232 BFGS: 58 11:27:36 -135.520182 0.000210 BFGS: 59 11:27:37 -135.520182 0.000169 BFGS: 60 11:27:37 -135.520182 0.000178 BFGS: 61 11:27:37 -135.520182 0.000201 BFGS: 62 11:27:37 -135.520182 0.000216 BFGS: 63 11:27:37 -135.520182 0.000214 BFGS: 64 11:27:37 -135.520182 0.000208 BFGS: 65 11:27:37 -135.520182 0.000143 BFGS: 66 11:27:37 -135.520182 0.000097 BFGS: 67 11:27:37 -135.520182 0.000087 BFGS: 68 11:27:37 -135.520182 0.000124 BFGS: 69 11:27:37 -135.520182 0.000148 BFGS: 70 11:27:37 -135.520182 0.000140 BFGS: 71 11:27:38 -135.520182 0.000097 BFGS: 72 11:27:38 -135.520182 0.000057 BFGS: 73 11:27:38 -135.520182 0.000019 BFGS: 74 11:27:38 -135.520182 0.000010 BFGS: 75 11:27:38 -135.520182 0.000010 BFGS: 76 11:27:38 -135.520182 0.000006 BFGS: 77 11:27:38 -135.520182 0.000005 BFGS: 78 11:27:39 -135.520182 0.000003 BFGS: 79 11:27:39 -135.520182 0.000003 BFGS: 80 11:27:39 -135.520182 0.000003 BFGS: 81 11:27:39 -135.520182 0.000004 BFGS: 82 11:27:39 -135.520182 0.000006 BFGS: 83 11:27:39 -135.520182 0.000010 BFGS: 84 11:27:39 -135.520182 0.000016 BFGS: 85 11:27:39 -135.520182 0.000020 BFGS: 86 11:27:39 -135.520182 0.000017 BFGS: 87 11:27:39 -135.520182 0.000008 BFGS: 88 11:27:39 -135.520182 0.000004 BFGS: 89 11:27:39 -135.520182 0.000002 BFGS: 90 11:27:40 -135.520182 0.000002 BFGS: 91 11:27:40 -135.520182 0.000002 BFGS: 92 11:27:40 -135.520182 0.000001 BFGS: 93 11:27:40 -135.520182 0.000001 BFGS: 94 11:27:40 -135.520182 0.000000 BFGS: 95 11:27:40 -135.520182 0.000000 BFGS: 96 11:27:40 -135.520182 0.000000 BFGS: 97 11:27:40 -135.520182 0.000000 BFGS: 98 11:27:40 -135.520182 0.000000 BFGS: 99 11:27:40 -135.520182 0.000000 BFGS: 100 11:27:40 -135.520182 0.000000 BFGS: 101 11:27:40 -135.520182 0.000000 BFGS: 102 11:27:40 -135.520182 0.000000 BFGS: 103 11:27:40 -135.520182 0.000000 BFGS: 104 11:27:41 -135.520182 0.000000 BFGS: 105 11:27:41 -135.520182 0.000000 BFGS: 106 11:27:41 -135.520182 0.000000 BFGS: 107 11:27:41 -135.520182 0.000000 BFGS: 108 11:27:41 -135.520182 0.000000 BFGS: 109 11:27:41 -135.520182 0.000000 BFGS: 110 11:27:41 -135.520182 0.000000 BFGS: 111 11:27:41 -135.520182 0.000000 BFGS: 112 11:27:41 -135.520182 0.000000 BFGS: 113 11:27:41 -135.520182 0.000000 BFGS: 114 11:27:41 -135.520182 0.000000 BFGS: 115 11:27:41 -135.520182 0.000000 BFGS: 116 11:27:42 -135.520182 0.000000 BFGS: 117 11:27:42 -135.520182 0.000000 BFGS: 118 11:27:42 -135.520182 0.000000 BFGS: 119 11:27:42 -135.520182 0.000000 BFGS: 120 11:27:42 -135.520182 0.000000 BFGS: 121 11:27:42 -135.520182 0.000000 BFGS: 122 11:27:42 -135.520182 0.000000 BFGS: 123 11:27:42 -135.520182 0.000000 BFGS: 124 11:27:42 -135.520182 0.000000 BFGS: 125 11:27:42 -135.520182 0.000000 BFGS: 126 11:27:42 -135.520182 0.000000 BFGS: 127 11:27:43 -135.520182 0.000000 BFGS: 128 11:27:43 -135.520182 0.000000 BFGS: 129 11:27:43 -135.520182 0.000000 BFGS: 130 11:27:43 -135.520182 0.000000 BFGS: 131 11:27:43 -135.520182 0.000000 BFGS: 132 11:27:43 -135.520182 0.000000 BFGS: 133 11:27:43 -135.520182 0.000000 BFGS: 134 11:27:43 -135.520182 0.000000 BFGS: 135 11:27:43 -135.520182 0.000000 BFGS: 136 11:27:43 -135.520182 0.000000 BFGS: 137 11:27:44 -135.520182 0.000000 BFGS: 138 11:27:44 -135.520182 0.000000 BFGS: 139 11:27:44 -135.520182 0.000000 BFGS: 140 11:27:44 -135.520182 0.000000 BFGS: 141 11:27:44 -135.520182 0.000000 BFGS: 142 11:27:44 -135.520182 0.000000 BFGS: 143 11:27:44 -135.520182 0.000000 BFGS: 144 11:27:45 -135.520182 0.000000 BFGS: 145 11:27:45 -135.520182 0.000000 BFGS: 146 11:27:45 -135.520182 0.000000 BFGS: 147 11:27:45 -135.520182 0.000000 BFGS: 148 11:27:45 -135.520182 0.000000 BFGS: 149 11:27:45 -135.520182 0.000000 BFGS: 150 11:27:45 -135.520182 0.000000 BFGS: 151 11:27:45 -135.520182 0.000000 BFGS: 152 11:27:45 -135.520182 0.000000 BFGS: 153 11:27:46 -135.520182 0.000000 BFGS: 154 11:27:46 -135.520182 0.000000 BFGS: 155 11:27:46 -135.520182 0.000000 BFGS: 156 11:27:46 -135.520182 0.000000 BFGS: 157 11:27:46 -135.520182 0.000000 BFGS: 158 11:27:46 -135.520182 0.000000 BFGS: 159 11:27:46 -135.520182 0.000000 BFGS: 160 11:27:46 -135.520182 0.000000 BFGS: 161 11:27:46 -135.520182 0.000000 BFGS: 162 11:27:46 -135.520182 0.000000 BFGS: 163 11:27:46 -135.520182 0.000000 BFGS: 164 11:27:47 -135.520182 0.000000 BFGS: 165 11:27:47 -135.520182 0.000000 BFGS: 166 11:27:47 -135.520182 0.000000 BFGS: 167 11:27:47 -135.520182 0.000000 BFGS: 168 11:27:47 -135.520182 0.000000 BFGS: 169 11:27:47 -135.520182 0.000000 BFGS: 170 11:27:47 -135.520182 0.000000 BFGS: 171 11:27:48 -135.520182 0.000000 BFGS: 172 11:27:48 -135.520182 0.000000 BFGS: 173 11:27:48 -135.520182 0.000000 BFGS: 174 11:27:48 -135.520182 0.000000 BFGS: 175 11:27:48 -135.520182 0.000000 BFGS: 176 11:27:48 -135.520182 0.000000 BFGS: 177 11:27:48 -135.520182 0.000000 BFGS: 178 11:27:48 -135.520182 0.000000 BFGS: 179 11:27:48 -135.520182 0.000000 BFGS: 180 11:27:49 -135.520182 0.000000 BFGS: 181 11:27:49 -135.520182 0.000000 BFGS: 182 11:27:49 -135.520182 0.000000 BFGS: 183 11:27:49 -135.520182 0.000000 BFGS: 184 11:27:49 -135.520182 0.000000 BFGS: 185 11:27:49 -135.520182 0.000000 BFGS: 186 11:27:49 -135.520182 0.000000 BFGS: 187 11:27:49 -135.520182 0.000000 BFGS: 188 11:27:49 -135.520182 0.000000 BFGS: 189 11:27:50 -135.520182 0.000000 BFGS: 190 11:27:50 -135.520182 0.000000 BFGS: 191 11:27:50 -135.520182 0.000000 BFGS: 192 11:27:50 -135.520182 0.000000 BFGS: 193 11:27:50 -135.520182 0.000000 BFGS: 194 11:27:50 -135.520182 0.000000 BFGS: 195 11:27:50 -135.520182 0.000000 BFGS: 196 11:27:50 -135.520182 0.000000 BFGS: 197 11:27:50 -135.520182 0.000000 Minimization converged after 197 steps. Maximum force component: 9.723372239311965e-09 eV/Angstrom Maximum stress component: 6.921360494933086e-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([[3.822618442471351, -4.851531247717265e-19, 2.515147704800243e-18], [-1.9113092212356755, 3.3104846801550942, 5.0567492385330005e-18], [4.5182941289818385e-17, 1.309806306473974e-16, 68.6654075461826]]) forces = [[ 5.20864301e-27 1.50993124e-26 7.91567758e-09] [-5.25542777e-27 -1.52652117e-26 -7.99899793e-09] [ 3.12079017e-27 9.04684495e-27 4.74272640e-09] [-2.99515238e-27 -8.68263413e-27 -4.55179218e-09] [ 2.27779487e-27 6.60308957e-27 3.46160981e-09] [-2.11289493e-27 -6.12506186e-27 -3.21100812e-09] [ 1.90014737e-27 5.50832889e-27 2.88769146e-09] [-3.59243720e-27 -1.04141005e-26 -5.45949771e-09] [ 1.48303281e-27 4.29915733e-27 2.25379423e-09] [ 4.86335202e-27 1.41059187e-26 7.39398720e-09] [-1.74064475e-27 -5.04594743e-27 -2.64529217e-09] [-9.33075425e-28 -2.70488826e-27 -1.41801314e-09] [ 6.53324202e-28 1.89391867e-27 9.92869682e-10] [ 8.56662874e-28 2.47959186e-27 1.30035990e-09] [ 2.73360645e-27 7.92443978e-27 4.15431568e-09] [-2.11574953e-27 -6.13333705e-27 -3.21534632e-09] [-1.03496572e-28 -3.00025760e-28 -1.57285783e-10] [-1.56688121e-27 -4.54222508e-27 -2.38122030e-09] [ 3.34436817e-27 9.69497423e-27 5.08250230e-09] [ 3.62851364e-28 1.05565262e-27 5.52959957e-10] [-3.66711661e-27 -1.06305883e-26 -5.57298949e-09] [-3.48374943e-27 -1.00952416e-26 -5.29279518e-09] [ 2.72835244e-27 7.90920893e-27 4.14633104e-09] [-3.58385699e-27 -1.03892273e-26 -5.44645820e-09] [-2.60567787e-27 -7.55358818e-27 -3.95990009e-09] [ 1.25602530e-27 3.64108625e-27 1.90880644e-09] [ 2.79963002e-27 8.11583519e-27 4.25465298e-09] [-3.08247855e-27 -8.93578358e-27 -4.68450349e-09] [ 4.26990898e-27 1.23780204e-26 6.48906494e-09] [-4.61907462e-27 -1.33902152e-26 -7.01969885e-09] [ 1.57653445e-27 4.57020882e-27 2.39589052e-09] [ 1.63015748e-27 4.72944077e-27 2.47891007e-09] [-1.17250950e-27 -3.39898267e-27 -1.78188583e-09] [ 1.24581149e-27 3.61147746e-27 1.89328430e-09] [-3.10806052e-27 -9.00994302e-27 -4.72338090e-09] [ 1.06299924e-27 3.08152383e-27 1.61546092e-09] [ 6.39813514e-27 1.85475259e-26 9.72337224e-09] [-1.46238830e-27 -4.23931104e-27 -2.22242036e-09] [-1.84450303e-27 -5.34702175e-27 -2.80312765e-09] [-1.63210975e-28 -4.73131581e-28 -2.48034940e-10] [-1.03603934e-27 -3.00715430e-27 -1.57601701e-09] [ 3.79644223e-27 1.10054897e-26 5.76952817e-09] [ 1.08720722e-27 3.14413146e-27 1.64919511e-09] [-4.40431535e-27 -1.27676505e-26 -6.69332496e-09]] stress = [-6.92136049e-12 -6.92136049e-12 -5.31379471e-12 4.55552486e-28 -7.40566774e-28 2.15040275e-28] energy per atom = -3.0800041305459014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0