element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP28_156_6a5b3c_6a5b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7987', '11.443099', '0.053569453', '0.91071258', '0.7678639', '0.62498347', '0.41070904', '0.26783772', '0.85713412', '0', '0.71428772', '0.2142944', '0.57142074', '0.35713544', '0.48214168', '0.69643672', '0.19642981', '0.83929104', '0.98216219', '0.78570583', '0.92857242', '0.64285728', '0.42857356', '0.14286189', '0.55357351', '0.33930958', '0.12499972', '0.49999959', '0.28571142', '0.071424733'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.05356945] [0. 0. 0.91071258] [0. 0. 0.7678639 ] [0. 0. 0.62498347] [0. 0. 0.41070904] [0. 0. 0.26783772] [0.33333333 0.66666667 0.48214168] [0.33333333 0.66666667 0.69643672] [0.33333333 0.66666667 0.19642981] [0.33333333 0.66666667 0.83929104] [0.33333333 0.66666667 0.98216219] [0.66666667 0.33333333 0.55357351] [0.66666667 0.33333333 0.33930958] [0.66666667 0.33333333 0.12499972] [0. 0. 0.85713412] [0. 0. 0. ] [0. 0. 0.71428772] [0. 0. 0.2142944 ] [0. 0. 0.57142074] [0. 0. 0.35713544] [0.33333333 0.66666667 0.78570583] [0.33333333 0.66666667 0.92857242] [0.33333333 0.66666667 0.64285728] [0.33333333 0.66666667 0.42857356] [0.33333333 0.66666667 0.14286189] [0.66666667 0.33333333 0.49999959] [0.66666667 0.33333333 0.28571142] [0.66666667 0.33333333 0.07142473]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 43.4689]] ========================================= Step Time Energy fmax BFGS: 0 12:45:45 -86.194081 0.199970 BFGS: 1 12:45:45 -86.195817 0.192832 BFGS: 2 12:45:46 -86.210809 0.190633 BFGS: 3 12:45:46 -86.218940 0.191989 BFGS: 4 12:45:46 -86.231819 0.180128 BFGS: 5 12:45:46 -86.239190 0.091607 BFGS: 6 12:45:46 -86.239893 0.041315 BFGS: 7 12:45:46 -86.240008 0.019311 BFGS: 8 12:45:47 -86.240036 0.013567 BFGS: 9 12:45:47 -86.240060 0.007044 BFGS: 10 12:45:47 -86.240074 0.008838 BFGS: 11 12:45:47 -86.240081 0.006576 BFGS: 12 12:45:47 -86.240084 0.002882 BFGS: 13 12:45:47 -86.240085 0.002957 BFGS: 14 12:45:47 -86.240086 0.002974 BFGS: 15 12:45:47 -86.240086 0.002896 BFGS: 16 12:45:47 -86.240087 0.002734 BFGS: 17 12:45:47 -86.240089 0.002509 BFGS: 18 12:45:47 -86.240091 0.003273 BFGS: 19 12:45:47 -86.240092 0.003450 BFGS: 20 12:45:47 -86.240094 0.004174 BFGS: 21 12:45:47 -86.240096 0.004317 BFGS: 22 12:45:48 -86.240100 0.005052 BFGS: 23 12:45:48 -86.240104 0.004993 BFGS: 24 12:45:48 -86.240108 0.003576 BFGS: 25 12:45:48 -86.240111 0.003046 BFGS: 26 12:45:49 -86.240112 0.002136 BFGS: 27 12:45:49 -86.240113 0.001870 BFGS: 28 12:45:49 -86.240114 0.002417 BFGS: 29 12:45:49 -86.240115 0.002396 BFGS: 30 12:45:49 -86.240115 0.001531 BFGS: 31 12:45:49 -86.240115 0.000665 BFGS: 32 12:45:49 -86.240115 0.000571 BFGS: 33 12:45:50 -86.240115 0.000469 BFGS: 34 12:45:50 -86.240116 0.000370 BFGS: 35 12:45:50 -86.240116 0.000469 BFGS: 36 12:45:51 -86.240116 0.000452 BFGS: 37 12:45:51 -86.240116 0.000256 BFGS: 38 12:45:52 -86.240116 0.000110 BFGS: 39 12:45:52 -86.240116 0.000033 BFGS: 40 12:45:52 -86.240116 0.000021 BFGS: 41 12:45:53 -86.240116 0.000016 BFGS: 42 12:45:53 -86.240116 0.000017 BFGS: 43 12:45:53 -86.240116 0.000027 BFGS: 44 12:45:54 -86.240116 0.000035 BFGS: 45 12:45:54 -86.240116 0.000034 BFGS: 46 12:45:54 -86.240116 0.000021 BFGS: 47 12:45:54 -86.240116 0.000011 BFGS: 48 12:45:54 -86.240116 0.000009 BFGS: 49 12:45:54 -86.240116 0.000008 BFGS: 50 12:45:54 -86.240116 0.000006 BFGS: 51 12:45:54 -86.240116 0.000006 BFGS: 52 12:45:54 -86.240116 0.000005 BFGS: 53 12:45:54 -86.240116 0.000006 BFGS: 54 12:45:54 -86.240116 0.000011 BFGS: 55 12:45:54 -86.240116 0.000016 BFGS: 56 12:45:54 -86.240116 0.000019 BFGS: 57 12:45:54 -86.240116 0.000017 BFGS: 58 12:45:54 -86.240116 0.000011 BFGS: 59 12:45:54 -86.240116 0.000005 BFGS: 60 12:45:54 -86.240116 0.000003 BFGS: 61 12:45:54 -86.240116 0.000002 BFGS: 62 12:45:54 -86.240116 0.000001 BFGS: 63 12:45:55 -86.240116 0.000001 BFGS: 64 12:45:55 -86.240116 0.000000 BFGS: 65 12:45:55 -86.240116 0.000000 BFGS: 66 12:45:55 -86.240116 0.000000 BFGS: 67 12:45:55 -86.240116 0.000000 BFGS: 68 12:45:55 -86.240116 0.000000 BFGS: 69 12:45:55 -86.240116 0.000000 BFGS: 70 12:45:55 -86.240116 0.000000 BFGS: 71 12:45:55 -86.240116 0.000000 BFGS: 72 12:45:55 -86.240116 0.000000 BFGS: 73 12:45:56 -86.240116 0.000000 BFGS: 74 12:45:56 -86.240116 0.000000 BFGS: 75 12:45:56 -86.240116 0.000000 BFGS: 76 12:45:56 -86.240116 0.000000 BFGS: 77 12:45:56 -86.240116 0.000000 BFGS: 78 12:45:56 -86.240116 0.000000 BFGS: 79 12:45:57 -86.240116 0.000000 BFGS: 80 12:45:57 -86.240116 0.000000 BFGS: 81 12:45:57 -86.240116 0.000000 BFGS: 82 12:45:57 -86.240116 0.000000 BFGS: 83 12:45:57 -86.240116 0.000000 BFGS: 84 12:45:57 -86.240116 0.000000 BFGS: 85 12:45:57 -86.240116 0.000000 BFGS: 86 12:45:57 -86.240116 0.000000 BFGS: 87 12:45:57 -86.240116 0.000000 BFGS: 88 12:45:58 -86.240116 0.000000 BFGS: 89 12:45:58 -86.240116 0.000000 BFGS: 90 12:45:58 -86.240116 0.000000 BFGS: 91 12:45:58 -86.240116 0.000000 BFGS: 92 12:45:58 -86.240116 0.000000 BFGS: 93 12:45:58 -86.240116 0.000000 BFGS: 94 12:45:58 -86.240116 0.000000 BFGS: 95 12:45:59 -86.240116 0.000000 BFGS: 96 12:45:59 -86.240116 0.000000 BFGS: 97 12:45:59 -86.240116 0.000000 BFGS: 98 12:45:59 -86.240116 0.000000 BFGS: 99 12:45:59 -86.240116 0.000000 BFGS: 100 12:45:59 -86.240116 0.000000 BFGS: 101 12:45:59 -86.240116 0.000000 BFGS: 102 12:45:59 -86.240116 0.000000 Minimization converged after 102 steps. Maximum force component: 9.673652628938713e-09 eV/Angstrom Maximum stress component: 2.2257419986239385e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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'] basis = [[0.00000000e+00 0.00000000e+00 5.35714128e-02] [0.00000000e+00 4.75255628e-36 9.10714270e-01] [0.00000000e+00 8.72940874e-36 7.67857127e-01] [8.10783071e-38 2.19647548e-37 6.24999984e-01] [5.54606429e-38 0.00000000e+00 4.10714270e-01] [0.00000000e+00 4.67062467e-36 2.67857127e-01] [3.33333333e-01 6.66666667e-01 4.82142841e-01] [3.33333333e-01 6.66666667e-01 6.96428556e-01] [3.33333333e-01 6.66666667e-01 1.96428556e-01] [3.33333333e-01 6.66666667e-01 8.39285698e-01] [3.33333333e-01 6.66666667e-01 9.82142841e-01] [6.66666667e-01 3.33333333e-01 5.53571413e-01] [6.66666667e-01 3.33333333e-01 3.39285698e-01] [6.66666667e-01 3.33333333e-01 1.24999984e-01] [0.00000000e+00 2.38141399e-36 8.57142841e-01] [2.64615896e-38 0.00000000e+00 9.99999984e-01] [2.16136269e-36 0.00000000e+00 7.14285698e-01] [6.60249984e-39 0.00000000e+00 2.14285698e-01] [1.71228477e-36 0.00000000e+00 5.71428556e-01] [0.00000000e+00 5.05802171e-37 3.57142841e-01] [3.33333333e-01 6.66666667e-01 7.85714270e-01] [3.33333333e-01 6.66666667e-01 9.28571413e-01] [3.33333333e-01 6.66666667e-01 6.42857127e-01] [3.33333333e-01 6.66666667e-01 4.28571413e-01] [3.33333333e-01 6.66666667e-01 1.42857127e-01] [6.66666667e-01 3.33333333e-01 4.99999984e-01] [6.66666667e-01 3.33333333e-01 2.85714270e-01] [6.66666667e-01 3.33333333e-01 7.14285556e-02]] cellpar = Cell([[3.8226184425444805, -1.8694571341480327e-18, 4.498248748616533e-37], [-1.9113092212722402, 3.310484680218424, 8.999707582604715e-37], [5.142751168093175e-36, 1.4618266904895162e-35, 43.696168438749176]]) forces = [[-1.00517141e-30 8.70503981e-31 -6.05766703e-09] [-1.50775712e-30 1.74100796e-30 9.15327683e-09] [-1.63340355e-30 1.74100796e-30 -3.82571583e-09] [ 2.51292854e-31 -1.02455108e-45 -3.06216783e-09] [ 2.51292854e-31 3.12370764e-45 9.33759291e-09] [ 1.00517141e-30 -8.70503981e-31 -7.47209430e-09] [-2.51292854e-31 1.13605200e-45 3.39546061e-09] [-3.76939281e-31 2.34848677e-45 7.01942433e-09] [ 1.25646427e-31 2.83063689e-45 8.46137728e-09] [-2.01034283e-30 1.74100796e-30 -3.82276019e-10] [ 1.50775712e-30 -1.74100796e-30 -5.22151977e-09] [ 1.00517141e-30 -8.70503981e-31 -4.49016072e-09] [-1.00517141e-30 8.70503981e-31 -7.14326445e-09] [-1.75904998e-30 1.74100796e-30 5.81145733e-09] [ 5.02585707e-31 1.15622257e-45 3.45685549e-09] [-1.75904998e-30 1.74100796e-30 -5.81953877e-09] [-1.75904998e-30 1.74100796e-30 2.62868830e-09] [ 2.51292854e-31 -1.15323882e-45 -3.44683455e-09] [-2.51292854e-31 -2.54989025e-45 -7.62236759e-09] [ 4.61209704e-46 1.31098829e-45 3.91873848e-09] [ 2.01034283e-30 -1.74100796e-30 -6.02858224e-09] [-8.79524988e-31 -1.67931273e-46 -5.03257221e-10] [ 2.51292854e-31 1.61632580e-45 4.83180494e-09] [-5.02585707e-31 2.60494057e-45 7.78581912e-09] [-1.50775712e-30 1.74100796e-30 9.32548403e-09] [-2.01034283e-30 1.74100796e-30 -4.11598751e-09] [-1.00517141e-30 8.70503981e-31 -9.67365263e-09] [-3.07053925e-47 -8.72800586e-47 -2.60893043e-10]] stress = [ 2.22574200e-11 2.22574200e-11 1.50029539e-12 -1.14354763e-44 -3.96140530e-45 2.57558211e-27] energy per atom = -3.080004130545881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0