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 15:31:38 -86.194081 0.2000 BFGS: 1 15:31:39 -86.195817 0.1928 BFGS: 2 15:31:39 -86.210809 0.1906 BFGS: 3 15:31:39 -86.218940 0.1920 BFGS: 4 15:31:39 -86.231819 0.1801 BFGS: 5 15:31:39 -86.239190 0.0916 BFGS: 6 15:31:39 -86.239893 0.0413 BFGS: 7 15:31:39 -86.240008 0.0193 BFGS: 8 15:31:39 -86.240036 0.0136 BFGS: 9 15:31:39 -86.240060 0.0070 BFGS: 10 15:31:39 -86.240074 0.0088 BFGS: 11 15:31:39 -86.240081 0.0066 BFGS: 12 15:31:39 -86.240084 0.0029 BFGS: 13 15:31:39 -86.240085 0.0030 BFGS: 14 15:31:39 -86.240086 0.0030 BFGS: 15 15:31:39 -86.240086 0.0029 BFGS: 16 15:31:39 -86.240087 0.0027 BFGS: 17 15:31:39 -86.240089 0.0025 BFGS: 18 15:31:40 -86.240091 0.0033 BFGS: 19 15:31:40 -86.240092 0.0034 BFGS: 20 15:31:40 -86.240094 0.0042 BFGS: 21 15:31:40 -86.240096 0.0043 BFGS: 22 15:31:40 -86.240100 0.0051 BFGS: 23 15:31:40 -86.240104 0.0050 BFGS: 24 15:31:40 -86.240108 0.0036 BFGS: 25 15:31:40 -86.240111 0.0030 BFGS: 26 15:31:40 -86.240112 0.0021 BFGS: 27 15:31:40 -86.240113 0.0019 BFGS: 28 15:31:40 -86.240114 0.0024 BFGS: 29 15:31:40 -86.240115 0.0024 BFGS: 30 15:31:40 -86.240115 0.0015 BFGS: 31 15:31:40 -86.240115 0.0007 BFGS: 32 15:31:40 -86.240115 0.0006 BFGS: 33 15:31:40 -86.240115 0.0005 BFGS: 34 15:31:40 -86.240116 0.0004 BFGS: 35 15:31:40 -86.240116 0.0005 BFGS: 36 15:31:41 -86.240116 0.0005 BFGS: 37 15:31:41 -86.240116 0.0003 BFGS: 38 15:31:41 -86.240116 0.0001 BFGS: 39 15:31:41 -86.240116 0.0000 BFGS: 40 15:31:41 -86.240116 0.0000 BFGS: 41 15:31:41 -86.240116 0.0000 BFGS: 42 15:31:41 -86.240116 0.0000 BFGS: 43 15:31:41 -86.240116 0.0000 BFGS: 44 15:31:41 -86.240116 0.0000 BFGS: 45 15:31:41 -86.240116 0.0000 BFGS: 46 15:31:41 -86.240116 0.0000 BFGS: 47 15:31:41 -86.240116 0.0000 BFGS: 48 15:31:41 -86.240116 0.0000 BFGS: 49 15:31:41 -86.240116 0.0000 BFGS: 50 15:31:41 -86.240116 0.0000 BFGS: 51 15:31:41 -86.240116 0.0000 BFGS: 52 15:31:41 -86.240116 0.0000 BFGS: 53 15:31:41 -86.240116 0.0000 BFGS: 54 15:31:41 -86.240116 0.0000 BFGS: 55 15:31:42 -86.240116 0.0000 BFGS: 56 15:31:42 -86.240116 0.0000 BFGS: 57 15:31:42 -86.240116 0.0000 BFGS: 58 15:31:42 -86.240116 0.0000 BFGS: 59 15:31:42 -86.240116 0.0000 BFGS: 60 15:31:42 -86.240116 0.0000 BFGS: 61 15:31:42 -86.240116 0.0000 BFGS: 62 15:31:42 -86.240116 0.0000 BFGS: 63 15:31:42 -86.240116 0.0000 BFGS: 64 15:31:42 -86.240116 0.0000 BFGS: 65 15:31:42 -86.240116 0.0000 BFGS: 66 15:31:42 -86.240116 0.0000 BFGS: 67 15:31:42 -86.240116 0.0000 BFGS: 68 15:31:42 -86.240116 0.0000 BFGS: 69 15:31:42 -86.240116 0.0000 BFGS: 70 15:31:42 -86.240116 0.0000 BFGS: 71 15:31:42 -86.240116 0.0000 BFGS: 72 15:31:42 -86.240116 0.0000 BFGS: 73 15:31:42 -86.240116 0.0000 BFGS: 74 15:31:42 -86.240116 0.0000 BFGS: 75 15:31:42 -86.240116 0.0000 BFGS: 76 15:31:42 -86.240116 0.0000 BFGS: 77 15:31:42 -86.240116 0.0000 BFGS: 78 15:31:42 -86.240116 0.0000 BFGS: 79 15:31:42 -86.240116 0.0000 BFGS: 80 15:31:42 -86.240116 0.0000 BFGS: 81 15:31:42 -86.240116 0.0000 BFGS: 82 15:31:42 -86.240116 0.0000 BFGS: 83 15:31:42 -86.240116 0.0000 BFGS: 84 15:31:42 -86.240116 0.0000 BFGS: 85 15:31:42 -86.240116 0.0000 BFGS: 86 15:31:42 -86.240116 0.0000 BFGS: 87 15:31:42 -86.240116 0.0000 BFGS: 88 15:31:42 -86.240116 0.0000 BFGS: 89 15:31:42 -86.240116 0.0000 BFGS: 90 15:31:42 -86.240116 0.0000 BFGS: 91 15:31:42 -86.240116 0.0000 BFGS: 92 15:31:42 -86.240116 0.0000 BFGS: 93 15:31:42 -86.240116 0.0000 BFGS: 94 15:31:42 -86.240116 0.0000 BFGS: 95 15:31:42 -86.240116 0.0000 BFGS: 96 15:31:42 -86.240116 0.0000 BFGS: 97 15:31:43 -86.240116 0.0000 BFGS: 98 15:31:43 -86.240116 0.0000 BFGS: 99 15:31:43 -86.240116 0.0000 BFGS: 100 15:31:43 -86.240116 0.0000 BFGS: 101 15:31:43 -86.240116 0.0000 BFGS: 102 15:31:43 -86.240116 0.0000 Minimization converged after 102 steps. Maximum force component: 9.673619079386684e-09 eV/Angstrom Maximum stress component: 2.2257470833059e-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 = [[1.21080266e-52 1.76610780e-52 5.35714128e-02] [0.00000000e+00 3.26958557e-35 9.10714270e-01] [0.00000000e+00 1.81369413e-36 7.67857127e-01] [0.00000000e+00 0.00000000e+00 6.24999984e-01] [0.00000000e+00 5.39189157e-38 4.10714270e-01] [2.13919309e-37 3.00087790e-37 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] [2.20000062e-37 0.00000000e+00 8.57142841e-01] [0.00000000e+00 8.76532742e-37 9.99999984e-01] [0.00000000e+00 5.31635687e-37 7.14285698e-01] [9.33498252e-38 0.00000000e+00 2.14285698e-01] [5.37903370e-37 0.00000000e+00 5.71428556e-01] [0.00000000e+00 2.08380959e-36 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([[3.8226184425444765, -2.5378065237108916e-18, 3.4661208885027088e-37], [-1.9113092212722382, 3.310484680218429, 6.990069722644227e-37], [3.9627422444714814e-36, 1.1366248780202189e-35, 43.69616843874918]]) forces = [[-5.49360728e-46 -1.57571962e-45 -6.05766346e-09] [-2.01034283e-30 1.74100796e-30 9.15318802e-09] [-3.46946692e-46 -9.95139772e-46 -3.82569447e-09] [-2.77703563e-46 -7.96531187e-46 -3.06216779e-09] [-2.01034283e-30 1.74100796e-30 9.33754946e-09] [-6.77634908e-46 -1.94364571e-45 -7.47211079e-09] [ 3.07935622e-46 8.83245155e-46 3.39552915e-09] [ 6.36581278e-46 1.82589246e-45 7.01942268e-09] [ 7.67351659e-46 2.20097834e-45 8.46139498e-09] [-2.01034283e-30 1.74100796e-30 -3.82430496e-10] [-4.73535398e-46 -1.35823145e-45 -5.22155649e-09] [-4.07205851e-46 -1.16797983e-45 -4.49015716e-09] [-6.47814840e-46 -1.85811344e-45 -7.14329235e-09] [ 5.27035303e-46 1.51168408e-45 5.81148658e-09] [ 3.13514335e-46 8.99246457e-46 3.45704422e-09] [-5.27766142e-46 -1.51378033e-45 -5.81954536e-09] [ 2.38391028e-46 6.83771883e-46 2.62867829e-09] [-3.12583586e-46 -8.96576811e-46 -3.44678109e-09] [-6.91267255e-46 -1.98274707e-45 -7.62243127e-09] [ 3.55393056e-46 1.01936630e-45 3.91883041e-09] [-5.46722838e-46 -1.56815342e-45 -6.02857610e-09] [-2.01034283e-30 1.74100796e-30 -5.03379512e-10] [-2.01034283e-30 1.74100796e-30 4.83175869e-09] [ 7.06087916e-46 2.02525686e-45 7.78585500e-09] [ 8.45718887e-46 2.42575739e-45 9.32553083e-09] [-3.73274096e-46 -1.07065410e-45 -4.11600018e-09] [-8.77286507e-46 -2.51630212e-45 -9.67361908e-09] [-2.36571869e-47 -6.78554028e-47 -2.60861888e-10]] stress = [ 2.22574708e-11 2.22574708e-11 1.50085918e-12 -8.81364884e-45 -3.05314953e-45 6.97576398e-27] energy per atom = -3.0800041305458836 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0