element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_186_2a3b_2a3b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978', '8.1706251', '0.17501763', '0.47490234', '0.1000502', '0.39994163', '0.075100379', '0.77499329', '0.37496795', '2.7352395e-05', '0.7000074', '0.29999183'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7501763e-01] [0.0000000e+00 0.0000000e+00 4.7490234e-01] [3.3333333e-01 6.6666667e-01 7.5100379e-02] [3.3333333e-01 6.6666667e-01 7.7499329e-01] [3.3333333e-01 6.6666667e-01 3.7496795e-01] [0.0000000e+00 0.0000000e+00 1.0005020e-01] [0.0000000e+00 0.0000000e+00 3.9994163e-01] [3.3333333e-01 6.6666667e-01 2.7352395e-05] [3.3333333e-01 6.6666667e-01 7.0000740e-01] [3.3333333e-01 6.6666667e-01 2.9999183e-01]] spacegroup = 186 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 31.0304]] ========================================= Step Time Energy fmax BFGS: 0 12:45:45 -61.562960 0.208218 BFGS: 1 12:45:45 -61.564784 0.201340 BFGS: 2 12:45:45 -61.586688 0.135661 BFGS: 3 12:45:45 -61.596406 0.162197 BFGS: 4 12:45:45 -61.598399 0.121972 BFGS: 5 12:45:45 -61.599365 0.056237 BFGS: 6 12:45:45 -61.599660 0.036782 BFGS: 7 12:45:46 -61.599852 0.025063 BFGS: 8 12:45:46 -61.599979 0.019915 BFGS: 9 12:45:46 -61.600045 0.014671 BFGS: 10 12:45:46 -61.600064 0.007731 BFGS: 11 12:45:46 -61.600069 0.004355 BFGS: 12 12:45:46 -61.600070 0.002191 BFGS: 13 12:45:47 -61.600071 0.001955 BFGS: 14 12:45:47 -61.600072 0.001977 BFGS: 15 12:45:47 -61.600073 0.002616 BFGS: 16 12:45:47 -61.600074 0.002759 BFGS: 17 12:45:47 -61.600076 0.001818 BFGS: 18 12:45:47 -61.600076 0.001378 BFGS: 19 12:45:47 -61.600077 0.001418 BFGS: 20 12:45:48 -61.600077 0.001466 BFGS: 21 12:45:48 -61.600077 0.001533 BFGS: 22 12:45:48 -61.600078 0.001862 BFGS: 23 12:45:48 -61.600079 0.002725 BFGS: 24 12:45:48 -61.600081 0.003290 BFGS: 25 12:45:49 -61.600082 0.002424 BFGS: 26 12:45:49 -61.600083 0.000916 BFGS: 27 12:45:49 -61.600083 0.000229 BFGS: 28 12:45:49 -61.600083 0.000150 BFGS: 29 12:45:49 -61.600083 0.000127 BFGS: 30 12:45:49 -61.600083 0.000075 BFGS: 31 12:45:49 -61.600083 0.000060 BFGS: 32 12:45:49 -61.600083 0.000030 BFGS: 33 12:45:49 -61.600083 0.000012 BFGS: 34 12:45:49 -61.600083 0.000006 BFGS: 35 12:45:49 -61.600083 0.000002 BFGS: 36 12:45:49 -61.600083 0.000001 BFGS: 37 12:45:50 -61.600083 0.000000 BFGS: 38 12:45:50 -61.600083 0.000000 BFGS: 39 12:45:50 -61.600083 0.000000 BFGS: 40 12:45:50 -61.600083 0.000000 BFGS: 41 12:45:50 -61.600083 0.000000 BFGS: 42 12:45:50 -61.600083 0.000000 BFGS: 43 12:45:51 -61.600083 0.000000 BFGS: 44 12:45:51 -61.600083 0.000000 BFGS: 45 12:45:51 -61.600083 0.000000 BFGS: 46 12:45:51 -61.600083 0.000000 BFGS: 47 12:45:51 -61.600083 0.000000 BFGS: 48 12:45:52 -61.600083 0.000000 BFGS: 49 12:45:52 -61.600083 0.000000 BFGS: 50 12:45:52 -61.600083 0.000000 BFGS: 51 12:45:52 -61.600083 0.000000 BFGS: 52 12:45:52 -61.600083 0.000000 BFGS: 53 12:45:52 -61.600083 0.000000 BFGS: 54 12:45:53 -61.600083 0.000000 BFGS: 55 12:45:53 -61.600083 0.000000 BFGS: 56 12:45:53 -61.600083 0.000000 BFGS: 57 12:45:54 -61.600083 0.000000 BFGS: 58 12:45:54 -61.600083 0.000000 BFGS: 59 12:45:54 -61.600083 0.000000 BFGS: 60 12:45:54 -61.600083 0.000000 BFGS: 61 12:45:54 -61.600083 0.000000 BFGS: 62 12:45:54 -61.600083 0.000000 BFGS: 63 12:45:54 -61.600083 0.000000 BFGS: 64 12:45:55 -61.600083 0.000000 BFGS: 65 12:45:55 -61.600083 0.000000 BFGS: 66 12:45:55 -61.600083 0.000000 BFGS: 67 12:45:55 -61.600083 0.000000 BFGS: 68 12:45:55 -61.600083 0.000000 BFGS: 69 12:45:55 -61.600083 0.000000 BFGS: 70 12:45:55 -61.600083 0.000000 BFGS: 71 12:45:55 -61.600083 0.000000 BFGS: 72 12:45:55 -61.600083 0.000000 BFGS: 73 12:45:56 -61.600083 0.000000 BFGS: 74 12:45:56 -61.600083 0.000000 BFGS: 75 12:45:56 -61.600083 0.000000 BFGS: 76 12:45:56 -61.600083 0.000000 BFGS: 77 12:45:56 -61.600083 0.000000 BFGS: 78 12:45:56 -61.600083 0.000000 BFGS: 79 12:45:57 -61.600083 0.000000 BFGS: 80 12:45:57 -61.600083 0.000000 BFGS: 81 12:45:57 -61.600083 0.000000 BFGS: 82 12:45:57 -61.600083 0.000000 BFGS: 83 12:45:57 -61.600083 0.000000 BFGS: 84 12:45:57 -61.600083 0.000000 BFGS: 85 12:45:57 -61.600083 0.000000 BFGS: 86 12:45:57 -61.600083 0.000000 BFGS: 87 12:45:57 -61.600083 0.000000 BFGS: 88 12:45:57 -61.600083 0.000000 BFGS: 89 12:45:57 -61.600083 0.000000 BFGS: 90 12:45:57 -61.600083 0.000000 BFGS: 91 12:45:57 -61.600083 0.000000 BFGS: 92 12:45:57 -61.600083 0.000000 BFGS: 93 12:45:57 -61.600083 0.000000 BFGS: 94 12:45:57 -61.600083 0.000000 BFGS: 95 12:45:57 -61.600083 0.000000 BFGS: 96 12:45:58 -61.600083 0.000000 BFGS: 97 12:45:58 -61.600083 0.000000 BFGS: 98 12:45:58 -61.600083 0.000000 BFGS: 99 12:45:58 -61.600083 0.000000 BFGS: 100 12:45:58 -61.600083 0.000000 BFGS: 101 12:45:58 -61.600083 0.000000 BFGS: 102 12:45:58 -61.600083 0.000000 BFGS: 103 12:45:58 -61.600083 0.000000 BFGS: 104 12:45:58 -61.600083 0.000000 BFGS: 105 12:45:58 -61.600083 0.000000 BFGS: 106 12:45:58 -61.600083 0.000000 BFGS: 107 12:45:58 -61.600083 0.000000 BFGS: 108 12:45:58 -61.600083 0.000000 BFGS: 109 12:45:58 -61.600083 0.000000 BFGS: 110 12:45:58 -61.600083 0.000000 BFGS: 111 12:45:59 -61.600083 0.000000 BFGS: 112 12:45:59 -61.600083 0.000000 BFGS: 113 12:45:59 -61.600083 0.000000 BFGS: 114 12:45:59 -61.600083 0.000000 BFGS: 115 12:45:59 -61.600083 0.000000 BFGS: 116 12:45:59 -61.600083 0.000000 BFGS: 117 12:45:59 -61.600083 0.000000 BFGS: 118 12:45:59 -61.600083 0.000000 BFGS: 119 12:45:59 -61.600083 0.000000 BFGS: 120 12:45:59 -61.600083 0.000000 BFGS: 121 12:45:59 -61.600083 0.000000 BFGS: 122 12:45:59 -61.600083 0.000000 BFGS: 123 12:45:59 -61.600083 0.000000 BFGS: 124 12:45:59 -61.600083 0.000000 BFGS: 125 12:45:59 -61.600083 0.000000 BFGS: 126 12:45:59 -61.600083 0.000000 BFGS: 127 12:45:59 -61.600083 0.000000 BFGS: 128 12:45:59 -61.600083 0.000000 BFGS: 129 12:45:59 -61.600083 0.000000 BFGS: 130 12:45:59 -61.600083 0.000000 BFGS: 131 12:45:59 -61.600083 0.000000 BFGS: 132 12:45:59 -61.600083 0.000000 BFGS: 133 12:45:59 -61.600083 0.000000 Minimization converged after 133 steps. Maximum force component: 9.840900719315647e-09 eV/Angstrom Maximum stress component: 3.630691986289069e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.75000000e-01] [1.30213366e-35 0.00000000e+00 6.75000000e-01] [0.00000000e+00 7.14738017e-36 4.75000000e-01] [5.13330063e-36 0.00000000e+00 9.75000000e-01] [3.33333333e-01 6.66666667e-01 7.50000002e-02] [6.66666667e-01 3.33333333e-01 5.75000000e-01] [3.33333333e-01 6.66666667e-01 7.75000000e-01] [6.66666667e-01 3.33333333e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 8.75000000e-01] [0.00000000e+00 8.55135460e-37 1.00000000e-01] [1.95498738e-36 0.00000000e+00 6.00000000e-01] [1.50974070e-36 0.00000000e+00 4.00000000e-01] [0.00000000e+00 6.74138682e-37 9.00000000e-01] [3.33333333e-01 6.66666667e-01 2.57856325e-10] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 7.00000000e-01] [6.66666667e-01 3.33333333e-01 2.00000000e-01] [3.33333333e-01 6.66666667e-01 3.00000000e-01] [6.66666667e-01 3.33333333e-01 8.00000000e-01]] cellpar = Cell([[3.8226184425835155, -2.7299090707838645e-18, 1.562429211846479e-35], [-1.9113092212917577, 3.3104846802522476, 3.1326498304817746e-35], [1.2877934014802177e-34, 3.6838680210390797e-34, 31.211548884470815]]) forces = [[-1.00517141e-30 5.56949186e-44 4.71868770e-09] [ 6.28232134e-31 -1.08812998e-30 4.71868770e-09] [-2.93328184e-44 -8.39096018e-44 -7.10923579e-09] [-2.93328184e-44 -8.39096018e-44 -7.10923579e-09] [-6.28232134e-32 1.08812998e-31 -4.58063605e-09] [-1.88997762e-44 -5.40647910e-44 -4.58063605e-09] [ 3.89735620e-44 1.11487959e-43 9.44581043e-09] [ 3.89735620e-44 1.11487959e-43 9.44581043e-09] [ 9.04465995e-45 2.58731979e-44 2.19210508e-09] [ 9.04465995e-45 2.58731979e-44 2.19210508e-09] [-8.16701775e-31 -3.26438993e-31 -8.98579464e-10] [-1.00517141e-30 -1.06051261e-44 -8.98579464e-10] [-1.13081784e-30 2.17625995e-31 -4.84197404e-09] [-1.99780608e-44 -5.71493372e-44 -4.84197404e-09] [-1.25646427e-31 2.17625995e-31 -9.84090072e-09] [ 1.00517141e-30 -1.16151889e-43 -9.84090072e-09] [ 1.06799463e-30 -1.08812998e-31 5.82208861e-09] [ 2.40220289e-44 6.87175318e-44 5.82208861e-09] [ 2.10122871e-44 6.01078499e-44 5.09263384e-09] [ 2.10122871e-44 6.01078499e-44 5.09263384e-09]] stress = [ 3.63069199e-11 3.63069199e-11 -1.30813213e-11 -7.95284086e-35 -1.37747246e-34 -5.41466666e-27] energy per atom = -3.0800041305458667 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0