element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR8_160_4a_4a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7976769', '9.8112999', '0.062491528', '0.47913576', '0.89585527', '0.64590344', '0.99999348', '0.41663279', '0.83335544', '0.58334184'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.06249153] [0. 0. 0.47913576] [0. 0. 0.89585527] [0. 0. 0.64590344] [0. 0. 0.99999348] [0. 0. 0.41663279] [0. 0. 0.83335544] [0. 0. 0.58334184]] spacegroup = 160 cell = [[3.7977, 0, 0], [-1.89885, 3.2889046759522, 0], [0, 0, 37.2601]] ========================================= Step Time Energy fmax BFGS: 0 12:22:19 -73.877852 0.210779 BFGS: 1 12:22:19 -73.879956 0.200697 BFGS: 2 12:22:19 -73.889676 0.199447 BFGS: 3 12:22:19 -73.895665 0.187602 BFGS: 4 12:22:19 -73.909249 0.203277 BFGS: 5 12:22:19 -73.917841 0.128062 BFGS: 6 12:22:20 -73.919652 0.050071 BFGS: 7 12:22:20 -73.919923 0.015066 BFGS: 8 12:22:20 -73.919971 0.010500 BFGS: 9 12:22:20 -73.919994 0.008195 BFGS: 10 12:22:20 -73.920011 0.008271 BFGS: 11 12:22:20 -73.920024 0.007298 BFGS: 12 12:22:20 -73.920038 0.006859 BFGS: 13 12:22:20 -73.920051 0.006482 BFGS: 14 12:22:20 -73.920060 0.003874 BFGS: 15 12:22:20 -73.920062 0.003752 BFGS: 16 12:22:20 -73.920063 0.003495 BFGS: 17 12:22:20 -73.920064 0.003239 BFGS: 18 12:22:20 -73.920065 0.002957 BFGS: 19 12:22:20 -73.920067 0.003774 BFGS: 20 12:22:20 -73.920069 0.004933 BFGS: 21 12:22:20 -73.920072 0.004893 BFGS: 22 12:22:20 -73.920076 0.003414 BFGS: 23 12:22:20 -73.920081 0.004462 BFGS: 24 12:22:20 -73.920087 0.005942 BFGS: 25 12:22:20 -73.920094 0.005327 BFGS: 26 12:22:20 -73.920098 0.002668 BFGS: 27 12:22:20 -73.920099 0.000839 BFGS: 28 12:22:20 -73.920099 0.000105 BFGS: 29 12:22:20 -73.920099 0.000032 BFGS: 30 12:22:20 -73.920099 0.000014 BFGS: 31 12:22:20 -73.920099 0.000012 BFGS: 32 12:22:20 -73.920099 0.000010 BFGS: 33 12:22:20 -73.920099 0.000010 BFGS: 34 12:22:20 -73.920099 0.000007 BFGS: 35 12:22:20 -73.920099 0.000002 BFGS: 36 12:22:20 -73.920099 0.000000 BFGS: 37 12:22:20 -73.920099 0.000000 BFGS: 38 12:22:20 -73.920099 0.000000 BFGS: 39 12:22:20 -73.920099 0.000000 BFGS: 40 12:22:20 -73.920099 0.000000 BFGS: 41 12:22:20 -73.920099 0.000000 BFGS: 42 12:22:20 -73.920099 0.000000 Minimization converged after 42 steps. Maximum force component: 6.527036771703303e-09 eV/Angstrom Maximum stress component: 3.1524646567029995e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 5.11954748e-33 6.25053602e-02] [6.66666667e-01 3.33333333e-01 3.95838694e-01] [3.33333333e-01 6.66666667e-01 7.29172027e-01] [6.72245765e-17 9.30826815e-33 4.79172027e-01] [6.66666667e-01 3.33333333e-01 8.12505360e-01] [3.33333333e-01 6.66666667e-01 1.45838694e-01] [1.04758053e-16 3.72330726e-32 8.95838693e-01] [6.66666667e-01 3.33333333e-01 2.29172027e-01] [3.33333333e-01 6.66666667e-01 5.62505360e-01] [8.67257818e-17 2.60631508e-32 6.45838693e-01] [6.66666667e-01 3.33333333e-01 9.79172027e-01] [3.33333333e-01 6.66666667e-01 3.12505360e-01] [1.16935596e-16 0.00000000e+00 5.36015799e-06] [6.66666667e-01 3.33333333e-01 3.33338693e-01] [3.33333333e-01 6.66666667e-01 6.66672027e-01] [5.99157068e-17 3.72330726e-33 4.16672027e-01] [6.66666667e-01 3.33333333e-01 7.50005360e-01] [3.33333333e-01 6.66666667e-01 8.33386935e-02] [9.74495507e-17 3.72330726e-33 8.33338694e-01] [6.66666667e-01 3.33333333e-01 1.66672027e-01] [3.33333333e-01 6.66666667e-01 5.00005360e-01] [7.94100560e-17 1.86165363e-33 5.83338694e-01] [6.66666667e-01 3.33333333e-01 9.16672027e-01] [3.33333333e-01 6.66666667e-01 2.50005360e-01]] cellpar = Cell([[3.8226184423312097, 7.450059454724321e-18, -1.6472583449329527e-17], [-1.9113092211656049, 3.310484680033728, 1.6620744593799586e-17], [-6.087753830536372e-16, 9.507905981165934e-17, 37.4538586630143]]) forces = [[ 1.06090666e-25 -1.65694531e-26 -6.52703677e-09] [ 1.06090519e-25 -1.65693080e-26 -6.52703677e-09] [ 1.06090519e-25 -1.65693080e-26 -6.52703677e-09] [ 1.72076807e-26 -2.68751028e-27 -1.05867297e-09] [ 1.72076807e-26 -2.68751028e-27 -1.05867297e-09] [ 1.72076807e-26 -2.68751028e-27 -1.05867297e-09] [-9.51030593e-26 1.48532771e-26 5.85105219e-09] [-9.51030593e-26 1.48532771e-26 5.85105219e-09] [-9.51030593e-26 1.48532771e-26 5.85105219e-09] [-2.27816775e-26 3.55806186e-27 1.40160353e-09] [-2.27816775e-26 3.55806186e-27 1.40160353e-09] [-2.27816775e-26 3.55806186e-27 1.40160353e-09] [-1.05752110e-25 1.65164549e-26 6.50621671e-09] [-1.05752110e-25 1.65164549e-26 6.50621671e-09] [-1.05752110e-25 1.65164549e-26 6.50621671e-09] [-7.92401548e-26 1.23760591e-26 4.87510397e-09] [-7.92401548e-26 1.23760591e-26 4.87510397e-09] [-7.92401129e-26 1.23759140e-26 4.87510397e-09] [ 9.96517720e-26 -1.55636990e-26 -6.13090393e-09] [ 9.96517720e-26 -1.55636990e-26 -6.13090393e-09] [ 9.96517720e-26 -1.55636990e-26 -6.13090393e-09] [ 7.99268619e-26 -1.24830456e-26 -4.91736275e-09] [ 7.99268619e-26 -1.24830456e-26 -4.91736275e-09] [ 7.99268619e-26 -1.24830456e-26 -4.91736275e-09]] stress = [-3.15246466e-11 -3.15246466e-11 -6.47953879e-12 -3.80386172e-27 6.21519360e-27 1.44219350e-27] energy per atom = -3.080004130545874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0