element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR6_160_3a_3a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7978441', '7.359183', '0.91664127', '0.47218521', '0.6944472', '0.99998678', '0.55558152', '0.77777147'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.91664127] [0. 0. 0.47218521] [0. 0. 0.6944472 ] [0. 0. 0.99998678] [0. 0. 0.55558152] [0. 0. 0.77777147]] spacegroup = 160 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 27.949]] ========================================= Step Time Energy fmax BFGS: 0 11:30:48 -55.409071 0.209540 BFGS: 1 11:30:48 -55.411031 0.197604 BFGS: 2 11:30:48 -55.420688 0.190304 BFGS: 3 11:30:48 -55.425949 0.172931 BFGS: 4 11:30:48 -55.436242 0.157567 BFGS: 5 11:30:48 -55.439448 0.076197 BFGS: 6 11:30:48 -55.439979 0.019892 BFGS: 7 11:30:48 -55.440026 0.008501 BFGS: 8 11:30:48 -55.440034 0.004697 BFGS: 9 11:30:48 -55.440037 0.003862 BFGS: 10 11:30:48 -55.440037 0.003659 BFGS: 11 11:30:49 -55.440038 0.003610 BFGS: 12 11:30:49 -55.440040 0.003556 BFGS: 13 11:30:49 -55.440044 0.004157 BFGS: 14 11:30:49 -55.440048 0.004609 BFGS: 15 11:30:49 -55.440051 0.003728 BFGS: 16 11:30:49 -55.440053 0.002905 BFGS: 17 11:30:49 -55.440056 0.003988 BFGS: 18 11:30:49 -55.440062 0.004549 BFGS: 19 11:30:49 -55.440069 0.003705 BFGS: 20 11:30:49 -55.440073 0.001977 BFGS: 21 11:30:49 -55.440074 0.000558 BFGS: 22 11:30:49 -55.440074 0.000051 BFGS: 23 11:30:49 -55.440074 0.000008 BFGS: 24 11:30:49 -55.440074 0.000004 BFGS: 25 11:30:49 -55.440074 0.000002 BFGS: 26 11:30:49 -55.440074 0.000002 BFGS: 27 11:30:49 -55.440074 0.000002 BFGS: 28 11:30:49 -55.440074 0.000001 BFGS: 29 11:30:49 -55.440074 0.000001 BFGS: 30 11:30:49 -55.440074 0.000001 BFGS: 31 11:30:49 -55.440074 0.000001 BFGS: 32 11:30:49 -55.440074 0.000001 BFGS: 33 11:30:49 -55.440074 0.000001 BFGS: 34 11:30:49 -55.440074 0.000001 BFGS: 35 11:30:49 -55.440074 0.000001 BFGS: 36 11:30:49 -55.440074 0.000000 BFGS: 37 11:30:49 -55.440074 0.000000 BFGS: 38 11:30:49 -55.440074 0.000000 BFGS: 39 11:30:49 -55.440074 0.000000 BFGS: 40 11:30:49 -55.440074 0.000000 BFGS: 41 11:30:49 -55.440074 0.000000 BFGS: 42 11:30:49 -55.440074 0.000000 BFGS: 43 11:30:49 -55.440074 0.000000 BFGS: 44 11:30:49 -55.440074 0.000000 BFGS: 45 11:30:50 -55.440074 0.000000 BFGS: 46 11:30:50 -55.440074 0.000000 BFGS: 47 11:30:50 -55.440074 0.000000 BFGS: 48 11:30:50 -55.440074 0.000000 BFGS: 49 11:30:50 -55.440074 0.000000 BFGS: 50 11:30:50 -55.440074 0.000000 BFGS: 51 11:30:50 -55.440074 0.000000 BFGS: 52 11:30:50 -55.440074 0.000000 BFGS: 53 11:30:50 -55.440074 0.000000 BFGS: 54 11:30:50 -55.440074 0.000000 BFGS: 55 11:30:50 -55.440074 0.000000 BFGS: 56 11:30:50 -55.440074 0.000000 BFGS: 57 11:30:50 -55.440074 0.000000 BFGS: 58 11:30:50 -55.440074 0.000000 BFGS: 59 11:30:50 -55.440074 0.000000 BFGS: 60 11:30:50 -55.440074 0.000000 BFGS: 61 11:30:50 -55.440074 0.000000 BFGS: 62 11:30:50 -55.440074 0.000000 BFGS: 63 11:30:50 -55.440074 0.000000 BFGS: 64 11:30:50 -55.440074 0.000000 BFGS: 65 11:30:50 -55.440074 0.000000 Minimization converged after 65 steps. Maximum force component: 9.216847728959329e-09 eV/Angstrom Maximum stress component: 1.1234146197528648e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 6.55302078e-31 9.16657797e-01] [6.66666667e-01 3.33333333e-01 2.49991131e-01] [3.33333333e-01 6.66666667e-01 5.83324464e-01] [0.00000000e+00 0.00000000e+00 4.72213353e-01] [6.66666667e-01 3.33333333e-01 8.05546686e-01] [3.33333333e-01 6.66666667e-01 1.38880019e-01] [0.00000000e+00 5.95729162e-32 6.94435575e-01] [6.66666667e-01 3.33333333e-01 2.77689083e-02] [3.33333333e-01 6.66666667e-01 3.61102242e-01] [0.00000000e+00 1.19145832e-30 9.99991131e-01] [6.66666667e-01 3.33333333e-01 3.33324464e-01] [3.33333333e-01 6.66666667e-01 6.66657797e-01] [0.00000000e+00 1.19145832e-31 5.55546686e-01] [6.66666667e-01 3.33333333e-01 8.88880019e-01] [3.33333333e-01 6.66666667e-01 2.22213353e-01] [0.00000000e+00 7.14874994e-31 7.77768908e-01] [6.66666667e-01 3.33333333e-01 1.11102242e-01] [3.33333333e-01 6.66666667e-01 4.44435575e-01]] cellpar = Cell([[3.822618442483429, -3.135828103170122e-17, 9.46825221119247e-17], [-1.911309221241714, 3.3104846801655543, 1.6629380399962844e-16], [4.741310124778122e-16, 1.817646471107291e-15, 28.090393995861813]]) forces = [[ 1.55568959e-25 5.96395008e-25 9.21684773e-09] [ 1.55568959e-25 5.96395008e-25 9.21684773e-09] [ 1.55568959e-25 5.96395008e-25 9.21684773e-09] [-1.27678693e-25 -4.89475413e-25 -7.56447927e-09] [-1.27678693e-25 -4.89475413e-25 -7.56447927e-09] [-1.27679029e-25 -4.89475123e-25 -7.56447927e-09] [-1.24606237e-26 -4.77695154e-26 -7.38242848e-10] [-1.24606237e-26 -4.77695154e-26 -7.38242848e-10] [-1.24606237e-26 -4.77695154e-26 -7.38242848e-10] [-1.44466890e-26 -5.53865191e-26 -8.55949089e-10] [-1.44466890e-26 -5.53865191e-26 -8.55949089e-10] [-1.44466890e-26 -5.53865191e-26 -8.55949089e-10] [-3.66501575e-26 -1.40503421e-25 -2.17137740e-09] [-3.66501575e-26 -1.40503421e-25 -2.17137740e-09] [-3.66501575e-26 -1.40503421e-25 -2.17137740e-09] [ 3.56682105e-26 1.36738992e-25 2.11320091e-09] [ 3.56682105e-26 1.36738992e-25 2.11320091e-09] [ 3.56682105e-26 1.36738992e-25 2.11320091e-09]] stress = [-1.12341462e-11 -1.12341462e-11 -3.28373176e-12 2.05311406e-27 -1.65903110e-27 7.13755194e-27] energy per atom = -3.0800041305458605 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0