element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP20_156_4a3b3c_4a3b3c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7958', '8.1730334', '0.17497132', '0.47497496', '0.97491508', '0.77492159', '0.90001009', '0.69999901', '0.40001944', '0.10003855', '0.87504658', '0.57498213', '0.27497653', '0.20001341', '0.50002092', '0.80003476', '0.6749811', '0.37498109', '0.075042804', '2.3285454e-05', '0.30002279', '0.60002459'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 1.7497132e-01] [0.0000000e+00 0.0000000e+00 4.7497496e-01] [0.0000000e+00 0.0000000e+00 9.7491508e-01] [0.0000000e+00 0.0000000e+00 7.7492159e-01] [3.3333333e-01 6.6666667e-01 8.7504658e-01] [3.3333333e-01 6.6666667e-01 5.7498213e-01] [3.3333333e-01 6.6666667e-01 2.7497653e-01] [6.6666667e-01 3.3333333e-01 6.7498110e-01] [6.6666667e-01 3.3333333e-01 3.7498109e-01] [6.6666667e-01 3.3333333e-01 7.5042804e-02] [0.0000000e+00 0.0000000e+00 9.0001009e-01] [0.0000000e+00 0.0000000e+00 6.9999901e-01] [0.0000000e+00 0.0000000e+00 4.0001944e-01] [0.0000000e+00 0.0000000e+00 1.0003855e-01] [3.3333333e-01 6.6666667e-01 2.0001341e-01] [3.3333333e-01 6.6666667e-01 5.0002092e-01] [3.3333333e-01 6.6666667e-01 8.0003476e-01] [6.6666667e-01 3.3333333e-01 2.3285454e-05] [6.6666667e-01 3.3333333e-01 3.0002279e-01] [6.6666667e-01 3.3333333e-01 6.0002459e-01]] spacegroup = 156 cell = [[3.7958, 0, 0], [-1.8979, 3.287259227685, 0], [0, 0, 31.0232]] ========================================= Step Time Energy fmax BFGS: 0 11:42:59 -61.557593 0.221051 BFGS: 1 11:42:59 -61.559667 0.215659 BFGS: 2 11:42:59 -61.584512 0.131873 BFGS: 3 11:42:59 -61.596624 0.088488 BFGS: 4 11:42:59 -61.598923 0.084614 BFGS: 5 11:42:59 -61.599370 0.067089 BFGS: 6 11:42:59 -61.599808 0.032195 BFGS: 7 11:42:59 -61.599943 0.035493 BFGS: 8 11:42:59 -61.600010 0.026978 BFGS: 9 11:42:59 -61.600043 0.013348 BFGS: 10 11:42:59 -61.600058 0.005564 BFGS: 11 11:42:59 -61.600061 0.004005 BFGS: 12 11:42:59 -61.600062 0.002935 BFGS: 13 11:42:59 -61.600063 0.002728 BFGS: 14 11:42:59 -61.600064 0.002438 BFGS: 15 11:42:59 -61.600065 0.002411 BFGS: 16 11:42:59 -61.600066 0.002193 BFGS: 17 11:42:59 -61.600067 0.002308 BFGS: 18 11:42:59 -61.600067 0.002472 BFGS: 19 11:42:59 -61.600069 0.003767 BFGS: 20 11:42:59 -61.600071 0.004630 BFGS: 21 11:42:59 -61.600074 0.004744 BFGS: 22 11:42:59 -61.600077 0.004039 BFGS: 23 11:42:59 -61.600078 0.003853 BFGS: 24 11:42:59 -61.600079 0.003474 BFGS: 25 11:42:59 -61.600080 0.002272 BFGS: 26 11:42:59 -61.600081 0.002396 BFGS: 27 11:42:59 -61.600082 0.002509 BFGS: 28 11:42:59 -61.600082 0.001773 BFGS: 29 11:42:59 -61.600082 0.000810 BFGS: 30 11:42:59 -61.600083 0.000387 BFGS: 31 11:42:59 -61.600083 0.000281 BFGS: 32 11:42:59 -61.600083 0.000238 BFGS: 33 11:42:59 -61.600083 0.000255 BFGS: 34 11:42:59 -61.600083 0.000285 BFGS: 35 11:42:59 -61.600083 0.000287 BFGS: 36 11:42:59 -61.600083 0.000145 BFGS: 37 11:42:59 -61.600083 0.000085 BFGS: 38 11:42:59 -61.600083 0.000060 BFGS: 39 11:42:59 -61.600083 0.000057 BFGS: 40 11:42:59 -61.600083 0.000094 BFGS: 41 11:42:59 -61.600083 0.000133 BFGS: 42 11:42:59 -61.600083 0.000156 BFGS: 43 11:42:59 -61.600083 0.000127 BFGS: 44 11:42:59 -61.600083 0.000066 BFGS: 45 11:42:59 -61.600083 0.000020 BFGS: 46 11:42:59 -61.600083 0.000009 BFGS: 47 11:43:00 -61.600083 0.000005 BFGS: 48 11:43:00 -61.600083 0.000004 BFGS: 49 11:43:00 -61.600083 0.000004 BFGS: 50 11:43:00 -61.600083 0.000002 BFGS: 51 11:43:00 -61.600083 0.000001 BFGS: 52 11:43:00 -61.600083 0.000000 BFGS: 53 11:43:00 -61.600083 0.000000 BFGS: 54 11:43:00 -61.600083 0.000000 BFGS: 55 11:43:00 -61.600083 0.000000 BFGS: 56 11:43:00 -61.600083 0.000000 BFGS: 57 11:43:00 -61.600083 0.000000 BFGS: 58 11:43:00 -61.600083 0.000000 BFGS: 59 11:43:00 -61.600083 0.000000 BFGS: 60 11:43:00 -61.600083 0.000000 BFGS: 61 11:43:00 -61.600083 0.000000 BFGS: 62 11:43:00 -61.600083 0.000000 BFGS: 63 11:43:00 -61.600083 0.000000 BFGS: 64 11:43:00 -61.600083 0.000000 BFGS: 65 11:43:00 -61.600083 0.000000 BFGS: 66 11:43:00 -61.600083 0.000000 BFGS: 67 11:43:00 -61.600083 0.000000 BFGS: 68 11:43:00 -61.600083 0.000000 BFGS: 69 11:43:00 -61.600083 0.000000 BFGS: 70 11:43:00 -61.600083 0.000000 BFGS: 71 11:43:00 -61.600083 0.000000 BFGS: 72 11:43:00 -61.600083 0.000000 BFGS: 73 11:43:00 -61.600083 0.000000 BFGS: 74 11:43:00 -61.600083 0.000000 BFGS: 75 11:43:00 -61.600083 0.000000 BFGS: 76 11:43:00 -61.600083 0.000000 BFGS: 77 11:43:00 -61.600083 0.000000 BFGS: 78 11:43:00 -61.600083 0.000000 BFGS: 79 11:43:00 -61.600083 0.000000 BFGS: 80 11:43:00 -61.600083 0.000000 BFGS: 81 11:43:00 -61.600083 0.000000 BFGS: 82 11:43:00 -61.600083 0.000000 BFGS: 83 11:43:00 -61.600083 0.000000 BFGS: 84 11:43:00 -61.600083 0.000000 BFGS: 85 11:43:00 -61.600083 0.000000 BFGS: 86 11:43:00 -61.600083 0.000000 BFGS: 87 11:43:00 -61.600083 0.000000 BFGS: 88 11:43:00 -61.600083 0.000000 BFGS: 89 11:43:00 -61.600083 0.000000 BFGS: 90 11:43:00 -61.600083 0.000000 BFGS: 91 11:43:00 -61.600083 0.000000 BFGS: 92 11:43:00 -61.600083 0.000000 BFGS: 93 11:43:00 -61.600083 0.000000 BFGS: 94 11:43:00 -61.600083 0.000000 Minimization converged after 94 steps. Maximum force component: 9.680844220298854e-09 eV/Angstrom Maximum stress component: 8.075466433237357e-12 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 = [[8.07147915e-43 0.00000000e+00 1.75000001e-01] [0.00000000e+00 5.95975636e-36 4.75000001e-01] [0.00000000e+00 0.00000000e+00 9.75000002e-01] [0.00000000e+00 1.56928496e-36 7.75000001e-01] [3.33333333e-01 6.66666667e-01 8.75000002e-01] [3.33333333e-01 6.66666667e-01 5.75000002e-01] [3.33333333e-01 6.66666667e-01 2.75000002e-01] [6.66666667e-01 3.33333333e-01 6.75000001e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 7.50000014e-02] [7.85722697e-37 0.00000000e+00 9.00000002e-01] [2.65496419e-37 0.00000000e+00 7.00000001e-01] [0.00000000e+00 3.28122129e-37 4.00000001e-01] [0.00000000e+00 4.97078277e-37 1.00000001e-01] [3.33333333e-01 6.66666667e-01 2.00000002e-01] [3.33333333e-01 6.66666667e-01 5.00000001e-01] [3.33333333e-01 6.66666667e-01 8.00000001e-01] [6.66666667e-01 3.33333333e-01 1.43581177e-09] [6.66666667e-01 3.33333333e-01 3.00000001e-01] [6.66666667e-01 3.33333333e-01 6.00000002e-01]] cellpar = Cell([[3.82261844249475, 5.202227138278042e-18, 1.2591157411579933e-40], [-1.911309221247375, 3.3104846801753496, 1.0422097345837665e-39], [1.0285064010705651e-39, -1.630601062550107e-38, 31.21154888475998]]) forces = [[-7.89276605e-50 1.25132451e-48 -2.39517667e-09] [ 1.12607711e-49 -1.78529033e-48 3.41724764e-09] [-1.00517141e-30 8.70503981e-31 -5.56110059e-09] [ 3.16302330e-49 -5.01467871e-48 9.59866232e-09] [-2.07022621e-49 3.28215076e-48 -6.28240783e-09] [-5.02585707e-31 3.25213578e-48 -7.53415606e-09] [ 2.51292854e-31 3.68679398e-48 -6.40234058e-09] [-7.53878561e-31 8.70503981e-31 -1.77158229e-09] [ 2.51292854e-31 -2.08887718e-48 4.65294737e-09] [ 1.00517141e-30 -8.70503981e-31 9.68084422e-09] [-2.44147879e-49 3.87073712e-48 -7.40902870e-09] [ 2.41844279e-49 -3.83421569e-48 7.33912255e-09] [ 2.06406907e-49 -3.27238918e-48 6.26372307e-09] [ 7.53878561e-31 -8.70503981e-31 3.04977310e-09] [-2.21958996e-49 3.51895305e-48 -6.73567421e-09] [-8.22865319e-50 1.30457629e-48 -2.49710659e-09] [ 8.07722448e-51 -1.28056868e-49 2.45115331e-10] [ 7.53878561e-31 -8.70503981e-31 6.13172042e-09] [ 1.50775712e-30 -1.74100796e-30 5.61016997e-10] [ 1.50775712e-30 -1.74100796e-30 -4.35159980e-09]] stress = [-1.54719954e-12 -1.54719954e-12 8.07546643e-12 -4.75830201e-48 -1.64732528e-48 2.39975912e-28] energy per atom = -3.0800041305458805 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0