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 15:30:06 -61.557593 0.2211 BFGS: 1 15:30:06 -61.559667 0.2157 BFGS: 2 15:30:06 -61.584512 0.1319 BFGS: 3 15:30:06 -61.596624 0.0885 BFGS: 4 15:30:06 -61.598923 0.0846 BFGS: 5 15:30:06 -61.599370 0.0671 BFGS: 6 15:30:06 -61.599808 0.0322 BFGS: 7 15:30:06 -61.599943 0.0355 BFGS: 8 15:30:06 -61.600010 0.0270 BFGS: 9 15:30:06 -61.600043 0.0133 BFGS: 10 15:30:06 -61.600058 0.0056 BFGS: 11 15:30:06 -61.600061 0.0040 BFGS: 12 15:30:06 -61.600062 0.0029 BFGS: 13 15:30:06 -61.600063 0.0027 BFGS: 14 15:30:06 -61.600064 0.0024 BFGS: 15 15:30:06 -61.600065 0.0024 BFGS: 16 15:30:06 -61.600066 0.0022 BFGS: 17 15:30:06 -61.600067 0.0023 BFGS: 18 15:30:06 -61.600067 0.0025 BFGS: 19 15:30:06 -61.600069 0.0038 BFGS: 20 15:30:06 -61.600071 0.0046 BFGS: 21 15:30:06 -61.600074 0.0047 BFGS: 22 15:30:06 -61.600077 0.0040 BFGS: 23 15:30:06 -61.600078 0.0039 BFGS: 24 15:30:06 -61.600079 0.0035 BFGS: 25 15:30:06 -61.600080 0.0023 BFGS: 26 15:30:06 -61.600081 0.0024 BFGS: 27 15:30:06 -61.600082 0.0025 BFGS: 28 15:30:07 -61.600082 0.0018 BFGS: 29 15:30:07 -61.600082 0.0008 BFGS: 30 15:30:07 -61.600083 0.0004 BFGS: 31 15:30:07 -61.600083 0.0003 BFGS: 32 15:30:07 -61.600083 0.0002 BFGS: 33 15:30:07 -61.600083 0.0003 BFGS: 34 15:30:07 -61.600083 0.0003 BFGS: 35 15:30:07 -61.600083 0.0003 BFGS: 36 15:30:07 -61.600083 0.0001 BFGS: 37 15:30:07 -61.600083 0.0001 BFGS: 38 15:30:07 -61.600083 0.0001 BFGS: 39 15:30:07 -61.600083 0.0001 BFGS: 40 15:30:07 -61.600083 0.0001 BFGS: 41 15:30:07 -61.600083 0.0001 BFGS: 42 15:30:07 -61.600083 0.0002 BFGS: 43 15:30:07 -61.600083 0.0001 BFGS: 44 15:30:07 -61.600083 0.0001 BFGS: 45 15:30:07 -61.600083 0.0000 BFGS: 46 15:30:07 -61.600083 0.0000 BFGS: 47 15:30:07 -61.600083 0.0000 BFGS: 48 15:30:07 -61.600083 0.0000 BFGS: 49 15:30:07 -61.600083 0.0000 BFGS: 50 15:30:07 -61.600083 0.0000 BFGS: 51 15:30:07 -61.600083 0.0000 BFGS: 52 15:30:07 -61.600083 0.0000 BFGS: 53 15:30:07 -61.600083 0.0000 BFGS: 54 15:30:07 -61.600083 0.0000 BFGS: 55 15:30:07 -61.600083 0.0000 BFGS: 56 15:30:07 -61.600083 0.0000 BFGS: 57 15:30:07 -61.600083 0.0000 BFGS: 58 15:30:07 -61.600083 0.0000 BFGS: 59 15:30:07 -61.600083 0.0000 BFGS: 60 15:30:07 -61.600083 0.0000 BFGS: 61 15:30:07 -61.600083 0.0000 BFGS: 62 15:30:07 -61.600083 0.0000 BFGS: 63 15:30:07 -61.600083 0.0000 BFGS: 64 15:30:07 -61.600083 0.0000 BFGS: 65 15:30:07 -61.600083 0.0000 BFGS: 66 15:30:07 -61.600083 0.0000 BFGS: 67 15:30:08 -61.600083 0.0000 BFGS: 68 15:30:08 -61.600083 0.0000 BFGS: 69 15:30:08 -61.600083 0.0000 BFGS: 70 15:30:08 -61.600083 0.0000 BFGS: 71 15:30:08 -61.600083 0.0000 BFGS: 72 15:30:08 -61.600083 0.0000 BFGS: 73 15:30:08 -61.600083 0.0000 BFGS: 74 15:30:08 -61.600083 0.0000 BFGS: 75 15:30:08 -61.600083 0.0000 BFGS: 76 15:30:08 -61.600083 0.0000 BFGS: 77 15:30:08 -61.600083 0.0000 BFGS: 78 15:30:08 -61.600083 0.0000 BFGS: 79 15:30:08 -61.600083 0.0000 BFGS: 80 15:30:08 -61.600083 0.0000 BFGS: 81 15:30:08 -61.600083 0.0000 BFGS: 82 15:30:08 -61.600083 0.0000 BFGS: 83 15:30:08 -61.600083 0.0000 BFGS: 84 15:30:08 -61.600083 0.0000 BFGS: 85 15:30:08 -61.600083 0.0000 BFGS: 86 15:30:08 -61.600083 0.0000 BFGS: 87 15:30:08 -61.600083 0.0000 BFGS: 88 15:30:08 -61.600083 0.0000 BFGS: 89 15:30:08 -61.600083 0.0000 BFGS: 90 15:30:08 -61.600083 0.0000 BFGS: 91 15:30:08 -61.600083 0.0000 BFGS: 92 15:30:08 -61.600083 0.0000 BFGS: 93 15:30:08 -61.600083 0.0000 BFGS: 94 15:30:08 -61.600083 0.0000 Minimization converged after 94 steps. Maximum force component: 9.680876004699092e-09 eV/Angstrom Maximum stress component: 8.075608663788252e-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 = [[0.00000000e+00 1.56732580e-38 1.75000001e-01] [4.95278875e-37 0.00000000e+00 4.75000001e-01] [1.37533030e-36 0.00000000e+00 9.75000002e-01] [1.22582355e-36 0.00000000e+00 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] [3.40534091e-37 0.00000000e+00 9.00000002e-01] [1.38983936e-37 0.00000000e+00 7.00000001e-01] [0.00000000e+00 3.17320338e-37 4.00000001e-01] [0.00000000e+00 1.25768814e-36 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 1.43581708e-09] [6.66666667e-01 3.33333333e-01 3.00000001e-01] [6.66666667e-01 3.33333333e-01 6.00000002e-01]] cellpar = Cell([[3.822618442494743, 6.035042040297828e-18, -1.906771741037802e-39], [-1.9113092212473715, 3.310484680175357, -2.8334187290892747e-39], [-1.557582890898547e-38, 1.2786898308635225e-37, 31.211548884759992]]) forces = [[ 1.19529605e-48 -9.81272270e-48 -2.39518816e-09] [-1.70535201e-48 1.40000014e-47 3.41726131e-09] [ 2.77519988e-48 -2.27828637e-47 -5.56107076e-09] [-4.79014758e-48 3.93244753e-47 9.59871389e-09] [ 3.13521782e-48 -2.57384128e-47 -6.28249096e-09] [ 3.75985123e-48 -3.08663093e-47 -7.53415957e-09] [ 3.19502239e-48 -2.62293755e-47 -6.40233006e-09] [ 8.84057931e-49 -7.25762907e-48 -1.77151518e-09] [-2.32202048e-48 1.90625102e-47 4.65296943e-09] [-4.83114981e-48 3.96610811e-47 9.68087600e-09] [ 3.69740025e-48 -3.03536212e-47 -7.40901749e-09] [-3.66249257e-48 3.00670483e-47 7.33906790e-09] [-3.12585054e-48 2.56615126e-47 6.26372037e-09] [-1.52196971e-48 1.24945337e-47 3.04979159e-09] [ 3.36137459e-48 -2.75950354e-47 -6.73567409e-09] [ 1.24616594e-48 -1.02303366e-47 -2.49712356e-09] [-1.22327964e-49 1.00424526e-48 2.45126294e-10] [-3.05996027e-48 2.51205897e-47 6.13168647e-09] [-2.79947937e-49 2.29821849e-48 5.60972310e-10] [ 2.17163272e-48 -1.78279095e-47 -4.35161565e-09]] stress = [-1.54667634e-12 -1.54667634e-12 8.07560866e-12 7.21109409e-47 2.49778240e-47 -4.18501942e-28] energy per atom = -3.0800041305458783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0