element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP4_186_b_b Parameter names: ['a', 'c/a', 'z1', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3308', '1.6442459', '0.87467779', '0.50032221'] model name: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 3.7467779e-01] [3.3333333e-01 6.6666667e-01 3.2221000e-04]] spacegroup = 186 cell = [[4.3308, 0, 0], [-2.1654, 3.7505828187096, 0], [0, 0, 7.1209]] ========================================= Step Time Energy fmax BFGS: 0 12:46:05 -9.669191 0.511475 BFGS: 1 12:46:05 -9.678060 0.470235 BFGS: 2 12:46:05 -9.717587 0.144264 BFGS: 3 12:46:05 -9.721485 0.043949 BFGS: 4 12:46:06 -9.721697 0.030616 BFGS: 5 12:46:06 -9.721757 0.018724 BFGS: 6 12:46:06 -9.721803 0.017890 BFGS: 7 12:46:06 -9.721811 0.016367 BFGS: 8 12:46:06 -9.721831 0.012040 BFGS: 9 12:46:06 -9.721861 0.012530 BFGS: 10 12:46:07 -9.721882 0.008053 BFGS: 11 12:46:07 -9.721891 0.002192 BFGS: 12 12:46:07 -9.721892 0.000380 BFGS: 13 12:46:07 -9.721892 0.000029 BFGS: 14 12:46:07 -9.721892 0.000002 BFGS: 15 12:46:08 -9.721892 0.000000 BFGS: 16 12:46:08 -9.721892 0.000000 Minimization converged after 16 steps. Maximum force component: 2.4192365125075277e-09 eV/Angstrom Maximum stress component: 1.2795969486977804e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 3.74861628e-01] [6.66666663e-01 3.33333337e-01 8.74861628e-01] [3.33333330e-01 6.66666670e-01 1.38371924e-04] [6.66666663e-01 3.33333337e-01 5.00138372e-01]] cellpar = Cell([[4.261856682105753, 3.865421000019128e-18, 6.672115516683846e-37], [-2.1309283410528765, 3.690876153992041, -4.164101514687135e-37], [1.8911813534693225e-36, 1.7301913513049104e-36, 6.970158279519489]]) forces = [[ 9.63076389e-32 -4.54935610e-32 -2.41923651e-09] [-1.57594318e-31 1.06151642e-31 -2.41923651e-09] [ 7.00419192e-32 -9.09871220e-32 2.41923591e-09] [-1.05062879e-31 6.06580813e-32 2.41923591e-09]] stress = [ 1.82314502e-11 1.82314502e-11 1.27959695e-10 -3.19416309e-34 5.53245277e-34 -2.95944534e-27] energy per atom = -2.4304730178424707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0