element(s): ['Te'] AFLOW prototype label: A_oC2_65_a Parameter names: ['a', 'b/a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.027', '2.7281797', '0.99362405'] model name: SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te'] representative atom coordinates = [[0 0 0]] spacegroup = 65 cell = [[3.027, 0, 0], [0, 8.2582, 0], [0, 0, 3.0077]] ========================================= Step Time Energy fmax BFGS: 0 06:25:28 -3.046651 0.964056 BFGS: 1 06:25:28 -3.066132 0.742684 BFGS: 2 06:25:28 -3.093789 0.025938 BFGS: 3 06:25:29 -3.093804 0.011234 BFGS: 4 06:25:29 -3.093807 0.008482 BFGS: 5 06:25:29 -3.093812 0.003315 BFGS: 6 06:25:29 -3.093812 0.000697 BFGS: 7 06:25:29 -3.093812 0.000067 BFGS: 8 06:25:29 -3.093812 0.000003 BFGS: 9 06:25:30 -3.093812 0.000001 BFGS: 10 06:25:30 -3.093812 0.000001 BFGS: 11 06:25:30 -3.093812 0.000001 BFGS: 12 06:25:30 -3.093812 0.000001 BFGS: 13 06:25:30 -3.093812 0.000001 BFGS: 14 06:25:30 -3.093812 0.000001 BFGS: 15 06:25:31 -3.093812 0.000001 BFGS: 16 06:25:31 -3.093812 0.000001 BFGS: 17 06:25:31 -3.093812 0.000001 BFGS: 18 06:25:31 -3.093812 0.000001 BFGS: 19 06:25:31 -3.093812 0.000001 BFGS: 20 06:25:32 -3.093812 0.000001 BFGS: 21 06:25:32 -3.093812 0.000001 BFGS: 22 06:25:32 -3.093812 0.000001 BFGS: 23 06:25:32 -3.093812 0.000001 BFGS: 24 06:25:32 -3.093812 0.000001 BFGS: 25 06:25:32 -3.093812 0.000001 BFGS: 26 06:25:32 -3.093812 0.000001 BFGS: 27 06:25:32 -3.093812 0.000001 BFGS: 28 06:25:33 -3.093812 0.000001 BFGS: 29 06:25:33 -3.093812 0.000001 BFGS: 30 06:25:33 -3.093812 0.000001 BFGS: 31 06:25:33 -3.093812 0.000001 BFGS: 32 06:25:33 -3.093812 0.000001 BFGS: 33 06:25:33 -3.093812 0.000001 BFGS: 34 06:25:33 -3.093812 0.000001 BFGS: 35 06:25:33 -3.093812 0.000001 BFGS: 36 06:25:34 -3.093812 0.000001 BFGS: 37 06:25:34 -3.093812 0.000001 BFGS: 38 06:25:34 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0.000001 BFGS: 9962 06:42:34 -3.093812 0.000001 BFGS: 9963 06:42:34 -3.093812 0.000001 BFGS: 9964 06:42:34 -3.093812 0.000001 BFGS: 9965 06:42:34 -3.093812 0.000001 BFGS: 9966 06:42:34 -3.093812 0.000001 BFGS: 9967 06:42:34 -3.093812 0.000001 BFGS: 9968 06:42:34 -3.093812 0.000001 BFGS: 9969 06:42:34 -3.093812 0.000001 BFGS: 9970 06:42:34 -3.093812 0.000001 BFGS: 9971 06:42:34 -3.093812 0.000001 BFGS: 9972 06:42:34 -3.093812 0.000001 BFGS: 9973 06:42:34 -3.093812 0.000001 BFGS: 9974 06:42:34 -3.093812 0.000001 BFGS: 9975 06:42:34 -3.093812 0.000001 BFGS: 9976 06:42:34 -3.093812 0.000001 BFGS: 9977 06:42:34 -3.093812 0.000001 BFGS: 9978 06:42:35 -3.093812 0.000001 BFGS: 9979 06:42:35 -3.093812 0.000001 BFGS: 9980 06:42:35 -3.093812 0.000001 BFGS: 9981 06:42:35 -3.093812 0.000001 BFGS: 9982 06:42:35 -3.093812 0.000001 BFGS: 9983 06:42:35 -3.093812 0.000001 BFGS: 9984 06:42:35 -3.093812 0.000001 BFGS: 9985 06:42:35 -3.093812 0.000001 BFGS: 9986 06:42:35 -3.093812 0.000001 BFGS: 9987 06:42:35 -3.093812 0.000001 BFGS: 9988 06:42:35 -3.093812 0.000001 BFGS: 9989 06:42:35 -3.093812 0.000001 BFGS: 9990 06:42:35 -3.093812 0.000001 BFGS: 9991 06:42:35 -3.093812 0.000001 BFGS: 9992 06:42:35 -3.093812 0.000001 BFGS: 9993 06:42:36 -3.093812 0.000001 BFGS: 9994 06:42:36 -3.093812 0.000001 BFGS: 9995 06:42:36 -3.093812 0.000001 BFGS: 9996 06:42:36 -3.093812 0.000001 BFGS: 9997 06:42:36 -3.093812 0.000001 BFGS: 9998 06:42:36 -3.093812 0.000001 BFGS: 9999 06:42:36 -3.093812 0.000001 BFGS: 10000 06:42:36 -3.093812 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.771683355433855e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te'] basis = [[0. 0. 0. ] [0.5 0.5 0. ]] cellpar = Cell([[3.0976194179415963, -6.212204200492156e-36, 0.0], [3.157149533788269e-35, 8.25756097783708, 0.0], [0.0, 0.0, 3.097619426683646]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.28186666e-09 2.77168336e-08 -6.90496960e-10 0.00000000e+00 0.00000000e+00 6.02352380e-35] energy per atom = -1.5469059618750873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0