element(s): ['Te', 'Zn'] AFLOW prototype label: AB_oC8_63_c_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.547', '1.1929151', '0.96641428', '0.77585229', '0.36738694'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0. 0.77585229 0.25 ] [0. 0.36738694 0.25 ]] spacegroup = 63 cell = [[5.547, 0, 0], [0, 6.6171, 0], [0, 0, 5.3607]] ========================================= Step Time Energy fmax BFGS: 0 16:18:51 -27.519779 5.7639 BFGS: 1 16:18:51 -28.301045 5.8931 BFGS: 2 16:18:51 -29.095785 6.0180 BFGS: 3 16:18:51 -29.904827 6.1413 BFGS: 4 16:18:51 -30.728963 6.2556 BFGS: 5 16:18:51 -31.567900 6.3695 BFGS: 6 16:18:51 -32.421371 6.4889 BFGS: 7 16:18:51 -33.290380 6.5822 BFGS: 8 16:18:51 -34.173574 6.6678 BFGS: 9 16:18:51 -35.071583 6.7442 BFGS: 10 16:18:51 -35.986901 6.8415 BFGS: 11 16:18:51 -36.917353 6.9057 BFGS: 12 16:18:51 -37.862950 6.9722 BFGS: 13 16:18:51 -38.822955 7.0263 BFGS: 14 16:18:51 -39.796022 7.0930 BFGS: 15 16:18:51 -40.743706 7.1566 BFGS: 16 16:18:51 -41.666766 7.2321 BFGS: 17 16:18:51 -42.575447 7.3204 BFGS: 18 16:18:51 -43.481718 7.4162 BFGS: 19 16:18:51 -44.396695 7.5576 BFGS: 20 16:18:51 -45.326420 7.7567 BFGS: 21 16:18:51 -46.273819 7.9634 BFGS: 22 16:18:51 -47.238978 8.1452 BFGS: 23 16:18:51 -48.217654 8.3183 BFGS: 24 16:18:52 -49.206514 8.4585 BFGS: 25 16:18:52 -50.197165 8.5671 BFGS: 26 16:18:52 -51.179666 8.6332 BFGS: 27 16:18:52 -52.139194 8.6472 BFGS: 28 16:18:52 -53.079914 8.6192 BFGS: 29 16:18:52 -53.987968 8.4719 BFGS: 30 16:18:52 -54.858435 8.2318 BFGS: 31 16:18:52 -55.678466 7.9025 BFGS: 32 16:18:52 -56.436971 7.4660 BFGS: 33 16:18:52 -57.118477 6.9406 BFGS: 34 16:18:52 -57.716592 6.3157 BFGS: 35 16:18:52 -58.226032 5.6096 BFGS: 36 16:18:52 -58.648495 4.8188 BFGS: 37 16:18:52 -58.979630 3.9771 BFGS: 38 16:18:52 -59.228893 3.1121 BFGS: 39 16:18:52 -59.404912 2.2230 BFGS: 40 16:18:52 -59.524266 1.3683 BFGS: 41 16:18:52 -59.603761 1.2715 BFGS: 42 16:18:52 -59.664468 1.6786 BFGS: 43 16:18:52 -59.720452 1.7993 BFGS: 44 16:18:52 -59.783961 1.3010 BFGS: 45 16:18:52 -59.835267 0.8366 BFGS: 46 16:18:52 -59.854326 0.2474 BFGS: 47 16:18:52 -59.856829 0.0961 BFGS: 48 16:18:52 -59.857202 0.0245 BFGS: 49 16:18:52 -59.857218 0.0137 BFGS: 50 16:18:52 -59.857225 0.0005 BFGS: 51 16:18:52 -59.857225 0.0000 BFGS: 52 16:18:52 -59.857225 0.0000 BFGS: 53 16:18:52 -59.857225 0.0000 BFGS: 54 16:18:52 -59.857225 0.0000 Minimization converged after 54 steps. Maximum force component: 5.225918544959872e-10 eV/Angstrom Maximum stress component: 3.0950895327853624e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[9.02779661e-36 8.44319770e-01 2.50000000e-01] [1.67912021e-35 1.55680230e-01 7.50000000e-01] [5.00000000e-01 3.44319770e-01 2.50000000e-01] [5.00000000e-01 6.55680230e-01 7.50000000e-01] [9.34518009e-37 3.56647896e-01 2.50000000e-01] [0.00000000e+00 6.43352104e-01 7.50000000e-01] [5.00000000e-01 8.56647896e-01 2.50000000e-01] [5.00000000e-01 1.43352104e-01 7.50000000e-01]] cellpar = Cell([[4.7521320766357205, -3.762754485125658e-38, 0.0], [2.0162108945046123e-35, 4.888036004829576, 0.0], [0.0, 0.0, 4.434237997180845]]) forces = [[-2.15558026e-45 -5.22591854e-10 2.18624813e-31] [ 2.15558026e-45 5.22591854e-10 -2.18624813e-31] [-2.15558026e-45 -5.22591854e-10 0.00000000e+00] [ 2.15558026e-45 5.22591854e-10 0.00000000e+00] [ 1.52939890e-45 3.70782486e-10 1.09312406e-31] [-1.52939890e-45 -3.70782486e-10 -1.09312406e-31] [ 1.52939890e-45 3.70782486e-10 -1.09312406e-31] [-1.52939890e-45 -3.70782486e-10 1.09312406e-31]] stress = [-3.09508953e-11 -9.64831673e-12 -2.86067614e-11 0.00000000e+00 0.00000000e+00 8.55597721e-47] energy per atom = -7.482153145730951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0