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 10:58:44 -27.519779 5.763943 BFGS: 1 10:58:44 -28.301045 5.893146 BFGS: 2 10:58:44 -29.095785 6.018041 BFGS: 3 10:58:44 -29.904827 6.141257 BFGS: 4 10:58:44 -30.728963 6.255587 BFGS: 5 10:58:44 -31.567900 6.369519 BFGS: 6 10:58:44 -32.421371 6.488861 BFGS: 7 10:58:44 -33.290380 6.582205 BFGS: 8 10:58:44 -34.173574 6.667750 BFGS: 9 10:58:44 -35.071583 6.744160 BFGS: 10 10:58:44 -35.986901 6.841547 BFGS: 11 10:58:44 -36.917353 6.905704 BFGS: 12 10:58:44 -37.862950 6.972164 BFGS: 13 10:58:44 -38.822955 7.026271 BFGS: 14 10:58:44 -39.796022 7.092959 BFGS: 15 10:58:44 -40.743706 7.156640 BFGS: 16 10:58:44 -41.666766 7.232058 BFGS: 17 10:58:44 -42.575447 7.320447 BFGS: 18 10:58:44 -43.481718 7.416215 BFGS: 19 10:58:44 -44.396695 7.557632 BFGS: 20 10:58:44 -45.326420 7.756742 BFGS: 21 10:58:44 -46.273819 7.963387 BFGS: 22 10:58:44 -47.238978 8.145211 BFGS: 23 10:58:44 -48.217654 8.318323 BFGS: 24 10:58:45 -49.206514 8.458513 BFGS: 25 10:58:45 -50.197165 8.567143 BFGS: 26 10:58:45 -51.179666 8.633185 BFGS: 27 10:58:45 -52.139194 8.647198 BFGS: 28 10:58:45 -53.079914 8.619179 BFGS: 29 10:58:45 -53.987968 8.471925 BFGS: 30 10:58:45 -54.858435 8.231790 BFGS: 31 10:58:45 -55.678466 7.902518 BFGS: 32 10:58:45 -56.436971 7.465967 BFGS: 33 10:58:45 -57.118477 6.940642 BFGS: 34 10:58:45 -57.716592 6.315703 BFGS: 35 10:58:45 -58.226032 5.609552 BFGS: 36 10:58:45 -58.648495 4.818787 BFGS: 37 10:58:45 -58.979630 3.977091 BFGS: 38 10:58:45 -59.228893 3.112097 BFGS: 39 10:58:45 -59.404912 2.223028 BFGS: 40 10:58:45 -59.524266 1.368271 BFGS: 41 10:58:45 -59.603761 1.271478 BFGS: 42 10:58:45 -59.664468 1.678602 BFGS: 43 10:58:45 -59.720452 1.799327 BFGS: 44 10:58:45 -59.783961 1.301017 BFGS: 45 10:58:45 -59.835267 0.836574 BFGS: 46 10:58:45 -59.854326 0.247369 BFGS: 47 10:58:45 -59.856829 0.096056 BFGS: 48 10:58:45 -59.857202 0.024538 BFGS: 49 10:58:45 -59.857218 0.013692 BFGS: 50 10:58:45 -59.857225 0.000483 BFGS: 51 10:58:45 -59.857225 0.000021 BFGS: 52 10:58:45 -59.857225 0.000000 BFGS: 53 10:58:45 -59.857225 0.000000 BFGS: 54 10:58:45 -59.857225 0.000000 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