element(s): ['Te', 'Zn'] AFLOW prototype label: AB_hP6_181_c_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.307', '2.2723009'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Te', 'Zn'] representative atom coordinates = [[0.5 0. 0. ] [0.5 0. 0.5]] spacegroup = 181 cell = [[4.307, 0, 0], [-2.1535, 3.7299714140996, 0], [0, 0, 9.7868]] ========================================= Step Time Energy fmax BFGS: 0 13:12:21 -18.741157 4.794104 BFGS: 1 13:12:21 -19.366403 4.850166 BFGS: 2 13:12:21 -19.999151 4.890272 BFGS: 3 13:12:21 -20.637819 4.903342 BFGS: 4 13:12:21 -21.277848 4.901500 BFGS: 5 13:12:21 -21.917502 4.852102 BFGS: 6 13:12:21 -22.549711 4.761358 BFGS: 7 13:12:21 -23.168907 4.621778 BFGS: 8 13:12:21 -23.769793 4.425958 BFGS: 9 13:12:21 -24.345801 4.174420 BFGS: 10 13:12:21 -24.886030 3.863585 BFGS: 11 13:12:21 -25.377671 3.414177 BFGS: 12 13:12:21 -25.807005 2.844144 BFGS: 13 13:12:21 -26.157029 2.126773 BFGS: 14 13:12:21 -26.406431 1.300730 BFGS: 15 13:12:21 -26.524605 0.359514 BFGS: 16 13:12:21 -26.530490 0.258704 BFGS: 17 13:12:21 -26.531602 0.258570 BFGS: 18 13:12:21 -26.548400 0.374255 BFGS: 19 13:12:21 -26.590892 0.629006 BFGS: 20 13:12:21 -26.652528 0.828525 BFGS: 21 13:12:21 -26.739122 1.089519 BFGS: 22 13:12:21 -26.847396 1.314448 BFGS: 23 13:12:21 -26.984538 1.584622 BFGS: 24 13:12:21 -27.143184 1.814119 BFGS: 25 13:12:21 -27.333321 2.116187 BFGS: 26 13:12:21 -27.546302 2.332915 BFGS: 27 13:12:21 -27.797325 2.602067 BFGS: 28 13:12:21 -28.078352 2.861849 BFGS: 29 13:12:21 -28.393958 3.127330 BFGS: 30 13:12:21 -28.746632 3.398928 BFGS: 31 13:12:21 -29.139125 3.691303 BFGS: 32 13:12:21 -29.569714 3.962269 BFGS: 33 13:12:21 -30.048357 4.253605 BFGS: 34 13:12:21 -30.572307 4.551333 BFGS: 35 13:12:21 -31.144658 4.843744 BFGS: 36 13:12:21 -31.771090 5.142316 BFGS: 37 13:12:21 -32.456163 5.455193 BFGS: 38 13:12:21 -33.196361 5.760334 BFGS: 39 13:12:22 -34.001052 6.064624 BFGS: 40 13:12:22 -34.865815 6.382831 BFGS: 41 13:12:22 -35.781969 6.682279 BFGS: 42 13:12:22 -36.754475 6.975506 BFGS: 43 13:12:22 -37.772748 7.254223 BFGS: 44 13:12:22 -38.823907 7.489512 BFGS: 45 13:12:22 -39.899054 7.683905 BFGS: 46 13:12:22 -40.978144 7.824259 BFGS: 47 13:12:22 -42.001096 7.829893 BFGS: 48 13:12:22 -42.983965 7.755546 BFGS: 49 13:12:22 -43.900834 7.572244 BFGS: 50 13:12:22 -44.743759 7.296139 BFGS: 51 13:12:22 -45.489740 6.905832 BFGS: 52 13:12:22 -46.204789 6.534115 BFGS: 53 13:12:22 -46.727756 5.899930 BFGS: 54 13:12:22 -47.416311 5.714207 BFGS: 55 13:12:22 -47.770447 4.945928 BFGS: 56 13:12:22 -48.169556 4.436707 BFGS: 57 13:12:22 -48.452099 3.770595 BFGS: 58 13:12:22 -48.692562 3.148879 BFGS: 59 13:12:22 -48.877158 2.516946 BFGS: 60 13:12:22 -49.020112 1.919951 BFGS: 61 13:12:22 -49.117181 1.322447 BFGS: 62 13:12:23 -49.178716 0.761228 BFGS: 63 13:12:23 -49.206026 0.217442 BFGS: 64 13:12:23 -49.208510 0.010052 BFGS: 65 13:12:23 -49.208515 0.005666 BFGS: 66 13:12:23 -49.208515 0.000830 BFGS: 67 13:12:23 -49.208515 0.000027 BFGS: 68 13:12:23 -49.208515 0.000001 BFGS: 69 13:12:23 -49.208515 0.000000 BFGS: 70 13:12:23 -49.208515 0.000000 Minimization converged after 70 steps. Maximum force component: 9.715060089058401e-30 eV/Angstrom Maximum stress component: 3.006755266045367e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[5.00000000e-01 1.32001264e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.00000000e-01 5.00000000e-01 6.66666667e-01] [5.00000000e-01 2.37255092e-32 5.00000000e-01] [1.00000000e+00 5.00000000e-01 8.33333333e-01] [5.00000000e-01 5.00000000e-01 1.66666667e-01]] cellpar = Cell([[2.6955770285699665, 1.0301496684051036e-16, 7.359690442201436e-36], [-1.3477885142849833, 2.334438184599368, 7.24522164382483e-36], [5.956561230946927e-35, 1.620953749066003e-34, 12.315301753148198]]) forces = [[ 2.53830995e-48 3.06924503e-31 1.61917668e-30] [-2.65804417e-31 -1.53462252e-31 6.47670673e-30] [-4.43007361e-32 -1.69301000e-48 -3.23835336e-30] [ 3.54405889e-31 -3.06924503e-31 6.47670673e-30] [-4.43007361e-31 -1.53462252e-31 -9.37351501e-30] [ 2.32578865e-31 -9.59139073e-32 9.71506009e-30]] stress = [ 3.00675527e-11 3.00675527e-11 8.12161533e-12 -2.14369516e-33 -3.71298894e-33 2.35895533e-27] energy per atom = -8.201419185693583 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0