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 15:55:58 -18.741157 4.7941 BFGS: 1 15:55:58 -19.366403 4.8502 BFGS: 2 15:55:58 -19.999151 4.8903 BFGS: 3 15:55:58 -20.637819 4.9033 BFGS: 4 15:55:58 -21.277848 4.9015 BFGS: 5 15:55:58 -21.917502 4.8521 BFGS: 6 15:55:58 -22.549711 4.7614 BFGS: 7 15:55:58 -23.168907 4.6218 BFGS: 8 15:55:58 -23.769793 4.4260 BFGS: 9 15:55:59 -24.345801 4.1744 BFGS: 10 15:55:59 -24.886030 3.8636 BFGS: 11 15:55:59 -25.377671 3.4142 BFGS: 12 15:55:59 -25.807005 2.8441 BFGS: 13 15:55:59 -26.157029 2.1268 BFGS: 14 15:55:59 -26.406431 1.3007 BFGS: 15 15:55:59 -26.524605 0.3595 BFGS: 16 15:55:59 -26.530490 0.2587 BFGS: 17 15:55:59 -26.531602 0.2586 BFGS: 18 15:55:59 -26.548400 0.3743 BFGS: 19 15:55:59 -26.590892 0.6290 BFGS: 20 15:55:59 -26.652528 0.8285 BFGS: 21 15:55:59 -26.739122 1.0895 BFGS: 22 15:55:59 -26.847396 1.3144 BFGS: 23 15:55:59 -26.984538 1.5846 BFGS: 24 15:55:59 -27.143184 1.8141 BFGS: 25 15:55:59 -27.333321 2.1162 BFGS: 26 15:55:59 -27.546302 2.3329 BFGS: 27 15:55:59 -27.797325 2.6021 BFGS: 28 15:55:59 -28.078352 2.8618 BFGS: 29 15:55:59 -28.393958 3.1273 BFGS: 30 15:55:59 -28.746632 3.3989 BFGS: 31 15:55:59 -29.139125 3.6913 BFGS: 32 15:55:59 -29.569714 3.9623 BFGS: 33 15:55:59 -30.048357 4.2536 BFGS: 34 15:55:59 -30.572307 4.5513 BFGS: 35 15:55:59 -31.144658 4.8437 BFGS: 36 15:55:59 -31.771090 5.1423 BFGS: 37 15:55:59 -32.456163 5.4552 BFGS: 38 15:55:59 -33.196361 5.7603 BFGS: 39 15:55:59 -34.001052 6.0646 BFGS: 40 15:55:59 -34.865815 6.3828 BFGS: 41 15:55:59 -35.781969 6.6823 BFGS: 42 15:55:59 -36.754475 6.9755 BFGS: 43 15:55:59 -37.772748 7.2542 BFGS: 44 15:55:59 -38.823907 7.4895 BFGS: 45 15:55:59 -39.899054 7.6839 BFGS: 46 15:55:59 -40.978144 7.8243 BFGS: 47 15:56:00 -42.001096 7.8299 BFGS: 48 15:56:00 -42.983965 7.7555 BFGS: 49 15:56:00 -43.900834 7.5722 BFGS: 50 15:56:00 -44.743759 7.2961 BFGS: 51 15:56:00 -45.489740 6.9058 BFGS: 52 15:56:00 -46.204789 6.5341 BFGS: 53 15:56:00 -46.727756 5.8999 BFGS: 54 15:56:00 -47.416311 5.7142 BFGS: 55 15:56:00 -47.770447 4.9459 BFGS: 56 15:56:00 -48.169556 4.4367 BFGS: 57 15:56:00 -48.452099 3.7706 BFGS: 58 15:56:00 -48.692562 3.1489 BFGS: 59 15:56:00 -48.877158 2.5169 BFGS: 60 15:56:00 -49.020112 1.9200 BFGS: 61 15:56:00 -49.117181 1.3224 BFGS: 62 15:56:00 -49.178716 0.7612 BFGS: 63 15:56:00 -49.206026 0.2174 BFGS: 64 15:56:01 -49.208510 0.0101 BFGS: 65 15:56:01 -49.208515 0.0057 BFGS: 66 15:56:01 -49.208515 0.0008 BFGS: 67 15:56:01 -49.208515 0.0000 BFGS: 68 15:56:01 -49.208515 0.0000 BFGS: 69 15:56:01 -49.208515 0.0000 BFGS: 70 15:56:01 -49.208515 0.0000 Minimization converged after 70 steps. Maximum force component: 1.7810943496607069e-29 eV/Angstrom Maximum stress component: 3.006536677314645e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Te', 'Te', 'Te', 'Zn', 'Zn', 'Zn'] basis = [[5.00000000e-01 0.00000000e+00 4.14499928e-33] [1.00000000e+00 5.00000000e-01 3.33333333e-01] [5.00000000e-01 5.00000000e-01 6.66666667e-01] [5.00000000e-01 7.90597924e-33 5.00000000e-01] [1.00000000e+00 5.00000000e-01 8.33333333e-01] [5.00000000e-01 5.00000000e-01 1.66666667e-01]] cellpar = Cell([[2.695577028569967, 1.105912810828233e-16, 4.350527655778138e-36], [-1.3477885142849835, 2.334438184599367, 1.2608603308942027e-35], [1.9141084994791564e-35, 6.581530323593124e-35, 12.315301753148198]]) forces = [[ 8.86014723e-32 -7.67311258e-32 3.23835336e-30] [ 1.77202945e-31 7.27009484e-48 2.85996765e-67] [ 5.03321788e-66 1.73063732e-65 3.23835336e-30] [ 8.86014723e-32 3.63504742e-48 1.42998383e-67] [ 8.86014723e-32 -1.53462252e-31 1.01198543e-31] [ 2.65804417e-31 -1.53462252e-31 -1.78109435e-29]] stress = [ 3.00653668e-11 3.00653668e-11 8.12136062e-12 -1.85984773e-44 -6.42906209e-45 -1.21371530e-26] energy per atom = -8.201419185693581 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0