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 11:27:25 -18.741157 4.794104 BFGS: 1 11:27:25 -19.366403 4.850166 BFGS: 2 11:27:25 -19.999151 4.890272 BFGS: 3 11:27:25 -20.637819 4.903342 BFGS: 4 11:27:25 -21.277848 4.901500 BFGS: 5 11:27:25 -21.917502 4.852102 BFGS: 6 11:27:25 -22.549711 4.761358 BFGS: 7 11:27:25 -23.168907 4.621778 BFGS: 8 11:27:25 -23.769793 4.425958 BFGS: 9 11:27:25 -24.345801 4.174420 BFGS: 10 11:27:25 -24.886030 3.863585 BFGS: 11 11:27:25 -25.377671 3.414177 BFGS: 12 11:27:25 -25.807005 2.844144 BFGS: 13 11:27:25 -26.157029 2.126773 BFGS: 14 11:27:25 -26.406431 1.300730 BFGS: 15 11:27:25 -26.524605 0.359514 BFGS: 16 11:27:25 -26.530490 0.258704 BFGS: 17 11:27:25 -26.531602 0.258570 BFGS: 18 11:27:25 -26.548400 0.374255 BFGS: 19 11:27:25 -26.590892 0.629006 BFGS: 20 11:27:25 -26.652528 0.828525 BFGS: 21 11:27:25 -26.739122 1.089519 BFGS: 22 11:27:25 -26.847396 1.314448 BFGS: 23 11:27:25 -26.984538 1.584622 BFGS: 24 11:27:25 -27.143184 1.814119 BFGS: 25 11:27:25 -27.333321 2.116187 BFGS: 26 11:27:25 -27.546302 2.332915 BFGS: 27 11:27:25 -27.797325 2.602067 BFGS: 28 11:27:25 -28.078352 2.861849 BFGS: 29 11:27:25 -28.393958 3.127330 BFGS: 30 11:27:25 -28.746632 3.398928 BFGS: 31 11:27:25 -29.139125 3.691303 BFGS: 32 11:27:25 -29.569714 3.962269 BFGS: 33 11:27:25 -30.048357 4.253605 BFGS: 34 11:27:25 -30.572307 4.551333 BFGS: 35 11:27:25 -31.144658 4.843744 BFGS: 36 11:27:26 -31.771090 5.142316 BFGS: 37 11:27:26 -32.456163 5.455193 BFGS: 38 11:27:26 -33.196361 5.760334 BFGS: 39 11:27:26 -34.001052 6.064624 BFGS: 40 11:27:26 -34.865815 6.382831 BFGS: 41 11:27:26 -35.781969 6.682279 BFGS: 42 11:27:26 -36.754475 6.975506 BFGS: 43 11:27:26 -37.772748 7.254223 BFGS: 44 11:27:26 -38.823907 7.489512 BFGS: 45 11:27:26 -39.899054 7.683905 BFGS: 46 11:27:26 -40.978144 7.824259 BFGS: 47 11:27:26 -42.001096 7.829893 BFGS: 48 11:27:26 -42.983965 7.755546 BFGS: 49 11:27:26 -43.900834 7.572244 BFGS: 50 11:27:26 -44.743759 7.296139 BFGS: 51 11:27:27 -45.489740 6.905832 BFGS: 52 11:27:27 -46.204789 6.534115 BFGS: 53 11:27:27 -46.727756 5.899930 BFGS: 54 11:27:27 -47.416311 5.714207 BFGS: 55 11:27:27 -47.770447 4.945928 BFGS: 56 11:27:27 -48.169556 4.436707 BFGS: 57 11:27:28 -48.452099 3.770595 BFGS: 58 11:27:28 -48.692562 3.148879 BFGS: 59 11:27:28 -48.877158 2.516946 BFGS: 60 11:27:28 -49.020112 1.919951 BFGS: 61 11:27:28 -49.117181 1.322447 BFGS: 62 11:27:28 -49.178716 0.761228 BFGS: 63 11:27:29 -49.206026 0.217442 BFGS: 64 11:27:29 -49.208510 0.010052 BFGS: 65 11:27:29 -49.208515 0.005666 BFGS: 66 11:27:29 -49.208515 0.000830 BFGS: 67 11:27:29 -49.208515 0.000027 BFGS: 68 11:27:29 -49.208515 0.000001 BFGS: 69 11:27:29 -49.208515 0.000000 BFGS: 70 11:27:29 -49.208515 0.000000 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