element(s): ['Cl', 'H'] AFLOW prototype label: AB_cF8_225_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5278'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'H'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 225 cell = [[4.5278, 0, 0], [0, 4.5278, 0], [0, 0, 4.5278]] ========================================= Step Time Energy fmax BFGS: 0 11:18:17 -24.504148 6.1907 BFGS: 1 11:18:17 -25.452425 6.4550 BFGS: 2 11:18:17 -26.441282 6.7319 BFGS: 3 11:18:17 -27.472640 7.0218 BFGS: 4 11:18:17 -28.548515 7.3255 BFGS: 5 11:18:17 -29.671022 7.6437 BFGS: 6 11:18:17 -30.842383 7.9770 BFGS: 7 11:18:17 -32.064928 8.3263 BFGS: 8 11:18:17 -33.341104 8.6922 BFGS: 9 11:18:17 -34.673476 9.0757 BFGS: 10 11:18:17 -36.064736 9.4775 BFGS: 11 11:18:17 -37.531446 10.0150 BFGS: 12 11:18:17 -39.067861 10.4811 BFGS: 13 11:18:17 -40.674946 10.9504 BFGS: 14 11:18:17 -42.354095 11.4421 BFGS: 15 11:18:17 -44.108765 11.9575 BFGS: 16 11:18:17 -45.942569 12.4974 BFGS: 17 11:18:18 -47.859286 13.0632 BFGS: 18 11:18:18 -49.862866 13.6558 BFGS: 19 11:18:18 -51.957430 14.2765 BFGS: 20 11:18:18 -54.147274 14.9264 BFGS: 21 11:18:18 -56.436877 15.6068 BFGS: 22 11:18:18 -58.830893 16.3188 BFGS: 23 11:18:18 -61.339983 17.1880 BFGS: 24 11:18:18 -63.976654 17.9734 BFGS: 25 11:18:18 -66.733789 18.7944 BFGS: 26 11:18:18 -69.616808 19.6521 BFGS: 27 11:18:18 -72.631293 20.5474 BFGS: 28 11:18:18 -75.782978 21.4815 BFGS: 29 11:18:18 -79.077730 22.4551 BFGS: 30 11:18:18 -82.521530 23.4689 BFGS: 31 11:18:18 -86.120445 24.5234 BFGS: 32 11:18:18 -89.881697 25.6354 BFGS: 33 11:18:18 -93.811777 26.7724 BFGS: 34 11:18:18 -97.915430 27.9496 BFGS: 35 11:18:18 -102.198626 29.1661 BFGS: 36 11:18:18 -106.667142 30.4202 BFGS: 37 11:18:18 -111.326464 31.7097 BFGS: 38 11:18:18 -116.181671 33.0314 BFGS: 39 11:18:18 -121.238859 34.4858 BFGS: 40 11:18:18 -126.514865 35.8643 BFGS: 41 11:18:19 -131.998948 37.2589 BFGS: 42 11:18:19 -137.692897 38.6609 BFGS: 43 11:18:19 -143.597051 40.0596 BFGS: 44 11:18:19 -149.709955 41.4418 BFGS: 45 11:18:19 -156.027951 42.7912 BFGS: 46 11:18:19 -162.554676 44.1653 BFGS: 47 11:18:19 -169.272491 45.3906 BFGS: 48 11:18:19 -176.166628 46.5110 BFGS: 49 11:18:19 -183.237682 47.6874 BFGS: 50 11:18:19 -190.456603 48.5379 BFGS: 51 11:18:19 -197.790582 49.2006 BFGS: 52 11:18:19 -205.197044 49.4983 BFGS: 53 11:18:19 -212.621989 49.4339 BFGS: 54 11:18:19 -220.004861 48.9218 BFGS: 55 11:18:19 -227.271041 47.8594 BFGS: 56 11:18:19 -234.339959 46.2098 BFGS: 57 11:18:20 -241.091682 43.6634 BFGS: 58 11:18:20 -247.389466 40.1258 BFGS: 59 11:18:20 -253.069569 35.3900 BFGS: 60 11:18:20 -257.989354 29.6510 BFGS: 61 11:18:20 -261.869107 21.7621 BFGS: 62 11:18:20 -264.413640 11.7841 BFGS: 63 11:18:20 -265.279020 0.7030 BFGS: 64 11:18:21 -265.281665 0.0749 BFGS: 65 11:18:21 -265.281696 0.0004 BFGS: 66 11:18:21 -265.281696 0.0000 BFGS: 67 11:18:21 -265.281696 0.0000 Minimization converged after 67 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0696634173870781e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'H', 'H', 'H', 'H'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.61001332e-34] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[2.7464176406579432, 4.37578446838581e-32, -1.3760887002955527e-32], [3.2277701879914803e-32, 2.7464176406579464, -1.1122564869791121e-17], [-1.1127465822811596e-32, -1.1122564869791116e-17, 2.746417640657944]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.06966342e-13 1.06966342e-13 1.06966342e-13 2.91895317e-29 -4.35768699e-33 -1.45400757e-48] energy per atom = -33.16021200383842 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0