element(s): ['Cs', 'Na'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.681', '1.6617888', '0.56298099', '0.1662127'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'Na', 'Na'] representative atom coordinates = [[0.33333333 0.66666667 0.56298099] [0. 0. 0. ] [0.1662127 0.3324254 0.25 ]] spacegroup = 194 cell = [[7.681, 0, 0], [-3.8405, 6.6519411264683, 0], [0, 0, 12.7642]] ========================================= Step Time Energy fmax BFGS: 0 12:59:21 -43.170497 4.755288 BFGS: 1 12:59:21 -43.865765 4.761432 BFGS: 2 12:59:21 -44.560308 4.760813 BFGS: 3 12:59:22 -45.252850 4.751965 BFGS: 4 12:59:22 -45.942027 4.734610 BFGS: 5 12:59:22 -46.626364 4.710189 BFGS: 6 12:59:22 -47.303936 4.673650 BFGS: 7 12:59:22 -47.973073 4.626307 BFGS: 8 12:59:22 -48.631536 4.567318 BFGS: 9 12:59:23 -49.277511 4.498561 BFGS: 10 12:59:23 -49.908519 4.413570 BFGS: 11 12:59:23 -50.521408 4.314088 BFGS: 12 12:59:23 -51.113357 4.199076 BFGS: 13 12:59:23 -51.681700 4.072908 BFGS: 14 12:59:23 -52.223010 3.926228 BFGS: 15 12:59:24 -52.734812 3.761434 BFGS: 16 12:59:24 -53.214033 3.581867 BFGS: 17 12:59:24 -53.657295 3.373168 BFGS: 18 12:59:24 -54.062403 3.145282 BFGS: 19 12:59:24 -54.426743 2.890898 BFGS: 20 12:59:25 -54.748661 2.612805 BFGS: 21 12:59:25 -55.026445 2.309177 BFGS: 22 12:59:25 -55.258085 1.977720 BFGS: 23 12:59:25 -55.442400 1.623402 BFGS: 24 12:59:25 -55.579132 1.237571 BFGS: 25 12:59:26 -55.668314 0.827686 BFGS: 26 12:59:26 -55.711295 0.393757 BFGS: 27 12:59:26 -55.718524 0.203434 BFGS: 28 12:59:26 -55.721317 0.208562 BFGS: 29 12:59:26 -55.727955 0.128634 BFGS: 30 12:59:26 -55.729316 0.073270 BFGS: 31 12:59:27 -55.730599 0.081595 BFGS: 32 12:59:27 -55.732224 0.089924 BFGS: 33 12:59:27 -55.734064 0.065684 BFGS: 34 12:59:27 -55.734868 0.033913 BFGS: 35 12:59:27 -55.734998 0.007472 BFGS: 36 12:59:28 -55.735005 0.000400 BFGS: 37 12:59:28 -55.735006 0.000075 BFGS: 38 12:59:28 -55.735006 0.000020 BFGS: 39 12:59:28 -55.735006 0.000009 BFGS: 40 12:59:28 -55.735006 0.000000 BFGS: 41 12:59:29 -55.735006 0.000000 BFGS: 42 12:59:29 -55.735006 0.000000 Minimization converged after 42 steps. Maximum force component: 3.159284606375116e-09 eV/Angstrom Maximum stress component: 1.1147500127467022e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[3.33333330e-01 6.66666670e-01 5.61150522e-01] [6.66666663e-01 3.33333337e-01 6.11505225e-02] [6.66666663e-01 3.33333337e-01 4.38849478e-01] [3.33333330e-01 6.66666670e-01 9.38849478e-01] [9.99999997e-01 3.33333334e-09 1.39167111e-16] [9.99999997e-01 3.33333334e-09 5.00000000e-01] [1.61566989e-01 3.23133989e-01 2.50000000e-01] [6.76866011e-01 8.38433011e-01 2.50000000e-01] [1.61566989e-01 8.38433011e-01 2.50000000e-01] [8.38433004e-01 6.76866018e-01 7.50000000e-01] [3.23133982e-01 1.61566996e-01 7.50000000e-01] [8.38433004e-01 1.61566996e-01 7.50000000e-01]] cellpar = Cell([[6.975223199435421, -5.4489209473594633e-17, -7.0301502591154645e-37], [-3.4876115997177104, 6.040720487777649, -3.244096410408906e-36], [-6.223519468664665e-36, -8.292501895229309e-36, 11.277096923055765]]) forces = [[-3.43905055e-31 -9.92768382e-31 -4.24603248e-10] [ 1.60489026e-30 -1.19132206e-30 -4.24603248e-10] [ 1.26098520e-30 -5.95661029e-31 4.24603248e-10] [-3.42472118e-30 1.16650285e-30 4.24603248e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.01949183e-25 3.15928461e-09 -9.26673009e-32] [-2.73602073e-09 -1.57964230e-09 9.26673009e-32] [ 2.73602073e-09 -1.57964230e-09 6.64490214e-46] [ 1.01949183e-25 -3.15928461e-09 1.88049358e-45] [ 2.73602073e-09 1.57964230e-09 -1.15834126e-32] [-2.73602073e-09 1.57964230e-09 -6.64490214e-46]] stress = [-3.49384128e-11 -3.49384128e-11 1.11475001e-10 2.89503880e-33 2.05619280e-46 -3.74466559e-27] energy per atom = -4.644583799015334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0