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: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== 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 11:56:12 -10.835757 0.805699 BFGS: 1 11:56:12 -10.862805 0.799159 BFGS: 2 11:56:12 -10.974367 0.768892 BFGS: 3 11:56:12 -11.076750 0.735776 BFGS: 4 11:56:13 -11.169811 0.699733 BFGS: 5 11:56:13 -11.253460 0.660673 BFGS: 6 11:56:13 -11.327668 0.618496 BFGS: 7 11:56:13 -11.392487 0.573093 BFGS: 8 11:56:13 -11.448298 0.528693 BFGS: 9 11:56:13 -11.495993 0.477350 BFGS: 10 11:56:13 -11.535554 0.422454 BFGS: 11 11:56:13 -11.567216 0.363847 BFGS: 12 11:56:13 -11.591760 0.301327 BFGS: 13 11:56:13 -11.610519 0.263478 BFGS: 14 11:56:13 -11.624876 0.260914 BFGS: 15 11:56:13 -11.637155 0.230918 BFGS: 16 11:56:13 -11.648897 0.161713 BFGS: 17 11:56:13 -11.659482 0.098984 BFGS: 18 11:56:14 -11.664184 0.062521 BFGS: 19 11:56:14 -11.664850 0.054107 BFGS: 20 11:56:14 -11.664991 0.059805 BFGS: 21 11:56:14 -11.665320 0.066931 BFGS: 22 11:56:14 -11.666006 0.071822 BFGS: 23 11:56:14 -11.667276 0.066607 BFGS: 24 11:56:15 -11.668703 0.042372 BFGS: 25 11:56:15 -11.669438 0.012937 BFGS: 26 11:56:15 -11.669580 0.003407 BFGS: 27 11:56:16 -11.669590 0.003159 BFGS: 28 11:56:16 -11.669590 0.002990 BFGS: 29 11:56:16 -11.669592 0.002501 BFGS: 30 11:56:16 -11.669595 0.001566 BFGS: 31 11:56:17 -11.669597 0.000709 BFGS: 32 11:56:17 -11.669598 0.000247 BFGS: 33 11:56:17 -11.669598 0.000063 BFGS: 34 11:56:17 -11.669598 0.000008 BFGS: 35 11:56:18 -11.669598 0.000000 BFGS: 36 11:56:18 -11.669598 0.000000 Minimization converged after 36 steps. Maximum force component: 2.0025075123958106e-09 eV/Angstrom Maximum stress component: 1.52271928537087e-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 5.63350849e-01] [6.66666663e-01 3.33333337e-01 6.33508493e-02] [6.66666663e-01 3.33333337e-01 4.36649151e-01] [3.33333330e-01 6.66666670e-01 9.36649151e-01] [9.99999997e-01 3.33333334e-09 1.39167111e-16] [9.99999997e-01 3.33333334e-09 5.00000000e-01] [1.70649879e-01 3.41299767e-01 2.50000000e-01] [6.58700233e-01 8.29350121e-01 2.50000000e-01] [1.70649879e-01 8.29350121e-01 2.50000000e-01] [8.29350115e-01 6.58700239e-01 7.50000000e-01] [3.41299761e-01 1.70649885e-01 7.50000000e-01] [8.29350115e-01 1.70649885e-01 7.50000000e-01]] cellpar = Cell([[7.341361644623931, 2.5906822738463312e-17, 3.130865837256059e-37], [-3.6706808223119656, 6.357805682613032, 3.76241487072115e-37], [3.2324910446159785e-36, 9.200091678222542e-36, 11.888390868398075]]) forces = [[-6.03261791e-32 5.22440036e-32 -5.22965360e-10] [ 1.20652358e-31 -5.22440036e-32 -5.22965360e-10] [ 9.04892686e-32 -1.04488007e-31 5.22965360e-10] [-1.24422744e-31 5.87745041e-32 5.22965360e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.63462086e-25 -2.00250751e-09 6.10565546e-33] [ 1.73422238e-09 1.00125376e-09 -2.59490357e-32] [-1.73422238e-09 1.00125376e-09 1.22113109e-32] [ 1.63462086e-25 2.00250751e-09 4.88452437e-32] [-1.73422238e-09 -1.00125376e-09 -2.44226218e-32] [ 1.73422238e-09 -1.00125376e-09 -2.44226218e-32]] stress = [ 1.52271929e-10 1.52271929e-10 -1.50618926e-10 -1.08717354e-34 5.91779256e-47 -1.54443975e-26] energy per atom = -0.9724665006147505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0