element(s): ['K', '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: ['7.2981', '1.6441266', '0.56259132', '0.16746243'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'Na', 'Na'] representative atom coordinates = [[0.33333333 0.66666667 0.56259132] [0. 0. 0. ] [0.16746243 0.33492486 0.25 ]] spacegroup = 194 cell = [[7.2981, 0, 0], [-3.64905, 6.3203399993592, 0], [0, 0, 11.999]] ========================================= Step Time Energy fmax BFGS: 0 13:12:05 -12.601846 0.571217 BFGS: 1 13:12:05 -12.617203 0.558364 BFGS: 2 13:12:05 -12.698951 0.493544 BFGS: 3 13:12:05 -12.762997 0.419443 BFGS: 4 13:12:05 -12.810561 0.349351 BFGS: 5 13:12:05 -12.844913 0.286736 BFGS: 6 13:12:05 -12.868761 0.221958 BFGS: 7 13:12:05 -12.885136 0.232576 BFGS: 8 13:12:05 -12.896902 0.241050 BFGS: 9 13:12:05 -12.908415 0.220728 BFGS: 10 13:12:05 -12.922258 0.147746 BFGS: 11 13:12:05 -12.931589 0.067086 BFGS: 12 13:12:05 -12.935585 0.034377 BFGS: 13 13:12:05 -12.935797 0.023917 BFGS: 14 13:12:05 -12.935827 0.021247 BFGS: 15 13:12:06 -12.935861 0.019209 BFGS: 16 13:12:06 -12.935951 0.015225 BFGS: 17 13:12:06 -12.936086 0.014862 BFGS: 18 13:12:06 -12.936224 0.011358 BFGS: 19 13:12:06 -12.936287 0.010229 BFGS: 20 13:12:06 -12.936306 0.011811 BFGS: 21 13:12:06 -12.936320 0.012704 BFGS: 22 13:12:06 -12.936353 0.013391 BFGS: 23 13:12:06 -12.936412 0.012481 BFGS: 24 13:12:06 -12.936491 0.008364 BFGS: 25 13:12:06 -12.936541 0.002844 BFGS: 26 13:12:06 -12.936553 0.000710 BFGS: 27 13:12:06 -12.936554 0.000095 BFGS: 28 13:12:06 -12.936554 0.000010 BFGS: 29 13:12:07 -12.936554 0.000000 BFGS: 30 13:12:07 -12.936554 0.000000 Minimization converged after 30 steps. Maximum force component: 9.144984622431325e-09 eV/Angstrom Maximum stress component: 4.733340269885024e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[3.33333330e-01 6.66666670e-01 5.62994048e-01] [6.66666663e-01 3.33333337e-01 6.29940483e-02] [6.66666663e-01 3.33333337e-01 4.37005952e-01] [3.33333330e-01 6.66666670e-01 9.37005952e-01] [9.99999997e-01 3.33333347e-09 1.58021311e-63] [9.99999997e-01 3.33333347e-09 5.00000000e-01] [1.69486108e-01 3.38972227e-01 2.50000000e-01] [6.61027773e-01 8.30513892e-01 2.50000000e-01] [1.69486108e-01 8.30513892e-01 2.50000000e-01] [8.30513885e-01 6.61027780e-01 7.50000000e-01] [3.38972220e-01 1.69486115e-01 7.50000000e-01] [8.30513885e-01 1.69486115e-01 7.50000000e-01]] cellpar = Cell([[7.569989119214651, 4.497816208963856e-17, -6.562943251408936e-39], [-3.7849945596073256, 6.555802883611675, -3.801284944536281e-38], [3.484960399793583e-37, 2.6114352885878166e-36, 12.306519052189008]]) forces = [[ 3.88780499e-33 -3.36693789e-32 9.14498462e-09] [-4.66536599e-32 1.34677516e-32 9.14498462e-09] [-4.85975624e-32 -1.34677516e-32 -9.14498462e-09] [-1.55512200e-32 -1.94065215e-45 -9.14498462e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.86053187e-25 -3.23610129e-09 1.42208961e-32] [ 2.80254593e-09 1.61805064e-09 1.26407966e-32] [-2.80254593e-09 1.61805064e-09 -7.76221340e-48] [-6.99643493e-25 3.23610129e-09 -2.03838657e-47] [-2.80254593e-09 -1.61805064e-09 1.26216523e-47] [ 2.80254593e-09 -1.61805064e-09 7.76221340e-48]] stress = [-2.08496281e-11 -2.08496281e-11 -4.73334027e-11 -2.86457776e-35 -5.51288248e-36 3.08451241e-28] energy per atom = -1.078046183301369 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0