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_000 ==== 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 12:57:40 -12.601846 0.571217 BFGS: 1 12:57:41 -12.617203 0.558364 BFGS: 2 12:57:41 -12.698951 0.493544 BFGS: 3 12:57:42 -12.762997 0.419443 BFGS: 4 12:57:43 -12.810561 0.349351 BFGS: 5 12:57:43 -12.844913 0.286736 BFGS: 6 12:57:44 -12.868761 0.221958 BFGS: 7 12:57:44 -12.885136 0.232576 BFGS: 8 12:57:45 -12.896902 0.241050 BFGS: 9 12:57:46 -12.908415 0.220728 BFGS: 10 12:57:46 -12.922258 0.147746 BFGS: 11 12:57:47 -12.931589 0.067086 BFGS: 12 12:57:48 -12.935585 0.034377 BFGS: 13 12:57:48 -12.935797 0.023917 BFGS: 14 12:57:49 -12.935827 0.021247 BFGS: 15 12:57:50 -12.935861 0.019209 BFGS: 16 12:57:50 -12.935951 0.015225 BFGS: 17 12:57:51 -12.936086 0.014862 BFGS: 18 12:57:52 -12.936224 0.011358 BFGS: 19 12:57:53 -12.936287 0.010229 BFGS: 20 12:57:53 -12.936306 0.011811 BFGS: 21 12:57:54 -12.936320 0.012704 BFGS: 22 12:57:55 -12.936353 0.013391 BFGS: 23 12:57:55 -12.936412 0.012481 BFGS: 24 12:57:56 -12.936491 0.008364 BFGS: 25 12:57:57 -12.936541 0.002844 BFGS: 26 12:57:57 -12.936553 0.000710 BFGS: 27 12:57:58 -12.936554 0.000095 BFGS: 28 12:57:59 -12.936554 0.000010 BFGS: 29 12:57:59 -12.936554 0.000000 BFGS: 30 12:58:00 -12.936554 0.000000 Minimization converged after 30 steps. Maximum force component: 9.144984973712827e-09 eV/Angstrom Maximum stress component: 4.733344814465884e-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 2.52834098e-62] [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([[7.569989119214649, 4.5059145317772394e-17, -1.7550657205167974e-38], [-3.7849945596073247, 6.5558028836116735, 7.835002893681225e-37], [3.09661392489625e-36, 3.796636304072344e-37, 12.306519052189008]]) forces = [[ 7.77560999e-33 2.82174656e-46 9.14498497e-09] [-3.45042693e-32 -7.57561025e-33 9.14498497e-09] [-7.77560999e-33 2.69355031e-32 -9.14498497e-09] [-3.88780499e-33 -6.73387578e-33 -9.14498497e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.95917893e-25 -3.23609935e-09 -3.82422563e-46] [ 2.80254425e-09 1.61804967e-09 1.58009957e-33] [-2.80254425e-09 1.61804967e-09 1.97708846e-46] [ 1.95917893e-25 3.23609935e-09 6.32039828e-33] [-2.80254425e-09 -1.61804967e-09 -7.90049785e-34] [ 2.80254425e-09 -1.61804967e-09 2.37014936e-33]] stress = [-2.08497012e-11 -2.08497012e-11 -4.73334481e-11 -5.09258269e-35 -8.82061196e-35 -5.16481993e-27] energy per atom = -1.0780461833013693 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0