element(s): ['Cs', 'K'] 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: ['9.0643', '1.6295026', '0.063107179', '0.8304031'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'K', 'K'] representative atom coordinates = [[0.33333333 0.66666667 0.56310718] [0. 0. 0. ] [0.1695969 0.3391938 0.25 ]] spacegroup = 194 cell = [[9.0643, 0, 0], [-4.53215, 7.8499140675233, 0], [0, 0, 14.7703]] ========================================= Step Time Energy fmax BFGS: 0 11:56:27 -30.377982 3.953092 BFGS: 1 11:56:27 -30.975783 4.009284 BFGS: 2 11:56:27 -31.581817 4.066428 BFGS: 3 11:56:27 -32.195608 4.117778 BFGS: 4 11:56:27 -32.817138 4.168286 BFGS: 5 11:56:27 -33.446014 4.216779 BFGS: 6 11:56:27 -34.081479 4.260008 BFGS: 7 11:56:27 -34.723202 4.299722 BFGS: 8 11:56:27 -35.370632 4.335478 BFGS: 9 11:56:27 -36.023274 4.368028 BFGS: 10 11:56:27 -36.681838 4.399072 BFGS: 11 11:56:27 -37.345223 4.421526 BFGS: 12 11:56:27 -38.011270 4.438299 BFGS: 13 11:56:27 -38.678893 4.448461 BFGS: 14 11:56:27 -39.347020 4.451295 BFGS: 15 11:56:27 -40.014618 4.449033 BFGS: 16 11:56:27 -40.681179 4.435211 BFGS: 17 11:56:27 -41.344928 4.411239 BFGS: 18 11:56:27 -42.003888 4.376413 BFGS: 19 11:56:27 -42.656611 4.335933 BFGS: 20 11:56:27 -43.301665 4.281502 BFGS: 21 11:56:28 -43.936938 4.207620 BFGS: 22 11:56:28 -44.560012 4.119791 BFGS: 23 11:56:28 -45.168809 4.012836 BFGS: 24 11:56:28 -45.760364 3.886855 BFGS: 25 11:56:28 -46.331950 3.745060 BFGS: 26 11:56:28 -46.880626 3.575483 BFGS: 27 11:56:28 -47.402568 3.384111 BFGS: 28 11:56:28 -47.894611 3.171671 BFGS: 29 11:56:28 -48.352040 2.933997 BFGS: 30 11:56:28 -48.769591 2.662177 BFGS: 31 11:56:28 -49.141659 2.353771 BFGS: 32 11:56:28 -49.462906 2.008488 BFGS: 33 11:56:28 -49.727887 1.629022 BFGS: 34 11:56:28 -49.930461 1.200579 BFGS: 35 11:56:28 -50.064960 0.727201 BFGS: 36 11:56:28 -50.125457 0.202216 BFGS: 37 11:56:28 -50.128464 0.035966 BFGS: 38 11:56:28 -50.128521 0.040792 BFGS: 39 11:56:28 -50.128635 0.037061 BFGS: 40 11:56:28 -50.128716 0.022162 BFGS: 41 11:56:28 -50.128763 0.010322 BFGS: 42 11:56:28 -50.128775 0.004224 BFGS: 43 11:56:28 -50.128778 0.002194 BFGS: 44 11:56:28 -50.128778 0.001666 BFGS: 45 11:56:28 -50.128778 0.001043 BFGS: 46 11:56:28 -50.128779 0.000747 BFGS: 47 11:56:28 -50.128779 0.000370 BFGS: 48 11:56:28 -50.128779 0.000067 BFGS: 49 11:56:28 -50.128779 0.000007 BFGS: 50 11:56:28 -50.128779 0.000001 BFGS: 51 11:56:28 -50.128779 0.000000 BFGS: 52 11:56:28 -50.128779 0.000000 BFGS: 53 11:56:28 -50.128779 0.000000 Minimization converged after 53 steps. Maximum force component: 2.4810595799528543e-09 eV/Angstrom Maximum stress component: 4.4465021308215035e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[3.33333330e-01 6.66666670e-01 5.62791771e-01] [6.66666663e-01 3.33333337e-01 6.27917712e-02] [6.66666663e-01 3.33333337e-01 4.37208229e-01] [3.33333330e-01 6.66666670e-01 9.37208229e-01] [9.99999997e-01 3.33333333e-09 0.00000000e+00] [9.99999997e-01 3.33333333e-09 5.00000000e-01] [1.68581051e-01 3.37162111e-01 2.50000000e-01] [6.62837889e-01 8.31418949e-01 2.50000000e-01] [1.68581051e-01 8.31418949e-01 2.50000000e-01] [8.31418943e-01 6.62837895e-01 7.50000000e-01] [3.37162105e-01 1.68581057e-01 7.50000000e-01] [8.31418943e-01 1.68581057e-01 7.50000000e-01]] cellpar = Cell([[7.705478838752297, -6.980281973036746e-18, 1.8387793159904686e-37], [-3.8527394193761486, 6.673140422682925, 1.4020595301600961e-36], [-2.6496939262990608e-36, 9.381765359245159e-36, 12.529559952929679]]) forces = [[-6.33182397e-32 -5.48352041e-31 -2.48105958e-09] [-1.99848194e-31 -9.25344069e-32 -2.48105958e-09] [-1.26636479e-31 2.19340816e-31 2.48105958e-09] [ 2.69102519e-31 1.91923214e-31 2.48105958e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.76278150e-25 1.86963121e-09 3.21747396e-31] [-1.61914812e-09 -9.34815604e-10 -4.63316250e-31] [ 1.61914812e-09 -9.34815604e-10 1.80178542e-31] [-4.75460110e-25 -1.86963121e-09 -4.18577467e-46] [ 1.61914812e-09 9.34815604e-10 2.47926904e-46] [-1.61914812e-09 9.34815604e-10 1.70650563e-46]] stress = [ 4.44650213e-11 4.44650213e-11 -2.03452852e-11 9.82795407e-34 -4.75115853e-47 -1.82630351e-26] energy per atom = -4.177398228941361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0