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 17:25:53 -30.377982 3.9531 BFGS: 1 17:25:53 -30.975783 4.0093 BFGS: 2 17:25:53 -31.581817 4.0664 BFGS: 3 17:25:53 -32.195608 4.1178 BFGS: 4 17:25:53 -32.817138 4.1683 BFGS: 5 17:25:53 -33.446014 4.2168 BFGS: 6 17:25:53 -34.081479 4.2600 BFGS: 7 17:25:53 -34.723202 4.2997 BFGS: 8 17:25:53 -35.370632 4.3355 BFGS: 9 17:25:53 -36.023274 4.3680 BFGS: 10 17:25:53 -36.681838 4.3991 BFGS: 11 17:25:53 -37.345223 4.4215 BFGS: 12 17:25:53 -38.011270 4.4383 BFGS: 13 17:25:53 -38.678893 4.4485 BFGS: 14 17:25:53 -39.347020 4.4513 BFGS: 15 17:25:53 -40.014618 4.4490 BFGS: 16 17:25:53 -40.681179 4.4352 BFGS: 17 17:25:53 -41.344928 4.4112 BFGS: 18 17:25:53 -42.003888 4.3764 BFGS: 19 17:25:53 -42.656611 4.3359 BFGS: 20 17:25:53 -43.301665 4.2815 BFGS: 21 17:25:53 -43.936938 4.2076 BFGS: 22 17:25:53 -44.560012 4.1198 BFGS: 23 17:25:53 -45.168809 4.0128 BFGS: 24 17:25:53 -45.760364 3.8869 BFGS: 25 17:25:53 -46.331950 3.7451 BFGS: 26 17:25:53 -46.880626 3.5755 BFGS: 27 17:25:53 -47.402568 3.3841 BFGS: 28 17:25:53 -47.894611 3.1717 BFGS: 29 17:25:53 -48.352040 2.9340 BFGS: 30 17:25:53 -48.769591 2.6622 BFGS: 31 17:25:53 -49.141659 2.3538 BFGS: 32 17:25:53 -49.462906 2.0085 BFGS: 33 17:25:53 -49.727887 1.6290 BFGS: 34 17:25:53 -49.930461 1.2006 BFGS: 35 17:25:53 -50.064960 0.7272 BFGS: 36 17:25:54 -50.125457 0.2022 BFGS: 37 17:25:54 -50.128464 0.0360 BFGS: 38 17:25:54 -50.128521 0.0408 BFGS: 39 17:25:54 -50.128635 0.0371 BFGS: 40 17:25:54 -50.128716 0.0222 BFGS: 41 17:25:54 -50.128763 0.0103 BFGS: 42 17:25:54 -50.128775 0.0042 BFGS: 43 17:25:54 -50.128778 0.0022 BFGS: 44 17:25:54 -50.128778 0.0017 BFGS: 45 17:25:54 -50.128778 0.0010 BFGS: 46 17:25:54 -50.128779 0.0007 BFGS: 47 17:25:54 -50.128779 0.0004 BFGS: 48 17:25:54 -50.128779 0.0001 BFGS: 49 17:25:54 -50.128779 0.0000 BFGS: 50 17:25:54 -50.128779 0.0000 BFGS: 51 17:25:54 -50.128779 0.0000 BFGS: 52 17:25:54 -50.128779 0.0000 BFGS: 53 17:25:54 -50.128779 0.0000 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