element(s): ['K'] AFLOW prototype label: A_oP8_62_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.4453', '0.39849545', '1.0096197', '0.99416568', '0.81770974', '0.81821423', '0.47748547'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['K', 'K'] representative atom coordinates = [[0.99416568 0.25 0.81770974] [0.81821423 0.25 0.47748547]] spacegroup = 62 cell = [[11.4453, 0, 0], [0, 4.5609, 0], [0, 0, 11.5554]] ========================================= Step Time Energy fmax BFGS: 0 17:04:20 -20.511355 3.9792 BFGS: 1 17:04:20 -21.091446 4.0545 BFGS: 2 17:04:20 -21.680908 4.1269 BFGS: 3 17:04:20 -22.279219 4.1944 BFGS: 4 17:04:20 -22.885478 4.2510 BFGS: 5 17:04:20 -23.498377 4.3016 BFGS: 6 17:04:20 -24.116347 4.3384 BFGS: 7 17:04:20 -24.738159 4.3661 BFGS: 8 17:04:20 -25.362461 4.3777 BFGS: 9 17:04:20 -25.987085 4.3703 BFGS: 10 17:04:20 -26.610027 4.3433 BFGS: 11 17:04:20 -27.228910 4.2953 BFGS: 12 17:04:20 -27.840272 4.2185 BFGS: 13 17:04:20 -28.440811 4.1128 BFGS: 14 17:04:20 -29.026902 3.9716 BFGS: 15 17:04:20 -29.593635 3.7894 BFGS: 16 17:04:20 -30.135658 3.5560 BFGS: 17 17:04:20 -30.647257 3.2720 BFGS: 18 17:04:20 -31.120463 2.9575 BFGS: 19 17:04:20 -31.541117 2.5925 BFGS: 20 17:04:20 -31.898710 2.1543 BFGS: 21 17:04:20 -32.182700 1.6383 BFGS: 22 17:04:20 -32.381175 1.0529 BFGS: 23 17:04:20 -32.482203 0.3763 BFGS: 24 17:04:20 -32.495414 0.3209 BFGS: 25 17:04:20 -32.498616 0.2952 BFGS: 26 17:04:20 -32.512631 0.0399 BFGS: 27 17:04:20 -32.512716 0.0355 BFGS: 28 17:04:20 -32.512786 0.0291 BFGS: 29 17:04:20 -32.512832 0.0186 BFGS: 30 17:04:20 -32.512865 0.0084 BFGS: 31 17:04:20 -32.512870 0.0079 BFGS: 32 17:04:20 -32.512879 0.0068 BFGS: 33 17:04:20 -32.512882 0.0054 BFGS: 34 17:04:20 -32.512885 0.0030 BFGS: 35 17:04:20 -32.512886 0.0017 BFGS: 36 17:04:20 -32.512886 0.0010 BFGS: 37 17:04:20 -32.512886 0.0005 BFGS: 38 17:04:20 -32.512886 0.0003 BFGS: 39 17:04:20 -32.512886 0.0002 BFGS: 40 17:04:20 -32.512886 0.0001 BFGS: 41 17:04:20 -32.512886 0.0000 BFGS: 42 17:04:20 -32.512886 0.0000 BFGS: 43 17:04:20 -32.512886 0.0000 BFGS: 44 17:04:20 -32.512886 0.0000 BFGS: 45 17:04:20 -32.512886 0.0000 BFGS: 46 17:04:20 -32.512886 0.0000 BFGS: 47 17:04:20 -32.512886 0.0000 BFGS: 48 17:04:20 -32.512886 0.0000 BFGS: 49 17:04:20 -32.512886 0.0000 Minimization converged after 49 steps. Maximum force component: 2.138684323947415e-09 eV/Angstrom Maximum stress component: 1.0695330745568438e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['K', 'K', 'K', 'K', 'K', 'K', 'K', 'K'] basis = [[0.99033368 0.25 0.82479006] [0.50966632 0.75 0.32479006] [0.00966632 0.75 0.17520994] [0.49033368 0.25 0.67520994] [0.8260995 0.25 0.46818315] [0.6739005 0.75 0.96818315] [0.1739005 0.75 0.53181685] [0.3260995 0.25 0.03181685]] cellpar = Cell([[9.802305305823033, 6.567288713744182e-36, 0.0], [-6.549680593133735e-36, 3.9288565137870175, 0.0], [0.0, 0.0, 9.893422626471745]]) forces = [[ 2.13868432e-09 9.68537908e-32 8.05015729e-10] [-2.13868432e-09 -1.43286268e-45 8.05015729e-10] [-2.13868432e-09 -9.68537908e-32 -8.05015729e-10] [ 2.13868432e-09 1.43286268e-45 -8.05015729e-10] [-5.24820090e-10 -2.90561372e-31 -8.31366873e-10] [ 5.24820090e-10 -1.93707582e-31 -8.31366873e-10] [ 5.24820090e-10 3.51615763e-46 8.31366873e-10] [-5.24820090e-10 -1.93707582e-31 8.31366873e-10]] stress = [-1.06953307e-11 -5.99296479e-12 2.80361852e-12 0.00000000e+00 0.00000000e+00 -1.62248827e-47] energy per atom = -4.064110796313009 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0