element(s): ['Kr'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.233'] model name: LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Kr'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[6.233, 0, 0], [0, 6.233, 0], [0, 0, 6.233]] ========================================= Step Time Energy fmax BFGS: 0 15:22:08 -0.368865 0.116578 BFGS: 1 15:22:08 -0.369448 0.116563 BFGS: 2 15:22:08 -0.386870 0.115476 BFGS: 3 15:22:08 -0.403942 0.111703 BFGS: 4 15:22:08 -0.420227 0.104848 BFGS: 5 15:22:08 -0.435197 0.094352 BFGS: 6 15:22:08 -0.448224 0.078368 BFGS: 7 15:22:08 -0.458377 0.055754 BFGS: 8 15:22:08 -0.464532 0.025771 BFGS: 9 15:22:08 -0.465679 0.009448 BFGS: 10 15:22:08 -0.465825 0.000885 BFGS: 11 15:22:08 -0.465827 0.000027 BFGS: 12 15:22:08 -0.465827 0.000000 BFGS: 13 15:22:08 -0.465827 0.000000 Minimization converged after 13 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.4277114762953731e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Kr', 'Kr', 'Kr', 'Kr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.21436934e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.46903329e-34]] cellpar = Cell([[5.634428877383386, 5.487880383780027e-32, 1.5407099394577892e-32], [1.1121498097495126e-32, 5.634428877383385, 1.0329397666775355e-17], [4.096329832426117e-32, 1.0329397666775352e-17, 5.634428877383385]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.42771148e-13 1.42771148e-13 1.42771148e-13 -1.49240479e-29 1.55084636e-61 4.88837890e-62] energy per atom = -0.11645666763924477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0