element(s): ['Ar'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1181', '1.6316262'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ar'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.1181, 0, 0], [-2.05905, 3.5663792153247, 0], [0, 0, 6.7192]] ========================================= Step Time Energy fmax BFGS: 0 18:00:59 -0.005718 0.006158 BFGS: 1 18:00:59 -0.005720 0.006160 BFGS: 2 18:00:59 -0.006718 0.007330 BFGS: 3 18:00:59 -0.007914 0.008941 BFGS: 4 18:00:59 -0.009364 0.010714 BFGS: 5 18:00:59 -0.011114 0.012892 BFGS: 6 18:00:59 -0.013231 0.015594 BFGS: 7 18:00:59 -0.015798 0.018951 BFGS: 8 18:00:59 -0.018922 0.023131 BFGS: 9 18:00:59 -0.022765 0.028624 BFGS: 10 18:00:59 -0.027490 0.035226 BFGS: 11 18:00:59 -0.033335 0.043679 BFGS: 12 18:00:59 -0.040585 0.054257 BFGS: 13 18:00:59 -0.049595 0.067487 BFGS: 14 18:00:59 -0.060838 0.084357 BFGS: 15 18:00:59 -0.074784 0.104186 BFGS: 16 18:00:59 -0.091935 0.127430 BFGS: 17 18:00:59 -0.112754 0.152876 BFGS: 18 18:00:59 -0.137306 0.176288 BFGS: 19 18:00:59 -0.164568 0.187516 BFGS: 20 18:00:59 -0.190726 0.163149 BFGS: 21 18:00:59 -0.205445 0.041192 BFGS: 22 18:00:59 -0.205494 0.026003 BFGS: 23 18:00:59 -0.205549 0.024937 BFGS: 24 18:00:59 -0.205566 0.025082 BFGS: 25 18:00:59 -0.205683 0.016845 BFGS: 26 18:01:00 -0.205719 0.006610 BFGS: 27 18:01:00 -0.205727 0.001345 BFGS: 28 18:01:00 -0.205727 0.000204 BFGS: 29 18:01:00 -0.205727 0.000012 BFGS: 30 18:01:00 -0.205727 0.000000 BFGS: 31 18:01:00 -0.205727 0.000000 Minimization converged after 31 steps. Maximum force component: 3.176766064695081e-33 eV/Angstrom Maximum stress component: 2.2671229936872982e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ar', 'Ar'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.0618390572520395, 2.5038611703534344e-16, 5.180035662748913e-36], [-1.0309195286260198, 1.7856050020952199, 6.712695772592021e-36], [7.560094210477284e-36, 1.637497703511934e-35, 3.3670362476243847]]) forces = [[-3.17676606e-33 1.83410674e-33 1.57429120e-69] [ 3.17676606e-33 -1.83410674e-33 -1.57429120e-69]] stress = [-2.26712299e-10 -2.26712299e-10 -1.16637424e-10 -6.40674289e-35 -3.69893473e-35 1.77496685e-25] energy per atom = -0.1028635103382363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0