element(s): ['Xe'] 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: ['4.7871', '1.7078398'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Xe'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[4.7871, 0, 0], [-2.39355, 4.1457502104565, 0], [0, 0, 8.1756]] ========================================= Step Time Energy fmax BFGS: 0 15:14:18 -0.022596 0.024108 BFGS: 1 15:14:18 -0.022620 0.024135 BFGS: 2 15:14:18 -0.026372 0.028583 BFGS: 3 15:14:18 -0.030816 0.033963 BFGS: 4 15:14:18 -0.036100 0.040879 BFGS: 5 15:14:18 -0.042448 0.048892 BFGS: 6 15:14:18 -0.050041 0.058650 BFGS: 7 15:14:18 -0.059153 0.070790 BFGS: 8 15:14:18 -0.070183 0.085579 BFGS: 9 15:14:18 -0.083481 0.103282 BFGS: 10 15:14:18 -0.099594 0.126098 BFGS: 11 15:14:18 -0.119156 0.151929 BFGS: 12 15:14:18 -0.142692 0.182117 BFGS: 13 15:14:18 -0.170874 0.216120 BFGS: 14 15:14:18 -0.204260 0.252367 BFGS: 15 15:14:18 -0.243017 0.284958 BFGS: 16 15:14:18 -0.286316 0.319552 BFGS: 17 15:14:18 -0.330874 0.350551 BFGS: 18 15:14:18 -0.368349 0.345919 BFGS: 19 15:14:18 -0.379854 0.256866 BFGS: 20 15:14:18 -0.382627 0.282774 BFGS: 21 15:14:18 -0.384840 0.268101 BFGS: 22 15:14:18 -0.395673 0.108710 BFGS: 23 15:14:18 -0.397414 0.065757 BFGS: 24 15:14:18 -0.397823 0.006891 BFGS: 25 15:14:18 -0.397834 0.001499 BFGS: 26 15:14:18 -0.397834 0.000022 BFGS: 27 15:14:18 -0.397834 0.000001 BFGS: 28 15:14:18 -0.397834 0.000000 BFGS: 29 15:14:18 -0.397834 0.000000 Minimization converged after 29 steps. Maximum force component: 2.9719713965419417e-33 eV/Angstrom Maximum stress component: 6.130384799501637e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Xe', 'Xe'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.7231807786917805, -6.647980061590097e-17, 4.429027715122734e-36], [-1.3615903893458903, 2.358343733444572, 5.734641256714725e-36], [7.52693688618955e-36, 2.3359165968095976e-35, 4.44702429766935]]) forces = [[-1.74821847e-34 -2.11960225e-33 -7.42877397e-69] [ 2.97197140e-33 -2.72520289e-33 -4.35204450e-69]] stress = [ 6.13038480e-12 6.13038480e-12 -4.18137572e-12 -3.67277120e-35 -4.24095088e-35 2.02080725e-28] energy per atom = -0.19891717329934558 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0