element(s): ['Rb'] AFLOW prototype label: A_oF16_70_e Parameter names: ['a', 'b/a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.1117', '0.99811825', '0.23506723', '0.75205175'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0.87294825 0. 0. ]] spacegroup = 70 cell = [[17.1117, 0, 0], [0, 17.0795, 0], [0, 0, 4.0224]] ========================================= Step Time Energy fmax BFGS: 0 09:44:18 -41.786467 4.399350 BFGS: 1 09:44:18 -42.199085 3.966728 BFGS: 2 09:44:18 -42.611060 3.553489 BFGS: 3 09:44:18 -43.022382 3.163055 BFGS: 4 09:44:18 -43.432268 2.827824 BFGS: 5 09:44:18 -43.839539 2.788230 BFGS: 6 09:44:18 -44.213715 2.742994 BFGS: 7 09:44:18 -44.558791 2.691835 BFGS: 8 09:44:18 -44.878429 2.634418 BFGS: 9 09:44:18 -45.175324 2.570437 BFGS: 10 09:44:18 -45.451478 2.499615 BFGS: 11 09:44:18 -45.708522 2.425402 BFGS: 12 09:44:18 -45.947442 2.340184 BFGS: 13 09:44:18 -46.169195 2.248188 BFGS: 14 09:44:18 -46.374463 2.147719 BFGS: 15 09:44:18 -46.563634 2.039313 BFGS: 16 09:44:18 -46.737060 1.922773 BFGS: 17 09:44:19 -46.894991 1.797898 BFGS: 18 09:44:19 -47.037591 1.664468 BFGS: 19 09:44:19 -47.164973 1.523060 BFGS: 20 09:44:19 -47.277267 1.375106 BFGS: 21 09:44:19 -47.374501 1.214464 BFGS: 22 09:44:19 -47.456420 1.044026 BFGS: 23 09:44:19 -47.522905 0.863310 BFGS: 24 09:44:19 -47.573810 0.671708 BFGS: 25 09:44:19 -47.608997 0.468396 BFGS: 26 09:44:19 -47.628433 0.252080 BFGS: 27 09:44:19 -47.633229 0.207787 BFGS: 28 09:44:19 -47.634312 0.201958 BFGS: 29 09:44:19 -47.638542 0.146696 BFGS: 30 09:44:19 -47.639363 0.119684 BFGS: 31 09:44:19 -47.640594 0.063862 BFGS: 32 09:44:19 -47.641273 0.049665 BFGS: 33 09:44:19 -47.641577 0.039864 BFGS: 34 09:44:19 -47.641628 0.029483 BFGS: 35 09:44:19 -47.641656 0.021048 BFGS: 36 09:44:19 -47.641698 0.013803 BFGS: 37 09:44:19 -47.641730 0.006771 BFGS: 38 09:44:19 -47.641741 0.002315 BFGS: 39 09:44:19 -47.641742 0.000581 BFGS: 40 09:44:19 -47.641742 0.000042 BFGS: 41 09:44:19 -47.641742 0.000002 BFGS: 42 09:44:19 -47.641742 0.000000 BFGS: 43 09:44:19 -47.641742 0.000000 Minimization converged after 43 steps. Maximum force component: 6.219948779475806e-10 eV/Angstrom Maximum stress component: 1.6688011147633662e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[8.67407351e-01 6.87237754e-33 0.00000000e+00] [1.32592649e-01 1.66062938e-33 1.00000000e+00] [3.82592649e-01 2.50000000e-01 2.50000000e-01] [1.17407351e-01 2.50000000e-01 2.50000000e-01] [8.67407351e-01 5.00000000e-01 5.00000000e-01] [1.32592649e-01 5.00000000e-01 5.00000000e-01] [3.82592649e-01 7.50000000e-01 7.50000000e-01] [1.17407351e-01 7.50000000e-01 7.50000000e-01] [3.67407351e-01 9.36898024e-33 5.00000000e-01] [6.32592649e-01 7.05209610e-34 5.00000000e-01] [8.82592649e-01 2.50000000e-01 7.50000000e-01] [6.17407351e-01 2.50000000e-01 7.50000000e-01] [3.67407351e-01 5.00000000e-01 9.61831465e-33] [6.32592649e-01 5.00000000e-01 1.00000000e+00] [8.82592649e-01 7.50000000e-01 2.50000000e-01] [6.17407351e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([15.717749789151696, 15.997626620513037, 4.22381340416514]) forces = [[-6.21994878e-10 0.00000000e+00 2.60312599e-32] [ 6.21994878e-10 1.18311583e-30 -1.04125040e-31] [ 6.21994878e-10 7.88743889e-31 -1.04125040e-31] [-6.21994878e-10 3.94371944e-31 3.12375119e-31] [-6.21994878e-10 -7.88743889e-31 0.00000000e+00] [ 6.21994878e-10 -7.88743889e-31 0.00000000e+00] [ 6.21994878e-10 0.00000000e+00 -4.42531418e-31] [-6.21994878e-10 -1.18311583e-30 1.04125040e-31] [-6.21994878e-10 8.87336875e-31 -1.04125040e-31] [ 6.21994878e-10 -9.85929861e-31 5.20625198e-32] [ 6.21994878e-10 -7.88743889e-31 1.04125040e-31] [-6.21994878e-10 -1.18311583e-30 -1.04125040e-31] [-6.21994878e-10 7.88743889e-31 -2.08250079e-31] [ 6.21994878e-10 -3.94371944e-31 4.16500158e-31] [ 6.21994878e-10 6.90150903e-31 2.08250079e-31] [-6.21994878e-10 9.85929861e-31 -5.20625198e-32]] stress = [3.16349279e-12 1.06285202e-11 1.66880111e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -2.977608890745519 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0