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 16:53:36 -41.786467 4.3993 BFGS: 1 16:53:36 -42.199085 3.9667 BFGS: 2 16:53:36 -42.611060 3.5535 BFGS: 3 16:53:36 -43.022382 3.1631 BFGS: 4 16:53:36 -43.432268 2.8278 BFGS: 5 16:53:36 -43.839539 2.7882 BFGS: 6 16:53:36 -44.213715 2.7430 BFGS: 7 16:53:36 -44.558791 2.6918 BFGS: 8 16:53:36 -44.878429 2.6344 BFGS: 9 16:53:36 -45.175324 2.5704 BFGS: 10 16:53:36 -45.451478 2.4996 BFGS: 11 16:53:36 -45.708522 2.4254 BFGS: 12 16:53:36 -45.947442 2.3402 BFGS: 13 16:53:36 -46.169195 2.2482 BFGS: 14 16:53:36 -46.374463 2.1477 BFGS: 15 16:53:36 -46.563634 2.0393 BFGS: 16 16:53:36 -46.737060 1.9228 BFGS: 17 16:53:36 -46.894991 1.7979 BFGS: 18 16:53:36 -47.037591 1.6645 BFGS: 19 16:53:36 -47.164973 1.5231 BFGS: 20 16:53:36 -47.277267 1.3751 BFGS: 21 16:53:36 -47.374501 1.2145 BFGS: 22 16:53:36 -47.456420 1.0440 BFGS: 23 16:53:36 -47.522905 0.8633 BFGS: 24 16:53:36 -47.573810 0.6717 BFGS: 25 16:53:36 -47.608997 0.4684 BFGS: 26 16:53:36 -47.628433 0.2521 BFGS: 27 16:53:36 -47.633229 0.2078 BFGS: 28 16:53:36 -47.634312 0.2020 BFGS: 29 16:53:36 -47.638542 0.1467 BFGS: 30 16:53:36 -47.639363 0.1197 BFGS: 31 16:53:36 -47.640594 0.0639 BFGS: 32 16:53:36 -47.641273 0.0497 BFGS: 33 16:53:36 -47.641577 0.0399 BFGS: 34 16:53:36 -47.641628 0.0295 BFGS: 35 16:53:36 -47.641656 0.0210 BFGS: 36 16:53:36 -47.641698 0.0138 BFGS: 37 16:53:36 -47.641730 0.0068 BFGS: 38 16:53:36 -47.641741 0.0023 BFGS: 39 16:53:36 -47.641742 0.0006 BFGS: 40 16:53:36 -47.641742 0.0000 BFGS: 41 16:53:36 -47.641742 0.0000 BFGS: 42 16:53:37 -47.641742 0.0000 BFGS: 43 16:53:37 -47.641742 0.0000 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