element(s): ['Li'] AFLOW prototype label: A_cI16_220_c Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8469', '0.24794728'] model name: MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li'] representative atom coordinates = [[0.24794728 0.24794728 0.24794728]] spacegroup = 220 cell = [[6.8469, 0, 0], [0, 6.8469, 0], [0, 0, 6.8469]] ========================================= Step Time Energy fmax BFGS: 0 14:31:22 -26.297510 0.1032 BFGS: 1 14:31:22 -26.297969 0.1026 BFGS: 2 14:31:22 -26.312159 0.0847 BFGS: 3 14:31:22 -26.323681 0.0672 BFGS: 4 14:31:22 -26.332592 0.0501 BFGS: 5 14:31:22 -26.338973 0.0340 BFGS: 6 14:31:22 -26.343136 0.0217 BFGS: 7 14:31:22 -26.345898 0.0180 BFGS: 8 14:31:22 -26.349084 0.0296 BFGS: 9 14:31:22 -26.355136 0.0554 BFGS: 10 14:31:22 -26.365076 0.0732 BFGS: 11 14:31:22 -26.373632 0.0155 BFGS: 12 14:31:22 -26.373243 0.0405 BFGS: 13 14:31:22 -26.373887 0.0144 BFGS: 14 14:31:22 -26.373937 0.0134 BFGS: 15 14:31:22 -26.374225 0.0034 BFGS: 16 14:31:22 -26.374230 0.0002 BFGS: 17 14:31:22 -26.374230 0.0000 BFGS: 18 14:31:22 -26.374230 0.0000 BFGS: 19 14:31:22 -26.374230 0.0000 Minimization converged after 19 steps. Maximum force component: 1.1491705400804966e-11 eV/Angstrom Maximum stress component: 7.544120402854508e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 5.00000000e-01 3.56159546e-13] [3.56159546e-13 1.00000000e+00 5.00000000e-01] [5.00000000e-01 3.55715457e-13 1.00000000e+00] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [3.56381591e-13 3.55715457e-13 3.56381591e-13] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.064222084269289, -7.943831492706533e-33, -6.465149216070632e-33], [4.154625728603031e-32, 7.064222084269288, 4.1199458110551533e-17], [-4.570212767576195e-33, 4.1199458110551533e-17, 7.064222084269289]]) forces = [[-1.14917054e-11 -1.14917054e-11 -1.14917054e-11] [ 1.14917054e-11 1.14917054e-11 -1.14917054e-11] [ 1.14917054e-11 -1.14917054e-11 1.14917054e-11] [-1.14917054e-11 1.14917054e-11 1.14917054e-11] [-1.14917054e-11 -1.14917054e-11 -1.14917054e-11] [ 1.14917054e-11 1.14917054e-11 -1.14917054e-11] [-1.14917054e-11 1.14917054e-11 1.14917054e-11] [ 1.14917054e-11 -1.14917054e-11 1.14917054e-11] [-1.14917054e-11 -1.14917054e-11 -1.14917054e-11] [ 1.14917054e-11 1.14917054e-11 -1.14917054e-11] [ 1.14917054e-11 -1.14917054e-11 1.14917054e-11] [-1.14917054e-11 1.14917054e-11 1.14917054e-11] [-1.14917054e-11 -1.14917054e-11 -1.14917054e-11] [ 1.14917054e-11 1.14917054e-11 -1.14917054e-11] [-1.14917054e-11 1.14917054e-11 1.14917054e-11] [ 1.14917054e-11 -1.14917054e-11 1.14917054e-11]] stress = [ 7.54412040e-12 7.54412040e-12 7.54412040e-12 9.26561377e-29 -4.11661755e-35 3.66896880e-51] energy per atom = -1.648389373491979 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_cI16_220_c, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.