element(s): ['Al', 'Mg'] AFLOW prototype label: A12B17_cI58_217_g_acg Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.5255', '0.67239686', '0.090442832', '0.72399288', '0.35667725', '0.95944082'] model name: MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg'] representative atom coordinates = [[0.09044283 0.09044283 0.72399288] [0. 0. 0. ] [0.17239686 0.17239686 0.17239686] [0.35667725 0.35667725 0.95944082]] spacegroup = 217 cell = [[10.5255, 0, 0], [0, 10.5255, 0], [0, 0, 10.5255]] ========================================= Step Time Energy fmax BFGS: 0 13:40:01 -134.287378 0.1662 BFGS: 1 13:40:01 -134.297473 0.1597 BFGS: 2 13:40:01 -134.360035 0.0796 BFGS: 3 13:40:02 -134.361812 0.0713 BFGS: 4 13:40:02 -134.369082 0.0527 BFGS: 5 13:40:03 -134.373525 0.0486 BFGS: 6 13:40:03 -134.375885 0.0466 BFGS: 7 13:40:03 -134.376574 0.0466 BFGS: 8 13:40:04 -134.377322 0.0464 BFGS: 9 13:40:04 -134.378641 0.0453 BFGS: 10 13:40:04 -134.380360 0.0424 BFGS: 11 13:40:05 -134.381610 0.0388 BFGS: 12 13:40:05 -134.382126 0.0366 BFGS: 13 13:40:06 -134.382441 0.0353 BFGS: 14 13:40:06 -134.383002 0.0331 BFGS: 15 13:40:06 -134.384058 0.0287 BFGS: 16 13:40:06 -134.385519 0.0222 BFGS: 17 13:40:06 -134.386637 0.0168 BFGS: 18 13:40:06 -134.387066 0.0152 BFGS: 19 13:40:06 -134.387218 0.0153 BFGS: 20 13:40:06 -134.387414 0.0153 BFGS: 21 13:40:06 -134.387826 0.0143 BFGS: 22 13:40:06 -134.388453 0.0124 BFGS: 23 13:40:06 -134.389029 0.0100 BFGS: 24 13:40:06 -134.389278 0.0086 BFGS: 25 13:40:07 -134.389352 0.0074 BFGS: 26 13:40:07 -134.389405 0.0060 BFGS: 27 13:40:07 -134.389487 0.0047 BFGS: 28 13:40:07 -134.389557 0.0028 BFGS: 29 13:40:07 -134.389585 0.0010 BFGS: 30 13:40:07 -134.389589 0.0002 BFGS: 31 13:40:07 -134.389589 0.0000 BFGS: 32 13:40:07 -134.389589 0.0000 BFGS: 33 13:40:07 -134.389589 0.0000 BFGS: 34 13:40:07 -134.389589 0.0000 Minimization converged after 34 steps. Maximum force component: 1.5178712164717113e-09 eV/Angstrom Maximum stress component: 4.091156880760994e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[9.00736827e-02 9.00736827e-02 7.22465390e-01] [9.09926317e-01 9.09926317e-01 7.22465390e-01] [9.09926317e-01 9.00736827e-02 2.77534610e-01] [9.00736827e-02 9.09926317e-01 2.77534610e-01] [7.22465390e-01 9.00736827e-02 9.00736827e-02] [7.22465390e-01 9.09926317e-01 9.09926317e-01] [2.77534610e-01 9.09926317e-01 9.00736827e-02] [2.77534610e-01 9.00736827e-02 9.09926317e-01] [9.00736827e-02 7.22465390e-01 9.00736827e-02] [9.09926317e-01 7.22465390e-01 9.09926317e-01] [9.00736827e-02 2.77534610e-01 9.09926317e-01] [9.09926317e-01 2.77534610e-01 9.00736827e-02] [5.90073683e-01 5.90073683e-01 2.22465390e-01] [4.09926317e-01 4.09926317e-01 2.22465390e-01] [4.09926317e-01 5.90073683e-01 7.77534610e-01] [5.90073683e-01 4.09926317e-01 7.77534610e-01] [2.22465390e-01 5.90073683e-01 5.90073683e-01] [2.22465390e-01 4.09926317e-01 4.09926317e-01] [7.77534610e-01 4.09926317e-01 5.90073683e-01] [7.77534610e-01 5.90073683e-01 4.09926317e-01] [5.90073683e-01 2.22465390e-01 5.90073683e-01] [4.09926317e-01 2.22465390e-01 4.09926317e-01] [5.90073683e-01 7.77534610e-01 4.09926317e-01] [4.09926317e-01 7.77534610e-01 5.90073683e-01] [2.10958724e-17 2.10958724e-17 2.56793396e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.76151753e-01 1.76151753e-01 1.76151753e-01] [8.23848247e-01 8.23848247e-01 1.76151753e-01] [8.23848247e-01 1.76151753e-01 8.23848247e-01] [1.76151753e-01 8.23848247e-01 8.23848247e-01] [6.76151753e-01 6.76151753e-01 6.76151753e-01] [3.23848247e-01 3.23848247e-01 6.76151753e-01] [3.23848247e-01 6.76151753e-01 3.23848247e-01] [6.76151753e-01 3.23848247e-01 3.23848247e-01] [3.57640950e-01 3.57640950e-01 9.59937637e-01] [6.42359050e-01 6.42359050e-01 9.59937637e-01] [6.42359050e-01 3.57640950e-01 4.00623629e-02] [3.57640950e-01 6.42359050e-01 4.00623629e-02] [9.59937637e-01 3.57640950e-01 3.57640950e-01] [9.59937637e-01 6.42359050e-01 6.42359050e-01] [4.00623629e-02 6.42359050e-01 3.57640950e-01] [4.00623629e-02 3.57640950e-01 6.42359050e-01] [3.57640950e-01 9.59937637e-01 3.57640950e-01] [6.42359050e-01 9.59937637e-01 6.42359050e-01] [3.57640950e-01 4.00623629e-02 6.42359050e-01] [6.42359050e-01 4.00623629e-02 3.57640950e-01] [8.57640950e-01 8.57640950e-01 4.59937637e-01] [1.42359050e-01 1.42359050e-01 4.59937637e-01] [1.42359050e-01 8.57640950e-01 5.40062363e-01] [8.57640950e-01 1.42359050e-01 5.40062363e-01] [4.59937637e-01 8.57640950e-01 8.57640950e-01] [4.59937637e-01 1.42359050e-01 1.42359050e-01] [5.40062363e-01 1.42359050e-01 8.57640950e-01] [5.40062363e-01 8.57640950e-01 1.42359050e-01] [8.57640950e-01 4.59937637e-01 8.57640950e-01] [1.42359050e-01 4.59937637e-01 1.42359050e-01] [8.57640950e-01 5.40062363e-01 1.42359050e-01] [1.42359050e-01 5.40062363e-01 8.57640950e-01]] cellpar = Cell([[10.559624045546503, 1.6716868635506134e-32, -3.652014408212686e-32], [-4.5207292393370224e-32, 10.559624045546503, -1.8230600827837335e-18], [-1.6830359341606278e-32, -1.8230600827838005e-18, 10.559624045546503]]) forces = [[-1.51787122e-09 -1.51787122e-09 -1.07476318e-09] [ 1.51787122e-09 1.51787122e-09 -1.07476318e-09] [ 1.51787122e-09 -1.51787122e-09 1.07476318e-09] [-1.51787122e-09 1.51787122e-09 1.07476318e-09] [-1.07476318e-09 -1.51787122e-09 -1.51787122e-09] [-1.07476318e-09 1.51787122e-09 1.51787122e-09] [ 1.07476318e-09 1.51787122e-09 -1.51787122e-09] [ 1.07476318e-09 -1.51787122e-09 1.51787122e-09] [-1.51787122e-09 -1.07476318e-09 -1.51787122e-09] [ 1.51787122e-09 -1.07476318e-09 1.51787122e-09] [-1.51787122e-09 1.07476318e-09 1.51787122e-09] [ 1.51787122e-09 1.07476318e-09 -1.51787122e-09] [-1.51787122e-09 -1.51787122e-09 -1.07476318e-09] [ 1.51787122e-09 1.51787122e-09 -1.07476318e-09] [ 1.51787122e-09 -1.51787122e-09 1.07476318e-09] [-1.51787122e-09 1.51787122e-09 1.07476318e-09] [-1.07476318e-09 -1.51787122e-09 -1.51787122e-09] [-1.07476318e-09 1.51787122e-09 1.51787122e-09] [ 1.07476318e-09 1.51787122e-09 -1.51787122e-09] [ 1.07476318e-09 -1.51787122e-09 1.51787122e-09] [-1.51787122e-09 -1.07476318e-09 -1.51787122e-09] [ 1.51787122e-09 -1.07476318e-09 1.51787122e-09] [-1.51787122e-09 1.07476318e-09 1.51787122e-09] [ 1.51787122e-09 1.07476318e-09 -1.51787122e-09] [-2.16093954e-66 -2.34072400e-52 1.35580641e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.00186844e-10 -3.00186844e-10 -3.00186844e-10] [ 3.00186844e-10 3.00186844e-10 -3.00186844e-10] [ 3.00186844e-10 -3.00186844e-10 3.00186844e-10] [-3.00186844e-10 3.00186844e-10 3.00186844e-10] [-3.00186844e-10 -3.00186844e-10 -3.00186844e-10] [ 3.00186844e-10 3.00186844e-10 -3.00186844e-10] [ 3.00186844e-10 -3.00186844e-10 3.00186844e-10] [-3.00186844e-10 3.00186844e-10 3.00186844e-10] [ 1.19099493e-09 1.19099493e-09 -1.53332281e-10] [-1.19099493e-09 -1.19099493e-09 -1.53332281e-10] [-1.19099493e-09 1.19099493e-09 1.53332281e-10] [ 1.19099493e-09 -1.19099493e-09 1.53332281e-10] [-1.53332281e-10 1.19099493e-09 1.19099493e-09] [-1.53332281e-10 -1.19099493e-09 -1.19099493e-09] [ 1.53332281e-10 -1.19099493e-09 1.19099493e-09] [ 1.53332281e-10 1.19099493e-09 -1.19099493e-09] [ 1.19099493e-09 -1.53332281e-10 1.19099493e-09] [-1.19099493e-09 -1.53332281e-10 -1.19099493e-09] [ 1.19099493e-09 1.53332281e-10 -1.19099493e-09] [-1.19099493e-09 1.53332281e-10 1.19099493e-09] [ 1.19099493e-09 1.19099493e-09 -1.53332281e-10] [-1.19099493e-09 -1.19099493e-09 -1.53332281e-10] [-1.19099493e-09 1.19099493e-09 1.53332281e-10] [ 1.19099493e-09 -1.19099493e-09 1.53332281e-10] [-1.53332281e-10 1.19099493e-09 1.19099493e-09] [-1.53332281e-10 -1.19099493e-09 -1.19099493e-09] [ 1.53332281e-10 -1.19099493e-09 1.19099493e-09] [ 1.53332281e-10 1.19099493e-09 -1.19099493e-09] [ 1.19099493e-09 -1.53332281e-10 1.19099493e-09] [-1.19099493e-09 -1.53332281e-10 -1.19099493e-09] [ 1.19099493e-09 1.53332281e-10 -1.19099493e-09] [-1.19099493e-09 1.53332281e-10 1.19099493e-09]] stress = [-4.09115688e-11 -4.09115688e-11 -4.09115688e-11 1.03880869e-27 -2.03918256e-59 -1.51072259e-59] energy per atom = -2.317061875716774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0