element(s): ['Sm'] AFLOW prototype label: A_oC8_63_ac Parameter names: ['a', 'b/a', 'c/a', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.8076', '1.743618', '3.3260584', '0.66615593'] model name: EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sm', 'Sm'] representative atom coordinates = [[0. 0. 0. ] [0. 0.66615593 0.25 ]] spacegroup = 63 cell = [[3.8076, 0, 0], [0, 6.639, 0], [0, 0, 12.6643]] ========================================= Step Time Energy fmax BFGS: 0 12:53:13 -37.469795 0.868828 BFGS: 1 12:53:13 -37.491537 0.842448 BFGS: 2 12:53:13 -37.567321 0.734377 BFGS: 3 12:53:13 -37.625463 0.621923 BFGS: 4 12:53:13 -37.666615 0.504151 BFGS: 5 12:53:13 -37.691745 0.380576 BFGS: 6 12:53:13 -37.702730 0.252263 BFGS: 7 12:53:13 -37.705245 0.216539 BFGS: 8 12:53:13 -37.710594 0.245139 BFGS: 9 12:53:13 -37.719240 0.237192 BFGS: 10 12:53:13 -37.729128 0.180287 BFGS: 11 12:53:13 -37.735653 0.063318 BFGS: 12 12:53:13 -37.736545 0.016193 BFGS: 13 12:53:14 -37.736612 0.006926 BFGS: 14 12:53:14 -37.736615 0.006263 BFGS: 15 12:53:14 -37.736618 0.005419 BFGS: 16 12:53:14 -37.736625 0.004183 BFGS: 17 12:53:14 -37.736633 0.003377 BFGS: 18 12:53:14 -37.736637 0.001489 BFGS: 19 12:53:14 -37.736638 0.000450 BFGS: 20 12:53:14 -37.736638 0.000220 BFGS: 21 12:53:14 -37.736638 0.000186 BFGS: 22 12:53:14 -37.736638 0.000215 BFGS: 23 12:53:14 -37.736638 0.000259 BFGS: 24 12:53:14 -37.736638 0.000327 BFGS: 25 12:53:15 -37.736638 0.000491 BFGS: 26 12:53:15 -37.736638 0.000870 BFGS: 27 12:53:15 -37.736639 0.001203 BFGS: 28 12:53:15 -37.736640 0.001136 BFGS: 29 12:53:15 -37.736641 0.000569 BFGS: 30 12:53:15 -37.736641 0.000107 BFGS: 31 12:53:15 -37.736641 0.000003 BFGS: 32 12:53:15 -37.736641 0.000001 BFGS: 33 12:53:15 -37.736641 0.000000 BFGS: 34 12:53:15 -37.736641 0.000000 Minimization converged after 34 steps. Maximum force component: 2.6653943763218183e-10 eV/Angstrom Maximum stress component: 2.0779417654090363e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.5 0.5 0.5 ] [0. 0.66666667 0.25 ] [0. 0.33333333 0.75 ] [0.5 0.16666667 0.25 ] [0.5 0.83333333 0.75 ]] cellpar = Cell([[3.775447377537929, 1.3991486942936317e-37, 0.0], [3.703110885870515e-36, 6.539266681610734, 0.0], [0.0, 0.0, 11.981009419758617]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.50938192e-46 2.66539438e-10 0.00000000e+00] [-1.50938192e-46 -2.66539438e-10 -3.69193357e-32] [ 1.50938192e-46 2.66539438e-10 0.00000000e+00] [-1.50938192e-46 -2.66539438e-10 1.10758007e-31]] stress = [-2.07794177e-11 1.73587575e-11 2.38318665e-12 0.00000000e+00 0.00000000e+00 4.12573324e-47] energy per atom = -4.717080088089649 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_63_ac, while relaxed is A_hP4_194_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.