element(s):
['Al', 'Sm']
AFLOW prototype label:
AB_oP16_57_cd_2d
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.9065', '2.0020317', '0.96588504', '0.92349194', '0.3432795', '0.8975176', '0.84347164', '0.98911595', '0.596241', '0.66495928']
model name:
EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Sm', 'Sm']
representative atom coordinates = [[0.92349194 0.25 0. ]
[0.3432795 0.8975176 0.25 ]
[0.84347164 0.98911595 0.25 ]
[0.596241 0.66495928 0.25 ]]
spacegroup = 57
cell = [[5.9065, 0, 0], [0, 11.825, 0], [0, 0, 5.705]]
=========================================
Step Time Energy fmax
BFGS: 0 15:43:38 -74.787729 0.469697
BFGS: 1 15:43:38 -74.818018 0.425960
BFGS: 2 15:43:38 -74.933108 0.214441
BFGS: 3 15:43:38 -74.938375 0.205801
BFGS: 4 15:43:38 -74.951565 0.178676
BFGS: 5 15:43:38 -74.968156 0.153736
BFGS: 6 15:43:38 -74.980589 0.151007
BFGS: 7 15:43:38 -74.985572 0.120259
BFGS: 8 15:43:38 -74.988372 0.111353
BFGS: 9 15:43:38 -74.992550 0.126661
BFGS: 10 15:43:38 -74.998202 0.113764
BFGS: 11 15:43:38 -75.002800 0.071744
BFGS: 12 15:43:38 -75.005099 0.077710
BFGS: 13 15:43:38 -75.006562 0.073711
BFGS: 14 15:43:38 -75.008275 0.060763
BFGS: 15 15:43:38 -75.010047 0.042331
BFGS: 16 15:43:38 -75.011007 0.037378
BFGS: 17 15:43:38 -75.011271 0.035809
BFGS: 18 15:43:39 -75.011378 0.034599
BFGS: 19 15:43:39 -75.011544 0.031592
BFGS: 20 15:43:39 -75.011779 0.025613
BFGS: 21 15:43:39 -75.012000 0.021848
BFGS: 22 15:43:39 -75.012129 0.019022
BFGS: 23 15:43:39 -75.012211 0.015101
BFGS: 24 15:43:39 -75.012298 0.014311
BFGS: 25 15:43:39 -75.012385 0.011162
BFGS: 26 15:43:39 -75.012436 0.009164
BFGS: 27 15:43:39 -75.012459 0.008615
BFGS: 28 15:43:39 -75.012477 0.007912
BFGS: 29 15:43:39 -75.012509 0.007102
BFGS: 30 15:43:39 -75.012550 0.006518
BFGS: 31 15:43:39 -75.012579 0.004944
BFGS: 32 15:43:39 -75.012588 0.004377
BFGS: 33 15:43:39 -75.012590 0.004112
BFGS: 34 15:43:39 -75.012592 0.003747
BFGS: 35 15:43:39 -75.012596 0.003130
BFGS: 36 15:43:39 -75.012603 0.003032
BFGS: 37 15:43:39 -75.012608 0.001818
BFGS: 38 15:43:39 -75.012610 0.001498
BFGS: 39 15:43:39 -75.012611 0.001367
BFGS: 40 15:43:39 -75.012611 0.001204
BFGS: 41 15:43:39 -75.012611 0.000958
BFGS: 42 15:43:39 -75.012612 0.000738
BFGS: 43 15:43:39 -75.012612 0.000550
BFGS: 44 15:43:39 -75.012612 0.000597
BFGS: 45 15:43:39 -75.012612 0.000510
BFGS: 46 15:43:40 -75.012612 0.000460
BFGS: 47 15:43:40 -75.012612 0.000381
BFGS: 48 15:43:40 -75.012612 0.000314
BFGS: 49 15:43:40 -75.012613 0.000341
BFGS: 50 15:43:40 -75.012613 0.000248
BFGS: 51 15:43:40 -75.012613 0.000089
BFGS: 52 15:43:40 -75.012613 0.000024
BFGS: 53 15:43:40 -75.012613 0.000002
BFGS: 54 15:43:40 -75.012613 0.000000
BFGS: 55 15:43:40 -75.012613 0.000000
Minimization converged after 55 steps.
Maximum force component: 2.9398985682705918e-09 eV/Angstrom
Maximum stress component: 1.930125430399436e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm', 'Sm']
basis = [[9.10098126e-01 2.50000000e-01 6.67634178e-36]
[8.99018743e-02 7.50000000e-01 5.00000000e-01]
[8.99018743e-02 7.50000000e-01 0.00000000e+00]
[9.10098126e-01 2.50000000e-01 5.00000000e-01]
[3.46469445e-01 9.01841531e-01 2.50000000e-01]
[6.53530555e-01 9.81584686e-02 7.50000000e-01]
[6.53530555e-01 4.01841531e-01 2.50000000e-01]
[3.46469445e-01 5.98158469e-01 7.50000000e-01]
[8.32448415e-01 9.86548853e-01 2.50000000e-01]
[1.67551585e-01 1.34511474e-02 7.50000000e-01]
[1.67551585e-01 4.86548853e-01 2.50000000e-01]
[8.32448415e-01 5.13451147e-01 7.50000000e-01]
[6.17324060e-01 6.66975306e-01 2.50000000e-01]
[3.82675940e-01 3.33024694e-01 7.50000000e-01]
[3.82675940e-01 1.66975306e-01 2.50000000e-01]
[6.17324060e-01 8.33024694e-01 7.50000000e-01]]
cellpar = Cell([[5.950581397222727, 1.3671094323192189e-36, 0.0], [2.85795307623651e-36, 11.647932308981684, 0.0], [0.0, 0.0, 5.75752829946804]])
forces = [[ 1.21128107e-09 1.07678888e-31 7.09670154e-32]
[-1.21128107e-09 -2.78284368e-46 0.00000000e+00]
[-1.21128107e-09 7.17859252e-32 -1.06450523e-31]
[ 1.21128107e-09 1.43571850e-31 7.09670154e-32]
[ 7.63538426e-10 2.75461937e-09 7.09670154e-32]
[-7.63538426e-10 -2.75461937e-09 -7.09670154e-32]
[-7.63538426e-10 2.75461937e-09 7.09670154e-32]
[ 7.63538426e-10 -2.75461937e-09 -3.54835077e-32]
[ 1.68741798e-09 -2.93989857e-09 -7.09670154e-32]
[-1.68741798e-09 2.93989857e-09 -7.09670154e-32]
[-1.68741798e-09 -2.93989857e-09 1.41934031e-31]
[ 1.68741798e-09 2.93989857e-09 -1.06450523e-31]
[ 1.83886253e-09 -7.47175889e-10 0.00000000e+00]
[-1.83886253e-09 7.47175889e-10 0.00000000e+00]
[-1.83886253e-09 -7.47175889e-10 0.00000000e+00]
[ 1.83886253e-09 7.47175889e-10 0.00000000e+00]]
stress = [ 1.39199432e-10 1.93012543e-10 1.28727547e-10 0.00000000e+00
0.00000000e+00 -1.42266356e-33]
energy per atom = -4.688288290836995
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0