element(s):
['Mg', 'Nd']
AFLOW prototype label:
A12B_tI26_139_fij_a
Parameter names:
['a', 'c/a', 'x3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['10.2719', '0.5773518', '0.64955982', '0.7121383']
model name:
MEAM_LAMMPS_KimLee_2017_MgNd__MO_059320827436_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Mg', 'Mg', 'Mg', 'Nd']
representative atom coordinates = [[0.25 0.25 0.25 ]
[0.64955982 0. 0. ]
[0.7121383 0.5 0. ]
[0. 0. 0. ]]
spacegroup = 139
cell = [[10.2719, 0, 0], [0, 10.2719, 0], [0, 0, 5.9305]]
=========================================
Step Time Energy fmax
BFGS: 0 12:40:33 -44.166566 0.1719
BFGS: 1 12:40:33 -44.170970 0.1622
BFGS: 2 12:40:33 -44.209182 0.1062
BFGS: 3 12:40:33 -44.209669 0.1061
BFGS: 4 12:40:33 -44.210923 0.1035
BFGS: 5 12:40:33 -44.214095 0.0934
BFGS: 6 12:40:33 -44.219774 0.0699
BFGS: 7 12:40:33 -44.225220 0.0620
BFGS: 8 12:40:34 -44.229897 0.0535
BFGS: 9 12:40:34 -44.232808 0.0572
BFGS: 10 12:40:34 -44.233232 0.0592
BFGS: 11 12:40:34 -44.233634 0.0600
BFGS: 12 12:40:34 -44.234162 0.0601
BFGS: 13 12:40:34 -44.235138 0.0594
BFGS: 14 12:40:34 -44.236043 0.0579
BFGS: 15 12:40:34 -44.236485 0.0563
BFGS: 16 12:40:34 -44.236637 0.0552
BFGS: 17 12:40:34 -44.236797 0.0537
BFGS: 18 12:40:34 -44.237167 0.0497
BFGS: 19 12:40:34 -44.237933 0.0403
BFGS: 20 12:40:34 -44.239166 0.0281
BFGS: 21 12:40:34 -44.240307 0.0216
BFGS: 22 12:40:34 -44.240787 0.0073
BFGS: 23 12:40:34 -44.240846 0.0012
BFGS: 24 12:40:34 -44.240849 0.0001
BFGS: 25 12:40:34 -44.240849 0.0000
BFGS: 26 12:40:34 -44.240849 0.0000
BFGS: 27 12:40:34 -44.240849 0.0000
BFGS: 28 12:40:34 -44.240849 0.0000
Minimization converged after 28 steps.
Maximum force component: 9.092725988785841e-10 eV/Angstrom
Maximum stress component: 2.8272523310306996e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Nd', 'Nd']
basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 7.50000000e-01 7.50000000e-01]
[2.50000000e-01 2.50000000e-01 7.50000000e-01]
[7.50000000e-01 7.50000000e-01 7.50000000e-01]
[6.44962139e-01 0.00000000e+00 1.00000000e+00]
[3.55037861e-01 0.00000000e+00 1.00000000e+00]
[0.00000000e+00 6.44962139e-01 1.00000000e+00]
[2.35101481e-37 3.55037861e-01 1.00000000e+00]
[1.44962139e-01 5.00000000e-01 5.00000000e-01]
[8.55037861e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.44962139e-01 5.00000000e-01]
[5.00000000e-01 8.55037861e-01 5.00000000e-01]
[7.13690608e-01 5.00000000e-01 1.00000000e+00]
[2.86309392e-01 5.00000000e-01 1.00000000e+00]
[5.00000000e-01 7.13690608e-01 1.00000000e+00]
[5.00000000e-01 2.86309392e-01 1.00000000e+00]
[2.13690608e-01 0.00000000e+00 5.00000000e-01]
[7.86309392e-01 0.00000000e+00 5.00000000e-01]
[6.97256276e-38 2.13690608e-01 5.00000000e-01]
[1.59495782e-37 7.86309392e-01 5.00000000e-01]
[3.63468838e-85 1.82740443e-48 1.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[10.390322045633662, -1.311034513634427e-36, 5.112860322692372e-32], [-2.0666242383570957e-36, 10.390322045633665, 7.912131375051138e-18], [-4.741391597055286e-33, 4.555734377326639e-18, 5.873998413692937]])
forces = [[ 1.60088259e-32 -1.04057368e-31 -3.98214412e-31]
[ 1.32072814e-31 3.93076331e-49 5.06818343e-31]
[-1.12061781e-31 2.08114737e-31 3.34862119e-31]
[ 3.76207408e-31 1.92105911e-31 -3.62013102e-31]
[ 4.00220647e-32 -1.90104807e-31 5.05687052e-31]
[-3.60198582e-32 1.28070607e-31 -6.15422273e-31]
[-1.48081639e-31 3.52194170e-31 1.67431060e-31]
[ 2.36130182e-31 1.96538166e-49 2.53409171e-31]
[-5.91114064e-10 -1.60088259e-32 1.69693641e-33]
[ 5.91114064e-10 3.20176518e-32 1.41411371e-34]
[ 3.00165485e-32 -5.91114064e-10 -4.50129998e-28]
[-1.40077227e-32 5.91114064e-10 4.50129998e-28]
[-5.91114064e-10 7.45858440e-47 -2.90874877e-42]
[ 5.91114064e-10 -7.45858440e-47 2.90874877e-42]
[ 1.60088259e-32 -5.91114064e-10 -4.50128867e-28]
[-2.40132388e-32 5.91114064e-10 4.50128867e-28]
[-9.09272599e-10 1.14730588e-46 -4.47434042e-42]
[ 9.09272599e-10 -1.14730808e-46 -2.82822731e-34]
[ 4.80264777e-32 -9.09272599e-10 -6.92400170e-28]
[ 8.00441294e-32 9.09272599e-10 6.92400735e-28]
[-9.09272599e-10 1.14730588e-46 -4.47434042e-42]
[ 9.09272599e-10 9.60529553e-32 4.47434050e-42]
[ 9.05499214e-32 -9.09272599e-10 -6.92402432e-28]
[ 1.02056265e-31 9.09272599e-10 6.92402432e-28]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [ 2.82725233e-11 2.82725233e-11 1.04195390e-11 -2.47085186e-27
5.04891007e-35 -7.30945785e-51]
energy per atom = -1.7015711062566405
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0