element(s):
['Al', 'Mg', 'Zn']
AFLOW prototype label:
A4B2C3_hP18_194_ef_f_h
Parameter names:
['a', 'c/a', 'z1', 'z2', 'z3', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0071', '2.902079', '0.089745926', '0.56560905', '0.13972805', '0.83192642']
model name:
MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Mg', 'Zn']
representative atom coordinates = [[0. 0. 0.08974593]
[0.33333333 0.66666667 0.56560905]
[0.33333333 0.66666667 0.13972805]
[0.83192642 0.66385284 0.25 ]]
spacegroup = 194
cell = [[5.0071, 0, 0], [-2.50355, 4.3362757992891, 0], [0, 0, 14.531]]
=========================================
Step Time Energy fmax
BFGS: 0 13:53:07 -39.994950 0.8553
BFGS: 1 13:53:07 -40.091780 0.7910
BFGS: 2 13:53:07 -40.221134 0.5481
BFGS: 3 13:53:07 -40.287819 0.6688
BFGS: 4 13:53:07 -40.343221 0.3568
BFGS: 5 13:53:07 -40.366318 0.2607
BFGS: 6 13:53:07 -40.383490 0.2629
BFGS: 7 13:53:07 -40.398321 0.2673
BFGS: 8 13:53:07 -40.413932 0.2701
BFGS: 9 13:53:07 -40.431431 0.3247
BFGS: 10 13:53:07 -40.449160 0.2350
BFGS: 11 13:53:07 -40.457900 0.1473
BFGS: 12 13:53:07 -40.461437 0.1261
BFGS: 13 13:53:07 -40.463750 0.1114
BFGS: 14 13:53:07 -40.468234 0.1258
BFGS: 15 13:53:07 -40.474385 0.1980
BFGS: 16 13:53:07 -40.480664 0.1814
BFGS: 17 13:53:07 -40.483615 0.0851
BFGS: 18 13:53:07 -40.484174 0.0398
BFGS: 19 13:53:07 -40.484232 0.0403
BFGS: 20 13:53:07 -40.484273 0.0395
BFGS: 21 13:53:07 -40.484387 0.0365
BFGS: 22 13:53:07 -40.484618 0.0376
BFGS: 23 13:53:07 -40.485030 0.0477
BFGS: 24 13:53:07 -40.485454 0.0381
BFGS: 25 13:53:07 -40.485649 0.0148
BFGS: 26 13:53:07 -40.485681 0.0019
BFGS: 27 13:53:07 -40.485682 0.0001
BFGS: 28 13:53:07 -40.485682 0.0000
BFGS: 29 13:53:08 -40.485682 0.0000
BFGS: 30 13:53:08 -40.485682 0.0000
BFGS: 31 13:53:08 -40.485682 0.0000
BFGS: 32 13:53:08 -40.485682 0.0000
Minimization converged after 32 steps.
Maximum force component: 4.065312806442781e-09 eV/Angstrom
Maximum stress component: 6.214867780634342e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn']
basis = [[8.19734468e-35 3.93759996e-35 8.24390957e-02]
[0.00000000e+00 5.92833484e-35 5.82439096e-01]
[0.00000000e+00 0.00000000e+00 9.17560904e-01]
[0.00000000e+00 0.00000000e+00 4.17560904e-01]
[3.33333333e-01 6.66666667e-01 5.56570288e-01]
[6.66666667e-01 3.33333333e-01 5.65702882e-02]
[6.66666667e-01 3.33333333e-01 4.43429712e-01]
[3.33333333e-01 6.66666667e-01 9.43429712e-01]
[3.33333333e-01 6.66666667e-01 1.44080666e-01]
[6.66666667e-01 3.33333333e-01 6.44080666e-01]
[6.66666667e-01 3.33333333e-01 8.55919334e-01]
[3.33333333e-01 6.66666667e-01 3.55919334e-01]
[8.34408766e-01 6.68817531e-01 2.50000000e-01]
[3.31182469e-01 1.65591234e-01 2.50000000e-01]
[8.34408766e-01 1.65591234e-01 2.50000000e-01]
[1.65591234e-01 3.31182469e-01 7.50000000e-01]
[6.68817531e-01 8.34408766e-01 7.50000000e-01]
[1.65591234e-01 8.34408766e-01 7.50000000e-01]]
cellpar = Cell([[5.103910900347559, 1.4512355125581666e-18, -6.808040786339355e-37], [-2.5519554501737796, 4.420116498353293, 2.8587412178477634e-37], [-4.6245845795279664e-36, -5.9647909253388683e-36, 14.44831682589913]])
forces = [[ 8.38807453e-32 8.36917560e-46 -2.02718010e-09]
[ 6.29105590e-32 3.63214281e-32 -2.02718010e-09]
[-2.09701863e-32 -1.08964284e-31 2.02718010e-09]
[ 3.14552795e-32 -5.44821422e-32 2.02718010e-09]
[-6.27569322e-46 -8.09439147e-46 1.96067782e-09]
[-7.86381987e-32 -9.08035704e-33 1.96067782e-09]
[-1.57276397e-32 2.72410711e-32 -1.96067782e-09]
[-2.09701863e-32 8.09433184e-46 -1.96067782e-09]
[ 8.38807453e-32 -7.26428563e-32 -7.97476587e-10]
[-3.14552795e-32 3.29218409e-46 -7.97476587e-10]
[-3.93190993e-32 3.17812496e-32 7.97476587e-10]
[ 8.38807453e-32 -7.26428563e-32 7.97476587e-10]
[-7.60168975e-25 -4.06531281e-09 -3.56178509e-31]
[ 3.52066416e-09 2.03265640e-09 1.78089255e-31]
[-3.52066416e-09 2.03265640e-09 1.78089255e-31]
[ 4.96302966e-25 4.06531281e-09 -2.37452339e-31]
[-3.52066416e-09 -2.03265640e-09 4.94692318e-46]
[ 3.52066416e-09 -2.03265640e-09 -2.37452339e-31]]
stress = [-5.25422582e-11 -5.25422582e-11 6.21486778e-11 -5.14681099e-34
1.51547396e-45 -2.00831437e-28]
energy per atom = -2.2492045645130574
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0