element(s):
['Al', 'N']
AFLOW prototype label:
AB_oC8_63_c_c
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'y2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.3189', '1.7255416', '1.2628883', '0.3335729', '0.667681']
model name:
MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'N']
representative atom coordinates = [[0. 0.3335729 0.25 ]
[0. 0.667681 0.25 ]]
spacegroup = 63
cell = [[3.3189, 0, 0], [0, 5.7269, 0], [0, 0, 4.1914]]
=========================================
Step Time Energy fmax
BFGS: 0 14:35:42 -45.726542 0.938634
BFGS: 1 14:35:42 -45.740730 0.915416
BFGS: 2 14:35:42 -45.790094 0.819440
BFGS: 3 14:35:42 -45.833526 0.707669
BFGS: 4 14:35:42 -45.870364 0.578750
BFGS: 5 14:35:42 -45.899851 0.431306
BFGS: 6 14:35:42 -45.921208 0.266749
BFGS: 7 14:35:42 -45.933746 0.120487
BFGS: 8 14:35:42 -45.937149 0.097379
BFGS: 9 14:35:42 -45.937667 0.089822
BFGS: 10 14:35:42 -45.939546 0.031416
BFGS: 11 14:35:42 -45.939626 0.025560
BFGS: 12 14:35:42 -45.939887 0.007162
BFGS: 13 14:35:42 -45.939895 0.002294
BFGS: 14 14:35:42 -45.939896 0.000551
BFGS: 15 14:35:42 -45.939896 0.000235
BFGS: 16 14:35:42 -45.939896 0.000255
BFGS: 17 14:35:42 -45.939896 0.000269
BFGS: 18 14:35:42 -45.939896 0.000395
BFGS: 19 14:35:42 -45.939896 0.000557
BFGS: 20 14:35:42 -45.939896 0.000915
BFGS: 21 14:35:42 -45.939896 0.001648
BFGS: 22 14:35:42 -45.939897 0.003065
BFGS: 23 14:35:42 -45.939899 0.006519
BFGS: 24 14:35:42 -45.939909 0.021432
BFGS: 25 14:35:42 -45.939919 0.020901
BFGS: 26 14:35:42 -45.939942 0.019164
BFGS: 27 14:35:42 -45.939957 0.013190
BFGS: 28 14:35:42 -45.939992 0.002022
BFGS: 29 14:35:42 -45.939993 0.000701
BFGS: 30 14:35:42 -45.939993 0.000194
BFGS: 31 14:35:42 -45.939993 0.000002
BFGS: 32 14:35:42 -45.939993 0.000000
BFGS: 33 14:35:42 -45.939993 0.000000
BFGS: 34 14:35:43 -45.939993 0.000000
Minimization converged after 34 steps.
Maximum force component: 8.646264693795702e-12 eV/Angstrom
Maximum stress component: 5.298680285536895e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'N', 'N', 'N', 'N']
basis = [[2.19400943e-51 3.30794727e-01 2.50000000e-01]
[3.38427579e-36 6.69205273e-01 7.50000000e-01]
[5.00000000e-01 8.30794727e-01 2.50000000e-01]
[5.00000000e-01 1.69205273e-01 7.50000000e-01]
[6.96113061e-38 6.69267075e-01 2.50000000e-01]
[0.00000000e+00 3.30732925e-01 7.50000000e-01]
[5.00000000e-01 1.69267075e-01 2.50000000e-01]
[5.00000000e-01 8.30732925e-01 7.50000000e-01]]
cellpar = Cell([[3.4071817048164044, 1.0701791714678507e-36, 0.0], [-1.1244688387688828e-36, 5.740750443111114, 0.0], [0.0, 0.0, 4.0096807873998745]])
forces = [[ 4.19967569e-32 2.47308814e-12 -3.95385052e-31]
[-8.39935139e-32 -2.47308814e-12 3.95385052e-31]
[ 4.19967569e-32 2.47308814e-12 -3.95385052e-31]
[-6.29951354e-32 -2.47308814e-12 3.95385052e-31]
[-8.39935139e-32 -8.64626469e-12 -3.95385052e-31]
[-5.51207435e-32 8.64626469e-12 3.95385052e-31]
[-9.44927031e-32 -8.64626469e-12 -1.97692526e-31]
[-5.77455408e-32 8.64626469e-12 0.00000000e+00]]
stress = [-5.29868029e-13 1.86615730e-13 -1.30425300e-14 0.00000000e+00
0.00000000e+00 -2.07558302e-49]
energy per atom = -5.7424990885422895
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0