element(s):
['Nb', 'Ni']
AFLOW prototype label:
AB3_cF16_225_a_bc
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8263']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Nb', 'Ni', 'Ni']
representative atom coordinates = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.25 0.25 0.25]]
spacegroup = 225
cell = [[5.8263, 0, 0], [0, 5.8263, 0], [0, 0, 5.8263]]
=========================================
Step Time Energy fmax
BFGS: 0 13:18:41 -267.449193 48.049236
BFGS: 1 13:18:41 -274.351783 44.029998
BFGS: 2 13:18:41 -280.667906 40.220274
BFGS: 3 13:18:41 -286.428182 36.616912
BFGS: 4 13:18:41 -291.664577 33.239244
BFGS: 5 13:18:42 -296.406540 30.017125
BFGS: 6 13:18:42 -300.678543 26.971579
BFGS: 7 13:18:42 -304.506395 24.093669
BFGS: 8 13:18:42 -307.914600 21.374912
BFGS: 9 13:18:42 -310.932145 18.853855
BFGS: 10 13:18:42 -313.576587 16.428675
BFGS: 11 13:18:43 -315.867557 14.139717
BFGS: 12 13:18:43 -317.824968 11.980091
BFGS: 13 13:18:43 -319.467724 9.943254
BFGS: 14 13:18:44 -320.813773 8.022993
BFGS: 15 13:18:44 -321.880155 6.213408
BFGS: 16 13:18:44 -322.683048 4.508894
BFGS: 17 13:18:44 -323.237810 2.904129
BFGS: 18 13:18:45 -323.559021 1.394057
BFGS: 19 13:18:45 -323.660212 0.079901
BFGS: 20 13:18:45 -323.660558 0.002390
BFGS: 21 13:18:45 -323.660558 0.000004
BFGS: 22 13:18:45 -323.660558 0.000000
Minimization converged after 22 steps.
Maximum force component: 4.625325541985093e-29 eV/Angstrom
Maximum stress component: 1.656525356619753e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.33034314e-48 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 0.00000000e+00 4.43447713e-49]
[1.33034314e-48 5.00000000e-01 0.00000000e+00]
[8.86895425e-49 2.49638869e-34 5.00000000e-01]
[2.50000000e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-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]
[2.50000000e-01 7.50000000e-01 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 2.50000000e-01]]
cellpar = Cell([[6.171891262682488, -6.095045739147096e-32, 4.7184371435285475e-32], [-1.257474130256343e-32, 6.171891262682488, 2.6831978851699616e-17], [2.834357875108676e-32, 2.683197885169966e-17, 6.171891262682488]])
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]
[ 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]
[-6.08595466e-30 -4.62532554e-29 1.46570075e-29]
[ 7.86102477e-31 3.90008261e-29 -5.02091259e-30]
[ 1.00164670e-30 -3.36756158e-29 -6.49168497e-30]
[ 7.30314559e-30 3.22048434e-29 -1.42005609e-29]
[ 9.33179715e-30 -3.32698855e-29 -1.09547184e-29]
[-9.66145302e-30 4.22466686e-29 -6.08595466e-30]
[-1.21719093e-29 2.94661638e-29 -4.58982414e-30]
[ 4.58982414e-30 -4.21959523e-29 2.66260516e-30]]
stress = [-1.65652536e-11 -1.65652536e-11 -1.65652536e-11 -2.05968036e-27
-4.31442242e-34 -5.22940863e-50]
energy per atom = -20.228784894912078
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0