element(s):
['Ni', 'Zr']
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:
['3.3053', '3.001543', '1.2247602', '0.41796063', '0.13948881']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Zr']
representative atom coordinates = [[0. 0.41796063 0.25 ]
[0. 0.13948881 0.25 ]]
spacegroup = 63
cell = [[3.3053, 0, 0], [0, 9.921, 0], [0, 0, 4.0482]]
=========================================
Step Time Energy fmax
BFGS: 0 14:37:52 -141.874428 50.261464
BFGS: 1 14:37:52 -149.295282 40.645378
BFGS: 2 14:37:52 -154.518576 35.116985
BFGS: 3 14:37:52 -159.476250 28.283714
BFGS: 4 14:37:52 -162.921341 23.217641
BFGS: 5 14:37:52 -165.311943 19.151568
BFGS: 6 14:37:52 -167.026826 15.787927
BFGS: 7 14:37:52 -168.264663 12.933073
BFGS: 8 14:37:52 -169.167724 10.520692
BFGS: 9 14:37:52 -169.821004 8.402664
BFGS: 10 14:37:52 -170.291156 6.571898
BFGS: 11 14:37:52 -170.621841 4.983631
BFGS: 12 14:37:52 -170.848059 3.620962
BFGS: 13 14:37:52 -170.997668 2.465252
BFGS: 14 14:37:52 -171.093860 1.504273
BFGS: 15 14:37:52 -171.155733 0.729187
BFGS: 16 14:37:53 -171.198718 1.087418
BFGS: 17 14:37:53 -171.233813 1.438835
BFGS: 18 14:37:53 -171.266454 1.666210
BFGS: 19 14:37:53 -171.299065 1.783840
BFGS: 20 14:37:53 -171.331837 1.805385
BFGS: 21 14:37:53 -171.364070 1.739045
BFGS: 22 14:37:53 -171.394897 1.597196
BFGS: 23 14:37:53 -171.422670 1.355048
BFGS: 24 14:37:53 -171.446314 1.017767
BFGS: 25 14:37:53 -171.462848 0.497854
BFGS: 26 14:37:53 -171.467942 0.234880
BFGS: 27 14:37:53 -171.469797 0.136570
BFGS: 28 14:37:53 -171.470206 0.048970
BFGS: 29 14:37:53 -171.470248 0.020807
BFGS: 30 14:37:53 -171.470259 0.007432
BFGS: 31 14:37:53 -171.470263 0.002762
BFGS: 32 14:37:53 -171.470263 0.001160
BFGS: 33 14:37:53 -171.470263 0.000299
BFGS: 34 14:37:53 -171.470263 0.000057
BFGS: 35 14:37:53 -171.470263 0.000008
BFGS: 36 14:37:53 -171.470263 0.000002
BFGS: 37 14:37:53 -171.470263 0.000000
BFGS: 38 14:37:53 -171.470263 0.000000
Minimization converged after 38 steps.
Maximum force component: 1.3063606668314333e-09 eV/Angstrom
Maximum stress component: 1.6157989326786826e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr']
basis = [[1.68518870e-34 4.33345100e-01 2.50000000e-01]
[1.76029354e-34 5.66654900e-01 7.50000000e-01]
[5.00000000e-01 9.33345100e-01 2.50000000e-01]
[5.00000000e-01 6.66549005e-02 7.50000000e-01]
[0.00000000e+00 1.48317899e-01 2.50000000e-01]
[4.41986163e-36 8.51682101e-01 7.50000000e-01]
[5.00000000e-01 6.48317899e-01 2.50000000e-01]
[5.00000000e-01 3.51682101e-01 7.50000000e-01]]
cellpar = Cell([[3.8216089905370247, 2.075830932769788e-35, 0.0], [-5.847173739079669e-35, 10.166956213843022, 0.0], [0.0, 0.0, 3.915356348928328]])
forces = [[ 7.11049387e-45 -1.23635936e-09 3.08867155e-30]
[-7.11049387e-45 1.23635936e-09 -3.08867155e-30]
[ 7.11049387e-45 -1.23635936e-09 0.00000000e+00]
[-7.11049387e-45 1.23635936e-09 0.00000000e+00]
[-1.88419870e-31 1.30636067e-09 -1.54433578e-30]
[ 3.76839741e-31 -1.30636067e-09 3.08867155e-30]
[-3.76839741e-31 1.30636067e-09 -1.54433578e-30]
[ 3.76839741e-31 -1.30636067e-09 1.54433578e-30]]
stress = [-1.61579893e-10 -7.55796962e-11 -1.23679450e-10 0.00000000e+00
0.00000000e+00 2.14717715e-45]
energy per atom = -21.433782913346946
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0