element(s):
['Fe', 'Ti']
AFLOW prototype label:
A2B_oC24_63_acg_f
Parameter names:
['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0729', '1.7268821', '1.6082911', '0.83414724', '0.33486069', '0.060698188', '0.75214904', '0.58621228']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Fe', 'Fe', 'Ti']
representative atom coordinates = [[0. 0. 0. ]
[0. 0.83414724 0.25 ]
[0.25214904 0.08621228 0.25 ]
[0. 0.33486069 0.06069819]]
spacegroup = 63
cell = [[5.0729, 0, 0], [0, 8.7603, 0], [0, 0, 8.1587]]
=========================================
Step Time Energy fmax
BFGS: 0 09:39:50 -240.934879 2.1380
BFGS: 1 09:39:50 -241.116769 1.8311
BFGS: 2 09:39:50 -241.268788 1.5639
BFGS: 3 09:39:50 -241.428028 1.1320
BFGS: 4 09:39:50 -241.518140 0.6994
BFGS: 5 09:39:50 -241.557219 0.3058
BFGS: 6 09:39:50 -241.568280 0.3598
BFGS: 7 09:39:51 -241.578803 0.3618
BFGS: 8 09:39:51 -241.583694 0.2961
BFGS: 9 09:39:51 -241.586304 0.2187
BFGS: 10 09:39:51 -241.589030 0.1107
BFGS: 11 09:39:51 -241.591049 0.0829
BFGS: 12 09:39:51 -241.591674 0.0273
BFGS: 13 09:39:51 -241.591740 0.0061
BFGS: 14 09:39:51 -241.591743 0.0047
BFGS: 15 09:39:51 -241.591744 0.0049
BFGS: 16 09:39:51 -241.591746 0.0041
BFGS: 17 09:39:51 -241.591747 0.0022
BFGS: 18 09:39:51 -241.591748 0.0009
BFGS: 19 09:39:51 -241.591748 0.0002
BFGS: 20 09:39:51 -241.591748 0.0000
BFGS: 21 09:39:51 -241.591748 0.0000
BFGS: 22 09:39:51 -241.591748 0.0000
BFGS: 23 09:39:51 -241.591748 0.0000
BFGS: 24 09:39:51 -241.591748 0.0000
Minimization converged after 24 steps.
Maximum force component: 4.00890315274639e-09 eV/Angstrom
Maximum stress component: 7.914305039505143e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 0.00000000e+00 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[0.00000000e+00 8.31531992e-01 2.50000000e-01]
[0.00000000e+00 1.68468008e-01 7.50000000e-01]
[5.00000000e-01 3.31531992e-01 2.50000000e-01]
[5.00000000e-01 6.68468008e-01 7.50000000e-01]
[2.52702012e-01 8.42340040e-02 2.50000000e-01]
[7.47297988e-01 9.15765996e-01 7.50000000e-01]
[7.47297988e-01 8.42340040e-02 2.50000000e-01]
[2.52702012e-01 9.15765996e-01 7.50000000e-01]
[7.52702012e-01 5.84234004e-01 2.50000000e-01]
[2.47297988e-01 4.15765996e-01 7.50000000e-01]
[2.47297988e-01 5.84234004e-01 2.50000000e-01]
[7.52702012e-01 4.15765996e-01 7.50000000e-01]
[0.00000000e+00 3.33333333e-01 6.27172745e-02]
[0.00000000e+00 6.66666667e-01 5.62717274e-01]
[0.00000000e+00 3.33333333e-01 4.37282726e-01]
[5.66441088e-37 6.66666667e-01 9.37282726e-01]
[5.00000000e-01 8.33333333e-01 6.27172745e-02]
[5.00000000e-01 1.66666667e-01 5.62717274e-01]
[5.00000000e-01 8.33333333e-01 4.37282726e-01]
[5.00000000e-01 1.66666667e-01 9.37282726e-01]]
cellpar = Cell([[5.012873511324403, 1.867871856452338e-36, 0.0], [-8.20866849337699e-36, 8.682551613627274, 0.0], [0.0, 0.0, 8.160724962009098]])
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]
[-1.23576873e-31 -2.80257609e-10 8.04709610e-31]
[ 6.17884365e-32 2.80257609e-10 -8.04709610e-31]
[-1.04267987e-31 -2.80257609e-10 -8.04709610e-31]
[ 6.17884365e-32 2.80257609e-10 8.04709610e-31]
[ 4.00890315e-09 -2.33263004e-10 0.00000000e+00]
[-4.00890315e-09 2.33263004e-10 -2.01177403e-31]
[-4.00890315e-09 -2.33263004e-10 8.04709610e-31]
[ 4.00890315e-09 2.33263004e-10 -8.04709610e-31]
[ 4.00890315e-09 -2.33263004e-10 0.00000000e+00]
[-4.00890315e-09 2.33263004e-10 0.00000000e+00]
[-4.00890315e-09 -2.33263004e-10 1.60941922e-30]
[ 4.00890315e-09 2.33263004e-10 -1.20706442e-30]
[ 3.08942182e-32 1.03277958e-09 8.85479466e-10]
[-5.40648819e-32 -1.03277958e-09 8.85479466e-10]
[ 4.63413274e-32 1.03277958e-09 -8.85479466e-10]
[ 9.76411728e-46 -1.03277958e-09 -8.85479466e-10]
[ 3.08942182e-32 1.03277958e-09 8.85479466e-10]
[-6.17884365e-32 -1.03277958e-09 8.85479466e-10]
[ 6.17884365e-32 1.03277958e-09 -8.85479466e-10]
[-3.08942182e-32 -1.03277958e-09 -8.85479466e-10]]
stress = [ 1.59442810e-11 7.91430504e-11 4.12187181e-11 0.00000000e+00
0.00000000e+00 -2.09396495e-46]
energy per atom = -10.066322833474501
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.