element(s):
['Al', 'N', 'Ti']
AFLOW prototype label:
AB3C4_hP16_194_c_af_ef
Parameter names:
['a', 'c/a', 'z3', 'z4', 'z5']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.0384', '7.8356043', '0.15529686', '0.60528139', '0.053831203']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'N', 'N', 'Ti', 'Ti']
representative atom coordinates = [[0.33333333 0.66666667 0.25 ]
[0. 0. 0. ]
[0.33333333 0.66666667 0.60528139]
[0. 0. 0.65529686]
[0.33333333 0.66666667 0.0538312 ]]
spacegroup = 194
cell = [[3.0384, 0, 0], [-1.5192, 2.6313315868586, 0], [0, 0, 23.8077]]
=========================================
Step Time Energy fmax
BFGS: 0 12:14:47 -221.170335 45.230053
BFGS: 1 12:14:47 -231.225735 29.558971
BFGS: 2 12:14:47 -237.814200 25.242833
BFGS: 3 12:14:47 -242.400174 16.711727
BFGS: 4 12:14:47 -246.942122 11.865898
BFGS: 5 12:14:48 -249.233933 7.828338
BFGS: 6 12:14:48 -250.499809 5.032738
BFGS: 7 12:14:48 -251.215958 3.603901
BFGS: 8 12:14:48 -251.615130 2.438221
BFGS: 9 12:14:48 -251.814930 1.404107
BFGS: 10 12:14:49 -251.884679 0.513986
BFGS: 11 12:14:49 -251.891827 0.290721
BFGS: 12 12:14:49 -251.897718 0.298131
BFGS: 13 12:14:49 -251.904061 0.307345
BFGS: 14 12:14:49 -251.910900 0.242712
BFGS: 15 12:14:49 -251.919762 0.316411
BFGS: 16 12:14:50 -251.926916 0.237464
BFGS: 17 12:14:50 -251.929767 0.085272
BFGS: 18 12:14:50 -251.930186 0.018796
BFGS: 19 12:14:50 -251.930200 0.003547
BFGS: 20 12:14:50 -251.930200 0.000758
BFGS: 21 12:14:50 -251.930200 0.000157
BFGS: 22 12:14:51 -251.930200 0.000031
BFGS: 23 12:14:51 -251.930200 0.000009
BFGS: 24 12:14:51 -251.930200 0.000002
BFGS: 25 12:14:51 -251.930200 0.000000
BFGS: 26 12:14:51 -251.930200 0.000000
BFGS: 27 12:14:52 -251.930200 0.000000
BFGS: 28 12:14:52 -251.930200 0.000000
Minimization converged after 28 steps.
Maximum force component: 4.785348241159749e-09 eV/Angstrom
Maximum stress component: 1.5877540581697372e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'N', 'N', 'N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
[6.66666663e-01 3.33333337e-01 7.50000000e-01]
[9.99999997e-01 3.33333337e-09 0.00000000e+00]
[9.99999997e-01 3.33333337e-09 5.00000000e-01]
[3.33333330e-01 6.66666670e-01 6.11000102e-01]
[6.66666663e-01 3.33333337e-01 1.11000102e-01]
[6.66666663e-01 3.33333337e-01 3.88999898e-01]
[3.33333330e-01 6.66666670e-01 8.88999898e-01]
[9.99999997e-01 3.33333337e-09 6.66797608e-01]
[9.99999997e-01 3.33333337e-09 1.66797608e-01]
[9.99999997e-01 3.33333337e-09 3.33202392e-01]
[9.99999997e-01 3.33333337e-09 8.33202392e-01]
[3.33333330e-01 6.66666670e-01 5.54210895e-02]
[6.66666663e-01 3.33333337e-01 5.55421090e-01]
[6.66666663e-01 3.33333337e-01 9.44578910e-01]
[3.33333330e-01 6.66666670e-01 4.44578910e-01]]
cellpar = Cell([[3.0908365366199444, 4.690130533608122e-18, 1.6395526510599008e-22], [-1.5454182683099722, 2.6767429596579833, 3.2791053021204026e-22], [1.3140633250336812e-21, 3.793374072202051e-21, 24.75393018877661]])
forces = [[ 2.03186676e-31 -1.75964823e-31 -2.01821353e-31]
[-2.03186676e-31 -3.08321718e-49 -1.07781582e-53]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[-8.63590420e-31 -1.08525223e-30 -4.78534824e-09]
[ 1.87942970e-30 -1.61314669e-30 -4.78534824e-09]
[ 1.93667005e-30 -4.21446570e-31 4.78534824e-09]
[-2.53936296e-31 1.61314669e-30 4.78534824e-09]
[-8.25215015e-31 5.50556492e-31 3.59269524e-09]
[ 2.92311701e-31 3.74591669e-31 3.59269524e-09]
[-2.41515032e-31 -4.62574081e-31 -3.59269524e-09]
[-2.92311701e-31 -2.26620234e-32 -3.59269524e-09]
[-1.81826829e-30 1.20315507e-30 3.54525755e-09]
[ 1.40732019e-30 1.24714628e-30 3.54525755e-09]
[-1.04117908e-32 -2.25894401e-30 -3.54525755e-09]
[-2.22006689e-30 8.64431598e-31 -3.54525755e-09]]
stress = [-5.70421064e-11 -5.70421064e-11 -1.58775406e-10 1.29319154e-28
4.47959225e-29 1.07294370e-26]
energy per atom = -15.745637526767334
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0