element(s):
['Ga']
AFLOW prototype label:
A_oC8_64_f
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897']
model name:
MEAM_LAMMPS_DoShinLee_2009_GaInN__MO_815057898706_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ga']
representative atom coordinates = [[0. 0.84397269 0.0816819 ]]
spacegroup = 64
cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]]
=========================================
Step Time Energy fmax
BFGS: 0 16:51:10 -23.805029 0.457507
BFGS: 1 16:51:10 -23.810093 0.453075
BFGS: 2 16:51:10 -23.841908 0.415201
BFGS: 3 16:51:10 -23.863772 0.372834
BFGS: 4 16:51:10 -23.878268 0.326335
BFGS: 5 16:51:10 -23.888662 0.275522
BFGS: 6 16:51:10 -23.898126 0.264764
BFGS: 7 16:51:10 -23.908310 0.309080
BFGS: 8 16:51:10 -23.919280 0.338914
BFGS: 9 16:51:10 -23.929961 0.348943
BFGS: 10 16:51:10 -23.937209 0.326610
BFGS: 11 16:51:10 -23.942744 0.289633
BFGS: 12 16:51:10 -23.955488 0.210315
BFGS: 13 16:51:10 -23.968840 0.232854
BFGS: 14 16:51:10 -23.982685 0.225665
BFGS: 15 16:51:10 -23.996475 0.193592
BFGS: 16 16:51:10 -24.008971 0.131784
BFGS: 17 16:51:10 -24.016113 0.087400
BFGS: 18 16:51:10 -24.017941 0.077766
BFGS: 19 16:51:10 -24.019073 0.069258
BFGS: 20 16:51:10 -24.020112 0.083041
BFGS: 21 16:51:10 -24.022571 0.096808
BFGS: 22 16:51:10 -24.025688 0.090364
BFGS: 23 16:51:10 -24.028008 0.058743
BFGS: 24 16:51:10 -24.028617 0.033801
BFGS: 25 16:51:10 -24.028735 0.043123
BFGS: 26 16:51:10 -24.028804 0.046012
BFGS: 27 16:51:10 -24.029012 0.049536
BFGS: 28 16:51:10 -24.029424 0.049807
BFGS: 29 16:51:10 -24.030144 0.040846
BFGS: 30 16:51:11 -24.030858 0.022065
BFGS: 31 16:51:11 -24.031185 0.009699
BFGS: 32 16:51:11 -24.031235 0.001755
BFGS: 33 16:51:11 -24.031238 0.000191
BFGS: 34 16:51:11 -24.031238 0.000023
BFGS: 35 16:51:11 -24.031238 0.000003
BFGS: 36 16:51:11 -24.031238 0.000000
BFGS: 37 16:51:11 -24.031238 0.000000
BFGS: 38 16:51:11 -24.031238 0.000000
Minimization converged after 38 steps.
Maximum force component: 4.6237691236558636e-10 eV/Angstrom
Maximum stress component: 4.188999591620828e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga']
basis = [[0.00000000e+00 8.33142286e-01 6.55742814e-02]
[1.79160580e-33 6.66857714e-01 5.65574281e-01]
[0.00000000e+00 3.33142286e-01 4.34425719e-01]
[9.98595061e-34 1.66857714e-01 9.34425719e-01]
[5.00000000e-01 3.33142286e-01 6.55742814e-02]
[5.00000000e-01 1.66857714e-01 5.65574281e-01]
[5.00000000e-01 8.33142286e-01 4.34425719e-01]
[5.00000000e-01 6.66857714e-01 9.34425719e-01]]
cellpar = Cell([[4.515679674111795, 4.2677569259979153e-38, 0.0], [3.12915868578081e-36, 7.015440864515396, 0.0], [0.0, 0.0, 4.822828158265889]])
forces = [[ 5.56600493e-32 3.76274646e-10 4.62376912e-10]
[-2.78300247e-32 -3.76274646e-10 4.62376912e-10]
[ 5.56600493e-32 3.76274646e-10 -4.62376912e-10]
[-5.56600493e-32 -3.76274646e-10 -4.62376912e-10]
[ 5.56600493e-32 3.76274646e-10 4.62376912e-10]
[-1.67833084e-46 -3.76274646e-10 4.62376912e-10]
[ 5.56600493e-32 3.76274646e-10 -4.62376912e-10]
[-2.78300247e-32 -3.76274646e-10 -4.62376912e-10]]
stress = [-2.09580715e-11 4.18899959e-11 -3.34023322e-12 0.00000000e+00
0.00000000e+00 9.72707743e-35]
energy per atom = -3.0039047015848808
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0