element(s):
['Ga']
AFLOW prototype label:
A_cI12_220_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.0491']
model name:
SW_BereSerra_2006_GaN__MO_861114678890_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Ga']
representative atom coordinates = [[0.375 0. 0.25 ]]
spacegroup = 220
cell = [[6.0491, 0, 0], [0, 6.0491, 0], [0, 0, 6.0491]]
=========================================
Step Time Energy fmax
BFGS: 0 16:31:59 -6.566860 3.428791
BFGS: 1 16:31:59 -7.075627 3.493250
BFGS: 2 16:31:59 -7.603607 3.543877
BFGS: 3 16:31:59 -8.137993 3.578561
BFGS: 4 16:31:59 -8.676351 3.596763
BFGS: 5 16:31:59 -9.216175 3.598025
BFGS: 6 16:31:59 -9.754893 3.581966
BFGS: 7 16:31:59 -10.289883 3.548275
BFGS: 8 16:31:59 -10.818482 3.496714
BFGS: 9 16:31:59 -11.337995 3.427113
BFGS: 10 16:31:59 -11.845709 3.339395
BFGS: 11 16:31:59 -12.338911 3.233646
BFGS: 12 16:31:59 -12.814918 3.110213
BFGS: 13 16:31:59 -13.271125 2.969780
BFGS: 14 16:31:59 -13.705052 2.813343
BFGS: 15 16:31:59 -14.114386 2.642067
BFGS: 16 16:31:59 -14.496986 2.457056
BFGS: 17 16:31:59 -14.850857 2.259115
BFGS: 18 16:31:59 -15.174090 2.048543
BFGS: 19 16:31:59 -15.464773 1.825003
BFGS: 20 16:31:59 -15.720893 1.587483
BFGS: 21 16:31:59 -15.940237 1.334325
BFGS: 22 16:31:59 -16.120299 1.063322
BFGS: 23 16:31:59 -16.258210 0.771834
BFGS: 24 16:31:59 -16.350679 0.456938
BFGS: 25 16:31:59 -16.393967 0.115559
BFGS: 26 16:31:59 -16.396749 0.006548
BFGS: 27 16:31:59 -16.396758 0.000088
BFGS: 28 16:31:59 -16.396758 0.000000
BFGS: 29 16:31:59 -16.396758 0.000000
Minimization converged after 29 steps.
Maximum force component: 4.335556783669679e-31 eV/Angstrom
Maximum stress component: 4.5464058534223374e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga']
basis = [[3.75000000e-01 0.00000000e+00 2.50000000e-01]
[1.25000000e-01 0.00000000e+00 7.50000000e-01]
[6.25000000e-01 5.00000000e-01 2.50000000e-01]
[8.75000000e-01 5.00000000e-01 7.50000000e-01]
[2.50000000e-01 3.75000000e-01 2.45877664e-33]
[7.50000000e-01 1.25000000e-01 3.05713549e-34]
[2.50000000e-01 6.25000000e-01 5.00000000e-01]
[7.50000000e-01 8.75000000e-01 5.00000000e-01]
[1.00000000e+00 2.50000000e-01 3.75000000e-01]
[1.00000000e+00 7.50000000e-01 1.25000000e-01]
[5.00000000e-01 2.50000000e-01 6.25000000e-01]
[5.00000000e-01 7.50000000e-01 8.75000000e-01]]
cellpar = Cell([[5.411417756694095, 2.632177795327539e-32, -1.3092975563633071e-33], [8.068838023014726e-34, 5.411417756694095, -2.3359278692375075e-20], [-3.252433570171357e-33, -2.3359278692383222e-20, 5.411417756694095]])
forces = [[ 1.44518559e-31 2.66803494e-31 2.22336245e-31]
[ 3.55737993e-31 -5.55840613e-33 1.33401747e-31]
[ 3.66854805e-31 -3.83900453e-52 8.89344981e-32]
[-1.33401747e-31 6.67008736e-32 2.11219433e-31]
[ 2.22336245e-31 -8.89344981e-32 1.55635372e-31]
[ 1.33401747e-31 -2.00102621e-31 8.63776019e-52]
[-4.33555678e-31 1.33401747e-31 2.22336245e-31]
[ 1.77868996e-31 -1.33401747e-31 1.33401747e-31]
[ 1.55635372e-31 2.22336245e-31 -2.66803494e-31]
[ 2.17022712e-64 1.11168123e-31 -3.33504368e-31]
[ 2.11219433e-31 6.67008736e-32 2.66803494e-31]
[-4.44672491e-32 1.77868996e-31 -2.77920307e-31]]
stress = [-4.54640585e-14 -4.54640585e-14 -4.54640585e-14 -4.65141575e-31
-2.14112641e-62 1.23403551e-63]
energy per atom = -1.3663964722365314
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0