element(s):
['Ga']
AFLOW prototype label:
A_oC4_63_c
Parameter names:
['a', 'b/a', 'c/a', 'y1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7854', '2.9018453', '1.1948374', '0.13408348']
model name:
Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Ga']
representative atom coordinates = [[0. 0.13408348 0.25 ]]
spacegroup = 63
cell = [[2.7854, 0, 0], [0, 8.0828, 0], [0, 0, 3.3281]]
=========================================
Step Time Energy fmax
BFGS: 0 15:48:17 -2.494489 3.794213
BFGS: 1 15:48:17 -2.975361 3.898874
BFGS: 2 15:48:17 -3.464763 3.869852
BFGS: 3 15:48:17 -3.937735 3.688549
BFGS: 4 15:48:17 -4.365308 3.356623
BFGS: 5 15:48:17 -4.722492 2.894434
BFGS: 6 15:48:17 -4.995475 2.332107
BFGS: 7 15:48:17 -5.183825 1.699907
BFGS: 8 15:48:17 -5.297622 1.025219
BFGS: 9 15:48:17 -5.353923 0.498585
BFGS: 10 15:48:17 -5.375037 0.636161
BFGS: 11 15:48:17 -5.391814 0.472259
BFGS: 12 15:48:17 -5.397755 0.204767
BFGS: 13 15:48:17 -5.398649 0.102047
BFGS: 14 15:48:17 -5.399214 0.077243
BFGS: 15 15:48:18 -5.400571 0.113186
BFGS: 16 15:48:18 -5.402066 0.105880
BFGS: 17 15:48:18 -5.403061 0.071359
BFGS: 18 15:48:18 -5.403264 0.041522
BFGS: 19 15:48:18 -5.403308 0.031849
BFGS: 20 15:48:18 -5.403382 0.045924
BFGS: 21 15:48:18 -5.403601 0.082088
BFGS: 22 15:48:18 -5.404786 0.253934
BFGS: 23 15:48:18 -5.405815 0.491874
BFGS: 24 15:48:18 -5.408075 0.543657
BFGS: 25 15:48:18 -5.413462 0.715233
BFGS: 26 15:48:18 -5.418247 0.863856
BFGS: 27 15:48:18 -5.420913 1.035972
BFGS: 28 15:48:18 -5.421934 1.102883
BFGS: 29 15:48:18 -5.423798 1.256824
BFGS: 30 15:48:18 -5.429182 1.362786
BFGS: 31 15:48:18 -5.438038 1.457722
BFGS: 32 15:48:18 -5.451189 1.500626
BFGS: 33 15:48:18 -5.468328 1.495483
BFGS: 34 15:48:18 -5.489874 1.422798
BFGS: 35 15:48:18 -5.516280 1.256955
BFGS: 36 15:48:18 -5.547400 0.939855
BFGS: 37 15:48:18 -5.578868 0.263109
BFGS: 38 15:48:18 -5.583644 0.093733
BFGS: 39 15:48:18 -5.584666 0.045215
BFGS: 40 15:48:18 -5.584562 0.078313
BFGS: 41 15:48:18 -5.584851 0.023886
BFGS: 42 15:48:19 -5.584864 0.013425
BFGS: 43 15:48:19 -5.584878 0.000241
BFGS: 44 15:48:19 -5.584878 0.000025
BFGS: 45 15:48:19 -5.584878 0.000001
BFGS: 46 15:48:19 -5.584878 0.000000
BFGS: 47 15:48:19 -5.584878 0.000000
Minimization converged after 47 steps.
Maximum force component: 9.40041609658049e-10 eV/Angstrom
Maximum stress component: 1.974667742374241e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ga', 'Ga', 'Ga', 'Ga']
basis = [[0.00000000e+00 1.31551775e-01 2.50000000e-01]
[7.97105130e-36 8.68448225e-01 7.50000000e-01]
[5.00000000e-01 6.31551775e-01 2.50000000e-01]
[5.00000000e-01 3.68448225e-01 7.50000000e-01]]
cellpar = Cell([[2.508831332474714, -4.972633206235751e-35, 0.0], [-2.754731609787604e-34, 8.325542005035267, 0.0], [0.0, 0.0, 2.591629394690397]])
forces = [[ 1.15964001e-32 9.40041610e-10 0.00000000e+00]
[ 7.73093342e-33 -9.40041610e-10 -1.99651866e-32]
[ 1.54618668e-32 9.40041610e-10 7.98607465e-33]
[ 7.73093342e-33 -9.40041610e-10 -1.59721493e-32]]
stress = [ 1.64824362e-11 -1.17238638e-10 -1.97466774e-10 0.00000000e+00
0.00000000e+00 -5.90114761e-34]
energy per atom = -1.3962194022609418
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0