Dear all,
I am trying to calculate the phonon frequency of wurtzite AlN in gamma point??
i try to use the input files as PHonon/examples/example01/ in Quantum Espresso.
The symmetry of wurtzite AlN is C6v, but in the output of my calculation, the
symmetry is C3v so that the phonon frequency get by my work do not correspond
with that get by reference.
I want to know that if there is a way in quantum espresso to specify the
symmetry? or some other method to get the right symmetry in phonon calculation?
===================================
pw input
&SYSTEM
ibrav= 4, celldm(1)= 5.8804, nat= 4, ntyp= 2,
celldm(3) = 1.600724
ecutwfc = 160
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.982 Al.pbesol-n-kjpaw_psl.0.1.UPF
N 14.007 N.pbesol-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Al 0.333333343 0.666666687 0.000000000
Al 0.666666627 0.333333313 0.500000000
N 0.333333343 0.666666687 0.381929994
N 0.666666627 0.333333313 0.881929994
K_POINTS automatic
2 2 1 1 1 1
------
ph input
phonons of aln at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='aln',
epsil=.true.,
outdir='/tmp',
fildyn='aln.dyn',
/
0.0 0.0 0.0
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