[Pw_forum] the symmetry problem in calculating phonon frequency of wurtzite AlN
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 ibrav= 4, celldm(1)= 5.8804, nat= 4, ntyp= 2, celldm(3) = 1.600724 ecutwfc = 160 / conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.982 Al.pbesol-n-kjpaw_psl.0.1.UPF N14.007 N.pbesol-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Al 0.33343 0.66687 0.0 Al 0.66627 0.33313 0.5 N 0.33343 0.66687 0.381929994 N 0.66627 0.33313 0.881929994 K_POINTS automatic 2 2 1 1 1 1 -- ph input phonons of aln at Gamma tr2_ph=1.0d-14, prefix='aln', epsil=.true., outdir='/tmp', fildyn='aln.dyn', / 0.0 0.0 0.0___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] (no subject)
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 ibrav= 4, celldm(1)= 5.8804, nat= 4, ntyp= 2, celldm(3) = 1.600724 ecutwfc = 160 / conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.982 Al.pbesol-n-kjpaw_psl.0.1.UPF N14.007 N.pbesol-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Al 0.33343 0.66687 0.0 Al 0.66627 0.33313 0.5 N 0.33343 0.66687 0.381929994 N 0.66627 0.33313 0.881929994 K_POINTS automatic 2 2 1 1 1 1 -- ph input phonons of aln at Gamma tr2_ph=1.0d-14, prefix='aln', epsil=.true., outdir='/tmp', fildyn='aln.dyn', / 0.0 0.0 0.0___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
