[Pw_forum] mode symmetry

[昶棘汐]

dear all

I have calculated gamma phonon frequencies of bilayer graphene.
the mode symmetry in the ph.out is "C3_v", however that should be "D3d".
i hope you would like to give me some help, thanks in advance !!

input files are below.

scf.in<http://www.google.com/url?q=http%3A%2F%2Fscf.in%2F&sa=D&sntz=1&usg=AFQjCNH6vnWhRlF2i6tqcMhy5bFVE6PCVQ>

&control
    calculation='scf',
    prefix='graphene',
    restart_mode='from_scratch',
    pseudo_dir = '/home/tanyci/work/espresso-4.3.2/pseudo',
    etot_conv_thr=1.0D-10,
    forc_conv_thr=1.0D-9,
    tstress=.true.,
    tprnfor=.true.,
    nstep=500,
/
&system
 ibrav=0,
 celldm(1)=4.66,
 nat=4,
 ecutwfc=60.0,
 ntyp=1
 occupations='smearing'
 degauss=0.02
 smearing='marzari-vanderbilt'
/
&electrons
     conv_thr = 1.D-12,
     mixing_beta = 0.3D0,
/
ATOMIC_SPECIES {alat}
 C  12.01100  C.pz-vbc.UPF
CELL_PARAMETERS (alat=4.66000000){hexagonal}
   0.999984012   0.000000000   0.000000000
  -0.499992006   0.866011558   0.000000000
   0.000000000   0.000000000   12.188495864

ATOMIC_POSITIONS (crystal)
C        0.000000000   0.000000000   0.006040000
C        0.000000000   0.000000000   0.113900000
C        0.333333000   0.666670000   0.006040000
C        0.666667000   0.333330000   0.113900000

K_POINTS automatic
  32 32 1  0 0 0

ph.in<http://www.google.com/url?q=http%3A%2F%2Fph.in%2F&sa=D&sntz=1&usg=AFQjCNHtUrBBVOqiZ96GljnN66hS_GAv7g>

phonons of graphene at gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='graphene',
  epsil=.false.,
  trans=.true.,
  amass(1)=12.011 ,
  fildyn='graphene.dyn_G',
  fildrho='graphene.drho_G',
 /
0.0 0.0 0.0





tanyci

nankai university


Tianjin China
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