[Pw_forum] 答复: Problem in ph.x (Wrong classes for C_3v)

[LEUNG Clarence]

Dear Pietro,

My scf input file

&CONTROL
  calculation='relax',
  outdir='~',
  prefix='unit',
  verbosity='low',
  etot_conv_thr = 1.0D-10 ,
  forc_conv_thr = 1.0D-8 ,
  pseudo_dir='~' ,
  nstep = 200 ,
  wf_collect = .true. ,
/

&SYSTEM
  ibrav=0,
  celldm(1)=7.7093111752d0,
  nat=2,
  ntyp=2,
  ecutwfc=40,
  ecutrho=400,
  input_dft='PBE',
/

&ELECTRONS
  conv_thr=1d-10,
  mixing_beta=0.7d0,
/

ATOMIC_SPECIES
  Br 79.904000d0 br_pbe_v1.4.uspp.F.UPF
  Cu 63.546000d0 Cu_pbe_v1.2.uspp.F.UPF

ATOMIC_POSITIONS {crystal}
  Cu   0.6666666073d0   0.3333333142d0   0.5000204705d0
  Br   0.3333333927d0   0.6666666858d0   0.4999795295d0

K_POINTS {automatic}
  40 40 10 0 0 0

CELL_PARAMETERS {alat}
  1.000000000000d0  0.000000000000d0  0.000000000000d0
  -0.500000000000d0  0.866025293982d0  0.000000000000d0
  0.000000000000d0  0.000000000000d0  6.128073175004d0

Because I make sure that there are no negative photon dispersion, I set very high K-point and threshold.

thanks,

LIANG Xiongyi


________________________________
发件人: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> 代表 Pietro Delugas <pdelugas at sissa.it>
发送时间: 2017年8月30日 16:43:13
收件人: PWSCF Forum
主题: Re: [Pw_forum] Problem in ph.x (Wrong classes for C_3v)

Dear Liang
Maybe the problem comes from the crystal structure of your system. Could you also send the input of your scf calculation?

Pietro

Il 30 ago 2017 7:51 AM, LEUNG Clarence <liangxy123 at hotmail.com> ha scritto:

Dear QE users,


I want to use QE to calculate photon dispersion by ph.x, but I face with a problem:


     Error in routine divide_class (1):
     Wrong classes for C_3v


and my ph.x input file


&INPUTPH
    outdir='/home/MS70/Clarence/cubr/phonon',
    verbosity='low',
    prefix = 'unit' ,
    tr2_ph = 1.0d-14 ,
    ldisp = .true. ,
    fildyn = '/home/MS70/Clarence/cubr/phonon/unit.dyn' ,
    fildrho ='cubr.drho' ,
    nq1 = 8 ,
    nq2 = 8 ,
    nq3 = 1 ,
/

Many thanks.

LIANG Xiongyi
City University of Hong Kong



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