[Pw_forum] A quesion on phonon calculation

[高强]

I am using quantum espresso-5.1.1 version.
Thanks for you kind help. But how to tackle this problem?
-----原始邮件-----
发件人:"Paolo Giannozzi" <p.giannozzi at gmail.com>
发送时间:2015-05-16 15:28:06 (星期六)
收件人: "PWSCF Forum" <pw_forum at pwscf.org>
抄送:
主题: Re: [Pw_forum] A quesion on phonon calculation


Code version? If I remember correctly this was fixed 11 months ago:
http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F&view=rev&revision=11040


Paolo



On Sat, May 16, 2015 at 9:18 AM, 高强 <gaoq13 at lzu.edu.cn> wrote:
Dear all
I am using ph.x to do phonon calculations. But when I am doing calculations, the programme reported a problem.

At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout')
Fortran runtime error: Expected REAL for item 3 in formatted transfer, got INTEGER
(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)

The scf.in file is as following:
  &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='si'
    pseudo_dir = './',
    outdir='./'
 /
 &SYSTEM
                       ibrav = 4,
                   celldm(1) = 8.0502333260928,
                   celldm(3) = 4.6948356807512,
                         nat = 7,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                     degauss = 0.02 ,
                    smearing = 'gaussian' ,
 /
 &ELECTRONS
                       diagonalization = 'david'
                              conv_thr =  1.0d-8
                           mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
    C   12.01100  C.pbe-van_ak.UPF
   Li    6.91400  Li.pbe-n-van.UPF
ATOMIC_POSITIONS alat
Li       0.000000000   0.000000000   0.458863123
C        0.336574542  -0.000000000  -0.000000000
C       -0.336574542  -0.000000000   0.000000000
C        0.168287271   0.291482104  -0.000000000
C        0.168287271  -0.291482104   0.000000000
C       -0.168287271   0.291482104  -0.000000000
C       -0.168287271  -0.291482104   0.000000000
K_POINTS automatic
  6 6 1   1 1 1



Now is the elph.in file


Electron-phonon coefficients for Al
 &inputph
  tr2_ph=1.0d-8,
  prefix='si',
  fildvscf='aldv',
  amass(1)=6.91400,
  amass(2)=12.01100,
  outdir='./',
  fildyn='al.dyn',
  electron_phonon='interpolated',
  el_ph_sigma=0.05,
  el_ph_nsigma=10,
  trans=.true.,
  ldisp=.true.
  nq1=3, nq2=3, nq3=1
 /
~
~
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