[Pw_forum] A quesion on phonon calculation

[Paolo Giannozzi]

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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