[Pw_forum] A quesion on phonon calculation

[Paolo Giannozzi]

Use latest version 5.1.2

On Sat, May 16, 2015 at 9:35 AM, 高强 <gaoq13 at lzu.edu.cn> wrote:

>
> 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
>>  /
>> ~
>> ~
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150518/43254867/attachment.html>