[Pw_forum] a phonon calculation problem

[Jiban Kangsabanik]

Hi,
    Is it necessary to use same no. of processors for pw.x and ph.x
calculations after using wf_collect= .true. in the scf file? Thank you all.

- Jiban Kangsabanik

Ph.D student, IIT Bombay, India

On Fri, Apr 24, 2015 at 7:50 PM, H.Y Geoffrey Tse <geoffrey.tse at pku.edu.cn>
wrote:

> Hi,
>
> try add the following command to the &control part of the scf input.
>
> Best Regards,
>
> Geoffrey
> Peking University, China
>
> -----原始邮件-----
> *发件人:*"杨顶峰" <yangxunscience at 163.com>
> *发送时间:*2015-04-24 21:20:02 (星期五)
> *收件人:* pw_forum at pwscf.org
> *抄送:*
> *主题:* [Pw_forum] a phonon calculation problem
>
>
> Dear,
>
>
>                  I am trying the qe5.1 to calculate the phonon dos and
> phonon dispersion curve of a crystal compound. First, geometry structrue
> and a single Energy calculation were ran sucessfully. Next, WHen i began
> the dynamtrxi calculation, there is a problem.
>   pesudo potential files:
> Cu.pbe-mt_fhi.UPF, S.pbe-mt_fhi.UPF, V.pbe-mt_fhi.UPF
>  my cu3vs4.ph.in file contents:
> phonon for cu3vs4
> &inputph
> tr2_ph=1.0d-14,
> prefix='cu3vs4',
> amass(1)=63.54,
> amass(2)=50.9415,
> amass(3)=32.06,
> outdir='./',
> fildyn='cu3vs4.dyn',
> trans=.true.,
> ldisp=.true.
> nq1=5, nq2=5, nq3=5,
> /
>
> and it gives wrong results:
>   task #         6
>      from phq_readin : error #         1
>      pw.x run with a different number of processors. Use wf_collect=.true.
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>   so i add the "wf_collect=.true."   in the cu3vs4.ph.in files,and run
> the order "mpirun -np 8 ph.x < cu3vs4.ph.in > cu3vs4.ph.out", it still
> can not work and shows:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         4
>      from phq_readin : error #        19
>      reading inputph namelist
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> how can i conquer the problem ? Please help me , thanks a lot!
>
>
>
>
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