[Pw_forum] a phonon calculation problem

[H.Y Geoffrey Tse]

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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