[Pw_forum] dos and pdos

L.F.Huang lfhuang at theory.issp.ac.cn
Sun Aug 3 10:31:31 CEST 2008

Dear Mansoureh Pashangpour:
  Could you tell us what is your system? I have encountered your problem ago
when I calculating phonon dispersions of graphene and graphite. And I finally
solve it with painfull testings. Besides k points grid, maybe there are some
other parameters you should pay attention to:
    ecutrho: maybe above ten times of ecutwfc;
    conv_thr: 1d*-12 maybe good enouph for pw.x;
    tr2_ph: in some cases, especially surface and layered systems, even
            1d*-18 may be necessary;
    FFT grid: you can try to increase nr1 nr2 nr3 to see what will happen;
    ZAR: you can take 'simple' or 'crystal' in the input file of q2r.x and
  Beside these personal comments, I would like to thank prof. Dal Corsov for
his brief guide for me on these problems in Shanghai China in July!

L.F.Huang(黄良锋) lfhuang at theory.issp.ac.cn
 Add: Research Laboratory for Computational Materials Sciences,
      Instutue of Solid State Physics,the Chinese Academy of Sciences,
      P.O.Box 1129, Hefei 230031, P.R.China
 Tel: 86-551-5591464-328(office)
 Fax: 86-551-5591434
 Web: http://theory.issp.ac.cn (website of our theory group)
      http://www.issp.ac.cn    (website of our institute)

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