[Pw_forum] some problems on the phonon

英国 高 gaoguoying1981 at yahoo.com.cn
Tue May 16 15:10:43 CEST 2006


Dear all,
  I'm learning on the PWSCF and meet with some problems when I calculate the phonon spectrum except Gramm.
  It is succesfull when calculating one qpoint but wrong many qpoints.Errors appear as follows 
  In nscf file
  task # 1
  from phq_init:error# 1
  wrong order of k points
or  
  from read_namelists:error # 225
  reading namelist cell
   
    The second question, when I calculate the phonon frequencies under pressure,it appears error in nscf file like this :
  from ptoinit :error
  starting and expected charges differ  
  
  I'm thirsty for your reply.Thanks.
Best regards

		
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