[Pw_forum] quaetions about phonon calculation

Shaorui Sun sunsr at ihep.ac.cn
Sun Dec 5 03:51:13 CET 2004


Dear all:
     When I calculate the phonon of ZnO with hexagonal structure, the gamma point is done sucessfully. But for other points, such as (0.1, 0, 0), whose input file as follows:
   -----------------------------------------------------------
phonons of ZnO at 0.1
 &inputph
  tr2_ph=1.0d-14,
  prefix='ZnO',
  amass(1)=65.39,
  amass(2)=15.999,
  outdir='/home/wien2k/pwwork/ZnO/',
  fildyn='ZnO-0.1.dynG',
 /
0.1 0.0 0.0
-----------------------------------------------------------------
the error information always come out as follows:
---------------------------------------------------
     Ultrasoft (Vanderbilt) Pseudopotentials

     nbndx  =    22  nbnd   =    22  natomwfc =    20  npwx   =     496
     nelec  =   36.00 nkb   =    52  ngl    =     242
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
      Wrong iswitch 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
---------------------------------------------
Who could tell me how to solve it, and how to select the phonon wavevectors?

Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn




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