[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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