[Pw_forum] about kpoints

lan haiping lanhaiping at gmail.com
Tue Dec 5 08:49:29 CET 2006

Dear All,

I am confusing about kpoints' setting in pw calculations.  I ever read
Doc/INPUT_PW and related refs. There are several kpoints schemes in pw :
'automatic' ,'crystal','tippa','gamma' .

For crystal case, we can specify the number of kpoints to sample BZ.  Then ,
what i wana know is whether the kpoints list for pw.x calculate is the same
as the kpoints list specified in input ?
Does it ever consider system's symmtery in calculation ? I have perfomed a
calculation of  anatase TiO2 with 64 specified kpoints, but the output
indicated that there are 164 kpoints actually for BZ sampling in the
calculation .
Would you please give me some comments ? Thanks .


Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061205/db7db21c/attachment.html>

More information about the users mailing list