[Pw_forum] about kpoints
lanhaiping at gmail.com
Tue Dec 5 08:49:29 CET 2006
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
Would you please give me some comments ? Thanks .
Department of Electronics ,
Peking University , Bejing, 100871
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