[Pw_forum] Is it possiable to do MP grid test based on grid density within pwscf?
Hongsheng Zhao
zhaohscas at yahoo.com.cn
Fri May 20 13:46:50 CEST 2011
Hi all,
For some DFT codes, say, CASTEP, we can do the MP grid test based on
grid density (see
http://www.tcm.phy.cam.ac.uk/castep/Geom_Opt/node6.html for detail) :
A second way of requesting a Monkhurst-Pack grid is to specify a minimum
grid density.
-----------------
KPOINTS_MP_SPACING $ R$ [units]
Where $ R$ is the maximum distance between any two k-points in the grid.
The default [units] of the k-point spacing are Å$ ^{-1}$.
---------------------
Considering that this method is more benefit for MP grid test by using
a shell script, I want to know is there similar technique(s) fulfilled
within pwscf?
Regards.
--
Hongsheng Zhao<zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
More information about the users
mailing list