[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.


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?


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