[Pw_forum] iotk_scan_dat & dos.x

Paolo Giannozzi giannozz at nest.sns.it
Wed May 2 17:21:13 CEST 2007


On May 2, 2007, at 16:56 , Paul M. Grant wrote:

> I thought the question by Martinez on displaced vs. non-displaced  
> MP points
> was an interesting one.  For the few tests I've done, not on e-p  
> coupling,
> just scf, the choice between them doesn't seem to make much of a  
> difference
> in final energy or convergence rate.

if you use coarse grids, i.e. with very few k-points, shifted grids  
are somewhat
more convenient, but the difference quickly vanishes for denser grids

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy





More information about the users mailing list