[Pw_forum] iotk_scan_dat & dos.x

[Paolo Giannozzi]

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
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Paolo Giannozzi, Democritos and University of Udine, Italy