[Pw_forum] How to get the most reliable dos/pdos results

[Stefano Baroni]

Dear Peng,

I do not know nor anybody here (nor elsewhere) could. Suppose somebody does and tells you "3". What use would you do of that info? Would you use "3" and justify your choice by the advice of Mr. XXX as read on mailing list YYY?

The correct way to proceed is: 1) form an idea of the level of accuracy you need; 2) perform a convergence test until your target accuracy is met; 3) stop there and don't ask for more accuracy than you actually need, unless you want to test a specific algorithm/code and your level of understanding of it.

Good luck!
SB

On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:

> Dear QE users,
> 
> I tried several dos/pdos calculations with different parameters listed in the table below. The  results are a little different. 
> I am not sure which result is more reliable when the experimental results are not available.
> 
>                                  scf                                                                nscf
> 1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
> 2. dos/pdos      smearing (mv,degauss=0.01)              smearing (mv,degauss=0.01)
> 3.  dos               tetrahedra                                                  tetrahedra  
>      pdos             smearing (mv,degauss=0.01)              smearing (mv,degauss=0.01)
>   
> 
> 
> -- 
>   Best Regards.
>         Peng  
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120603/1e280bb9/attachment.html>