[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.

[Gabriele Sclauzero]

Il giorno 10/ago/2011, alle ore 17.34, chengyu yang ha scritto:

> 
> Dear Mr. Sclauzero and all,
>          It seems nice to me. But in the example 1 ,(in the Complex band structures and ballistic conductance in the hands-on tutorial of quantum espresso), the pwcond.x comes first, then they gave the nscf script , and then ran the pw.x and bands.x in following steps.
>         Is that making  any difference from what you said? 

The important thing is that the SCF pw.x run comes first, because both the NSCF pw.x run and the pwcond.x run will read the self-consistent potential produced by the SCF run (and stored in outdir/prefix).
The nscf run and the pwcond run are in principle independent from each other.


HTH

GS

>         Thanks.
> 
> Chengyu Yang
> Materials Science,University of Central Florida
> 
> 
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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