[Pw_forum] Problem with the Band Structure Calculation

Gabriele Sclauzero sclauzer at sissa.it
Thu Mar 5 14:20:47 CET 2009

潘登 wrote:
> Dear  Gabriele Sclauzero,
>  I have tried the K_POINTS with the option fo 'CRYSTAL'.It is not the
> problem.With the "CRYSTAL" the band structure seems to far more wrong.

Before going on, if you want to use safely espresso you should understand those kind of 
differences (like those between alat or crystal options). You should judge which of the 
two options is needed in your case, mine was only a suggestion of a common mistake in BS 
calculations with pw.x.

Your input files do not have anything strange at first glance, but I don't know if they 
will compute the system you actually have in mind.
You have to be sure that you're using the same atomic configuration, same k-point path, 
but also the same functional and to be converged with respect to the relevant parameters 
(I suppose they have done it in the paper, if they want to publish it).


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| Gabriele Sclauzero, PhD Student                  |
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