[Pw_forum] Fermi surface
eyvaz_isaev at yahoo.com
Sat Apr 4 16:31:41 CEST 2009
Have you tried the recent bands_FS.f90 I posted. At least, it worked for spin-polarized cases.
If you can send me your output file I will try to fix the error. I do not think it is connected to bands number, as the free format is used for this purpose.
--- On Sat, 4/4/09, babderre at physics.auth.gr <babderre at physics.auth.gr> wrote:
> From: babderre at physics.auth.gr <babderre at physics.auth.gr>
> Subject: [Pw_forum] Fermi surface
> To: pw_forum at pwscf.org
> Date: Saturday, April 4, 2009, 5:51 PM
> Dear PWSCF users.
> 1-I calculated the fermi surface of Po without spin-orbit
> Zval = 6.00 with nbnd=7, It works fine
> 2-considering spin-orbital interaction Zval = 16.0 ,nbnd=
> i get error , i think this is related to nbnd =24
> with three lines !!
> so I want to know the change of which parameters lead
> to this problem?
> thanks in advance!
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