Hi,
About this problem, are there any other reasons for theses
inconsistencies? In the case of a 5x6 graphene for a Stone-Wales defect we
got a semi-metallic DOS and the band structure has a band gap of 0.4 eV.
The sampling was 30x30x1 shifted by 0.5. To calculate DOS we used:
%block ProjectedDensityOfStates
-10.00 0.00 0.0050 2000 eV
%endblock ProjectedDensityOfStates
we have tried many combinations but we never got a band gap larger than 0.1
eV from the DOS. We have checked and the DOS is giving bad results but we
cannot figure out why.
Thanks in advance.
Best regards,
pablo
----- Original Message -----
From: "Riccardo Rurali" <[email protected]>
To: <[email protected]>
Sent: Thursday, February 11, 2010 2:31 PM
Subject: Re: [SIESTA-L] How to obtain DOS and PDOS?
Hola Gregorio.
[email protected] wrote:
I always get bad results since bandgaps obtained from Band structure is
very different that band gap obtain from DOS. I am sure that my band
structure are correct.
The usual reason for this kind of inconsistency is that your electronic
structure calculation has not enough k-points. Improve the sample and
the DOS should get better and more similar to what you see when you look
at the band structure.
Best Regards,
Riccardo
--
Riccardo Rurali
Institut de Ciència de Materials de Barcelona (ICMAB)
Consejo Superior de Investigaciones Científicas (CSIC)
Campus de Bellaterra
08193 Bellaterra (Barcelona)
Spain
tel.: +34 93 5801853, ext 312
fax : +34 93 5805729
e-mail: [email protected]
Man, the dope's that there's still hope
