[DFTB-Plus-User] about plotting DOS

[Bálint Aradi]

Dear Xiaobao,

>
> Thanks a lot for your comments. I have used the normal dftb+ code to calculate DOS. I got same result as example for TiO2 calculation. However, once i did same thing for GaAs, then the DOS plot is not same as example. Basically, the DOS magnitude is much lower than the example provided on website. I have attached the input file for this. I calculated DOS for cnt(10,0) also, i think magnitude is also lower compare to those on other references. I am wondering does that because of the unit or should I change some parameter in dp_dos file? The other thing I am thinking is k point, however I do not think it will make that big difference. Would you please take a look my input file and give more comments? I sincerely thank you for your time.
> 

Sorry for the late answer. I can not see anything suspicious in your
input. The units of the DOS depend on how one norms the applied smearing
functions, so often they are given in arbitrary unit. What is maybe more
important is the consistency between DOS and PDOS in a given calculation.

  Best regards,

  Bálint

Ps. Not sure, where you have found the old GaAs example, which we had
for a while. That one uses a different norm for the smearing functions,
so it can not be directly compared to the results created with dp_dos.

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 263 bytes
Desc: OpenPGP digital signature
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20140302/32687a08/attachment.sig>