[DFTB-Plus-User] about plotting DOS

[Xiaobao]

Dear Bálint,


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.


Best,
xiaobao






At 2014-02-07 19:00:01,dftb-plus-user-request at dftb-plus.info wrote:
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>Message: 1
>Date: Fri, 07 Feb 2014 10:08:40 +0100
>From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
>To: User list for DFTB+ related questions
>	<dftb-plus-user at dftb-plus.info>
>Subject: Re: [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 3
>Message-ID: <52F4A298.5000205 at bccms.uni-bremen.de>
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>On 02/06/2014 05:22 PM, Xiaobao wrote:
>> Dear B?lint,
>> 
>> 
>> Thank you for your response. Which version should I download now for the DOS calculation? Thanks a lot!
>
>You should use the regular DFTB+ code to create DOS, as it has the right
>output format.
>
>  Best regards,
>
>  B?lint
>
>
>-- 
>Dr. B?lint Aradi
>Bremen Center for Computational Materials Science, University of Bremen
>http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
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