[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 3

[Xiaobao]

Dear Bálint,


Thank you for your response. Which version should I download now for the DOS calculation? Thanks a lot!


Best,
xiaobao







At 2014-02-06 19:00:01,dftb-plus-user-request at dftb-plus.info wrote:
>Send DFTB-Plus-User mailing list submissions to
>	dftb-plus-user at dftb-plus.info
>
>To subscribe or unsubscribe via the World Wide Web, visit
>	http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>or, via email, send a message with subject or body 'help' to
>	dftb-plus-user-request at dftb-plus.info
>
>You can reach the person managing the list at
>	dftb-plus-user-owner at dftb-plus.info
>
>When replying, please edit your Subject line so it is more specific
>than "Re: Contents of DFTB-Plus-User digest..."
>
>
>Today's Topics:
>
>   1. Re: DFTB-Plus-User Digest, Vol 73, Issue 1: about plotting
>      DOS (B?lint Aradi)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Wed, 05 Feb 2014 14:19:36 +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 1:
>	about plotting DOS
>Message-ID: <52F23A68.8030603 at bccms.uni-bremen.de>
>Content-Type: text/plain; charset="utf-8"
>
>Dear Xiaobao,
>
>> Here since i did not want to have PDOS, so i commented out those
>options (I think it is fine for DOS calculation). Which version have you
>used for this calculation? I am using version "dftbp-negf_4198".
>
>That explains it! DFTB+NEGF is derived from an older version of DFTB+
>where the band.out file does not contain the weights of the k-points,
>the output for the DOS is, therefore not normed properly. (It just adds
>up the contributions of the various k-points without weighting them...)
>
>  Best regards,
>
>  B?lint
>
>
>Ps. It seems, that DFTB+NEFG has a bug when you calculate periodic
>systems where the matrix of the lattice vector is not symmetric (like
>your TiO2). I'll upload a fixed version later this week.
>
>-- 
>Dr. B?lint 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/20140205/2e44e3c0/attachment-0001.sig>
>
>------------------------------
>
>Subject: Digest Footer
>
>_______________________________________________
>DFTB-Plus-User mailing list
>DFTB-Plus-User at dftb-plus.info
>http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
>
>
>------------------------------
>
>End of DFTB-Plus-User Digest, Vol 73, Issue 3
>*********************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20140207/7322e412/attachment.html>