Dear Dr.B.Aradi,<br><br>Thank you for warning me the vacumm. That means, I have to use the *.xyz not to use *.gen file for right unitcell.<br><br>Thank you for your support,<br><br>Ezgi<br><br><br><br><br><br><br><br>--------- Forwarded message ----------From: <span dir="ltr"><<a href="mailto:dftb-plus-user-request@dftb-plus.info">dftb-plus-user-request@dftb-plus.info</a>></span>Date: 2009/8/21Subject: DFTB-Plus-User Digest, Vol 20, Issue 3To: <a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a><br>
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Today's Topics:<br>
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1. Re: DOS Fermi Energy problem (B?lint Aradi)<br>
2. Re: Hydrides (B?lint Aradi)<br>
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Message: 1<br>
Date: Fri, 21 Aug 2009 08:47:38 +0200<br>
From: B?lint Aradi <<a href="mailto:balint.aradi@bccms.uni-bremen.de">balint.aradi@bccms.uni-bremen.de</a>><br>
Subject: Re: [DFTB-Plus-User] DOS Fermi Energy problem<br>
To: User list for DFTB+ related questions<br>
<<a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a>><br>
Message-ID: <<a href="mailto:4A8E430A.9080003@bccms.uni-bremen.de">4A8E430A.9080003@bccms.uni-bremen.de</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Ezgi,<br>
<br>
> I would like to ask you the density of states (DOS) graphics. I have trouble<br>
> around fermi level.<br>
><br>
> Now here is my question is coming. In this geometry there should be confused<br>
> Fermi Energy Level or I am calculating in wrong way? So which Fermi Energy<br>
> Level in this DOS graphics should be done. From detailed.out file we can<br>
> say: Fermi energy: -0.1837716172 H -5.000680 eV. To shift +Efermi<br>
> Level or -Efermi Level or just draw this plot between -4 to 4 or what could<br>
> be other solution? For my further calculation I have to get proper Fermi<br>
> Energy Level and DOS graphs.<br>
><br>
<br>
The Fermi level, which is spit out by the code is the absolute value of<br>
the fermi level. So, if you want to generate a plot, where the Fermi<br>
level is at zero, you should shift you plot by -Efermi, so in you case,<br>
you'd had to add 5.00680 eV to every value. However, you should be aware<br>
of the fact, that if you have a large gap and zero temperature, the<br>
Fermi energy can be numerically quite unreliable, beeing just somewhere<br>
in the gap. It is, however, not the case with your system.<br>
<br>
Addiotionally, in order to draw a proper DOS, you should use more<br>
K-points to have a better sampling, so I'd suggest to take a higher<br>
K-point sampling. And of course, you have to write the number of<br>
k-points generated by dftb+ for the given scheme into the input file for<br>
dosplot.<br>
<br>
Also I noted, that in your geometry, you have vacuum between the<br>
sheets also along the periodic direction x. I'm not sure, if it was<br>
intended or not.<br>
<br>
Best regards<br>
<br>
B?lint<br>
<br>
--<br>
Dr. B?lint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/en/%7Eb_aradi" target="_blank">http://www.bccms.uni-bremen.de/en/~b_aradi</a><br>
<br>
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<br>
Message: 2<br>
Date: Fri, 21 Aug 2009 08:54:54 +0200<br>
From: B?lint Aradi <<a href="mailto:balint.aradi@bccms.uni-bremen.de">balint.aradi@bccms.uni-bremen.de</a>><br>
Subject: Re: [DFTB-Plus-User] Hydrides<br>
To: User list for DFTB+ related questions<br>
<<a href="mailto:dftb-plus-user@dftb-plus.info">dftb-plus-user@dftb-plus.info</a>><br>
Message-ID: <<a href="mailto:4A8E44BE.6030203@bccms.uni-bremen.de">4A8E44BE.6030203@bccms.uni-bremen.de</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Duncan,<br>
<br>
> I have been wondering about the feasibility of using dftb+ for metal hydride<br>
> systems.<br>
><br>
> Can any of the developers give me an indication of the time and effort that<br>
> would be involved in developing a parameter set for such systems?<br>
><br>
> Is this done from the results of DFT calculations?<br>
<br>
I'm personally not aware about any activities in this direction so far.<br>
Creating new parameters can be quite time consuming, depending how many<br>
elements are involved, and how difficult they turn out to be. As an<br>
example, I can refer to our currently published ZnO + organics set<br>
(znorg), where the current organic set was extended with Zn, in order to<br>
make sure, that also bulk properties of Zn and ZnO are desribed well<br>
enough. It took the PhD-student a few months, to get a reliable set.<br>
<br>
Best regards<br>
<br>
B?lint<br>
<br>
--<br>
Dr. B?lint Aradi<br>
Bremen Center for Computational Materials Science, University of Bremen<br>
<a href="http://www.bccms.uni-bremen.de/en/%7Eb_aradi" target="_blank">http://www.bccms.uni-bremen.de/en/~b_aradi</a><br>
<br>
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