[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 73, Issue 1: about plotting DOS
Xiaobao
xiaobaojsyz at 163.com
Mon Feb 3 20:19:02 CET 2014
Dear Bálint,
I think I tried the example, the input file is shown below:
Geometry = GenFormat {
6 F
Ti O
1 1 0.4393045491E-02 -0.4394122690E-02 -0.4185505032E-06
2 1 -0.2456050838E+00 -0.7543932244E+00 0.5000007729E+00
3 2 0.1997217007E+00 0.2106836749E+00 -0.1813953963E-02
4 2 -0.4625010039E+00 0.4843137675E-01 0.4981557672E+00
5 2 -0.2106822274E+00 -0.1997223911E+00 0.1816384188E-02
6 2 -0.4843281768E-01 -0.5374990457E+00 0.5018414482E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-0.1903471721E+01 0.1903471721E+01 0.4864738245E+01
0.1903471721E+01 -0.1903471721E+01 0.4864738245E+01
0.1903471721E+01 0.1903471721E+01 -0.4864738245E+01
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-5
SlaterKosterFiles = {
Ti-O = "Ti-O.skf"
O-Ti = "O-Ti.skf"
O-O = "O-O.skf"
Ti-Ti = "Ti-Ti.skf"
}
MaxAngularMomentum {
Ti = "d"
O = "p"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = SupercellFolding {
4 0 0
0 4 0
0 0 4
0.5 0.5 0.5
}
}
#Analysis {
# ProjectStates {
# Region {
# Atoms = Ti
# ShellResolved = Yes
# Label = "dos_ti"
# }
# Region {
# Atoms = O
# ShellResolved = Yes
# Label = "dos_o"
# }
# }
#}
ParserOptions {
ParserVersion = 3
}
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".
I am also attaching the file I used to plot the result. It comes from dptools package. I just followed the example, after run the about input, I take out "band.out" file and
use command "dp_dos band.out dos_total.dat" to get the format that we can plot DOS. Is there anything wrong or it is some problem with my version. Thank you so much for your respond.
Best regards,
xiaobao
At 2014-02-03 18:45:41,dftb-plus-user-request at dftb-plus.info wrote:
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> 1. Re: about plotting DOS (B?lint Aradi)
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>----------------------------------------------------------------------
>
>Message: 1
>Date: Mon, 03 Feb 2014 11:45:38 +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] about plotting DOS
>Message-ID: <52EF7352.9090200 at bccms.uni-bremen.de>
>Content-Type: text/plain; charset="utf-8"
>
>Dear Xiaobao,
>
>>
>> Have you tried to follow the DOS calculation example (for both TiO2 and GaAs) on the dftb+ website? I got a question, I have tried these two examples, i used exactly the same input file and coordinate for the supercell, and I copied band.out and use "dp_dos" (from dp_tool) to convert the format and to plot it. By the way, the calculation was convergenced well. In this way, i found the trend of DOS curve is similar as shown on website, however, the value of DOS corresponding to each energy level seems about 20 times larger than what is shown on the website. This happens to both examples. I am wondering, does anyone know how to fix this problem? Should I change any parameter in "dp_dos" file? Thank you in advance for your comments!
>>
>
>That is somewhat strange. I've just rerun the TiO2 example, and obtained
>the following plot, which does reproduce the one in DFTB+ Recipes.
>
> 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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