[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 42, Issue 5
王翠红
cuihong at mail.ustc.edu.cn
Tue Jun 21 12:22:18 CEST 2011
Thank you very much, but I can not find the program modes you said, is it a program can be download from the DFTB+ web?
> -----Original E-mail-----
> From: dftb-plus-user-request at dftb-plus.info
> Sent Time: 2011-6-21 18:00:02
> To: dftb-plus-user at dftb-plus.info
> Cc:
> Subject: DFTB-Plus-User Digest, Vol 42, Issue 5
>
> 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. vibrational spectra (???)
> 2. Re: vibrational spectra (B?lint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 20 Jun 2011 22:31:50 +0800 (CST)
> From: ??? <cuihong at mail.ustc.edu.cn>
> Subject: [DFTB-Plus-User] vibrational spectra
> To: dftb-plus-user at dftb-plus.info
> Message-ID: <27013354.3679521308580310173.JavaMail.coremail at mailweb>
> Content-Type: text/plain; charset=GBK
>
> I calculated the vibrational spectra by three steps, first, I optmized the structure, second, I calculated the hessian matrix, third, I calculated the vibrational spectra. But for the third step, when I did the dftb+<dftb_in.hsd>test.out calculation, it shows:
>
> ERROR!
> Missing child: Hamiltonian
> Path: dftb_in
>
> If I put the hamiltonian in the inputfile, it will shows:
> WARNING!
> -> The following 2 node(s) had been ignored by the parser:
> (1)
> Path: dftb_in/Hamiltonian/DFTB/DisplayModes
> Line: 10-13 (File: dftb_in.hsd)
> (2)
> Path: dftb_in/Hamiltonian/DFTB/Hessian
> Line: 17-19 (File: dftb_in.hsd)
> ERROR!
> -> Code halting due to the presence of errors in dftb_in file.
>
> How can I modify my inputfile? Thank you.
>
> My inputfiles for the second and the third steps are:
>
> FOR THE SECOND STEP:
> Geometry = GenFormat {
> 3 C
> O H
> 1 1 0 -1 0
> 2 2 0 0 0.783064
> 3 2 0 0 -0.783064
> }
> Driver = SecondDerivatives{}
> Hamiltonian = DFTB {
> SCC = Yes
> SCCTolerance = 1.0e-5
> SlaterKosterFiles = Type2FileNames {
> Separator = "-"
> Suffix = ".skf"
> }
>
> MaxAngularMomentum = {
> H = "s"
> O = "p"
> }
>
> Filling = Fermi {
> Temperature [Kelvin] = 0.0
> }
>
> }
>
> Options = {}
>
> ParserOptions = {
> ParserVersion = 4
> }
> *************************************************
> FOR THE THIRD STEP:
> # Neededs the equilibrium geometry, at which the Hessian had been calculated
> Geometry = GenFormat {
> <<< geo.gen
> }
>
> DisplayModes = {
> PlotModes = -10:-1 # Take the top 10 modes
> Animate = Yes # make xyz files showing the atoms moving
> }
>
> # You need to specify the SK-files, as the mass of the elements is needed
> SlaterKosterFiles = Type2FileNames {
> Separator = "-"
> Suffix = ".skf"
> }
>
> # Include the Hessian, which was calculated by DFTB+
> Hessian = {
> <<< "hessian.out"
> }
>
> the geo.gen and hessian.out in the same file with the inputfile.
>
> Best regards,
> Cuihong WANG
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Tue, 21 Jun 2011 10:06:15 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] vibrational spectra
> To: User list for DFTB+ related questions
> <dftb-plus-user at dftb-plus.info>
> Message-ID: <4E0050F7.6020208 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> > I calculated the vibrational spectra by three steps, first, I optmized the structure, second, I calculated the hessian matrix, third, I calculated the vibrational spectra. But for the third step, when I did the dftb+<dftb_in.hsd>test.out calculation, it shows:
> >
> > ERROR!
> > Missing child: Hamiltonian
> > Path: dftb_in
> >
> > If I put the hamiltonian in the inputfile, it will shows:
> > WARNING!
> > -> The following 2 node(s) had been ignored by the parser:
> > (1)
> > Path: dftb_in/Hamiltonian/DFTB/DisplayModes
> > Line: 10-13 (File: dftb_in.hsd)
> > (2)
> > Path: dftb_in/Hamiltonian/DFTB/Hessian
> > Line: 17-19 (File: dftb_in.hsd)
> > ERROR!
> > -> Code halting due to the presence of errors in dftb_in file.
> >
> > How can I modify my inputfile? Thank you.
>
> You have to use the program modes to calculate the diagonlize the
> Hessian, not dftb+.
>
> 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/
>
>
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: signature.asc
> Type: application/pgp-signature
> Size: 262 bytes
> Desc: OpenPGP digital signature
> Url : http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20110621/055d97f2/attachment-0001.pgp
>
> ------------------------------
>
> _______________________________________________
> 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 42, Issue 5
> *********************************************
More information about the DFTB-Plus-User
mailing list