[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 42, Issue 5

[王翠红]

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-----
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> 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
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> 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/
> 
> 
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