[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 93, Issue 21

Tue May 24 07:34:22 CEST 2022

Thanks a lot  Filippo. Defenition on Masses were also incorrect, however
I've got the dispersion that is consistent with Phonopy.

On Tue, May 24, 2022 at 5:01 AM <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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> Today's Topics:
>
>    1. R: Problem calculating phonon dispersion with phonons
>       (Alessandro Pecchia)
>    2. DFTB+ density of states against VASP density of states
>       (Filippo Balzaretti)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 23 May 2022 21:31:24 +0200
> From: "Alessandro Pecchia" <alessandro.pecchia at cnr.it>
> To: "'User list for DFTB+ related questions'"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] R: Problem calculating phonon dispersion
>         with phonons
> Message-ID: <03a901d86edb$b09ad560$11d08020$@cnr.it>
> Content-Type: text/plain; charset="utf-8"
>
> Hello Amir,
>
>
>
> The structure is correct. One issue may came from the inclusion of the
> file with <<< hessian.out.
>
> If this file is a bit large the parser goes into troubles.
>
> Try the input syntax:
>
>
>
> Hessian{
>
>  Matrix = dftb{}
>
> }
>
>
>
> This opens a file called “hessian.out” in the working folder, using
> standard i/o routines and is more robust.
>
> The syntax can also be:
>
> Matrix = dftb{Filename = ‘myhessianFilename’}
>
>
>
> If you still have errors let me know. I will try to run the code.
>
>
>
> Regards,
>
>
>
> Alessandro Pecchia
>
>
>
> Da: DFTB-Plus-User [mailto:
> dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] Per conto di Mohammad
> Amir Bazrafshan
> Inviato: lunedì 23 maggio 2022 20:23
> A: dftb-plus-user at mailman.zfn.uni-bremen.de
> Oggetto: [DFTB-Plus-User] Problem calculating phonon dispersion with
> phonons
>
>
>
> Dear all,
>
>
>
> I am learning DFTB+,The manual is too brief for phonon dispersion and I
> can't find an example. Although working with PHONOPY is handy, but I want
> to first calculate phonon dispersion with PHONONS to be more confident in
> phonon transport calculations. However, with any supercell size (using
> repeatgen), this error apprears :
>
>
> ERROR!
> -> Node contains superfluous free text: ' <HESSIAN.OUT FILE CONTENT> '
> Path: phonons/Hessian
> Line: 5-8 (File: phonons_in.hsd)
>
> I will appreciate if you can help me. Input files are attached.
>
>
> Thanks in advance
> M.Amir
>
>
>
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> ------------------------------
>
> Message: 2
> Date: Tue, 24 May 2022 00:30:42 +0000
> From: Filippo Balzaretti <filbalza at stanford.edu>
> To: "dftb-plus-user at mailman.zfn.uni-bremen.de"
>         <dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: [DFTB-Plus-User] DFTB+ density of states against VASP density
>         of states
> Message-ID:
>         <
> IA1PR02MB901737FF34CF821CEA1E03FBA0D79 at IA1PR02MB9017.namprd02.prod.outlook.com
> >
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
> I am comparing DFTB+ DOS with VASP DOS and, although the "shapes" are in a
> good agreement, the DFTB+ one is way higher than that from VASP. This
> doesn't depend on the system considered, but rather on the way both code
> are computing the DOS. This is a problem in the moment one is interested in
> comparing the areas, since any scaling of the curves would be completely
> arbitrary.
>
> My question is: why are the curves evaluated in DFTB+ much higher? What is
> the best way to compare them and be sure that the integral is
> representative of the number of electrons? Unfortunately I couldn't find
> any documentation on this.
>
> Here an original and scaled version of two DOS for you to understand what
> I mean. The arbitrary scaling factor for the visual comparison was chosen
> to let the maximum height of the DFTB curve be the same of that of the DFT
> curve. The smearing used for both curves is the same (Methfessel-Paxton,
> order 1, sigma = 0.2).
>
>
> [cid:c0e5c2d1-3d96-41bb-b551-c8b0f2796f99][cid:15fff45c-e313-4aaa-988c-75fa4327fee5]
>
> Thank you for helping me out!
> Best,
> Filippo Balzaretti
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> End of DFTB-Plus-User Digest, Vol 93, Issue 21
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