[DFTB-Plus-User] [How to apply periodic condition] -DFTB-Plus-User Digest, Vol 108, Issue 4

[Mohammad Amir Bazrafshan]

Dear Faiza,

The xyz format does not have any information about the periodicity of the
structure, it just has the atomic coordination.
Since DFTB+ supports VASP files, you can prepare the structure in the VASP
format.

Best regards,
M.Amir

On Thu, Aug 17, 2023 at 1:31 PM <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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>    1. How to apply periodic condition (Faiza Nazar)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 16 Aug 2023 16:10:20 +0500
> From: Faiza Nazar <faiza.nazar95 at gmail.com>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: [DFTB-Plus-User] How to apply periodic condition
> Message-ID:
>         <CAC02cKFxS=ymAZc7XSzsWu4nPgOHoSAnGpF+6F4F8r68=
> mZGsA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello Everyone
> I want to apply periodic conditions but every time I get some errors. I
> don"t understand where I am making a mistake? Could anyone help me please.
>
> Geometry = {
>   xyzFormat {
>   <<< 'xtbopt.xyz'
>   }
> }
>
> Driver = ConjugateGradient {
> LatticeOpt = Yes
> Isotropic = Yes
> }
>
> Hamiltonian = xTB {
>   Method = "GFN2-xTB"
> }
>
> KPointsAndWeights = SuperCellFolding {
>   4   0   0
>   0   4   0
>   0   0   1
>   0.5 0.5 0.0
> }
>
> Reading input file 'dftb_in.hsd'
> Parser version: 12
>
>
> --------------------------------------------------------------------------------
>
> WARNING!
> -> This driver is deprecated and will be removed in future versions.
> Please use the GeometryOptimisation driver instead.
> Path: dftbplusinput/Driver/ConjugateGradient
> Line: 7-10 (File: dftb_in.hsd)
>
> WARNING!
> -> The following 1 node(s) have been ignored by the parser:
> (1)
> Path: dftbplusinput/KPointsAndWeights
> Line: 16-21 (File: dftb_in.hsd)
>
> ERROR!
> -> Code halting due to the presence of errors in dftb_in file.
>
> Thanks in advance
>
> *Faiza Nazar*
> *Ph.D. Research Scholar (Theoretical and Computational Chemistry)*
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