[DFTB-Plus-User] Help required: Helical boundary condition (Ben Hourahine)

[rsaha at icredd.hokudai.ac.jp]

Hello Ben and other members of the Forum,

Thank you for your help, Ben.
The script is helpful to visualise the structure. I tried and it worked 
fine.

Other than this I have tried to submit the simple job aas the input 
given in the verion 20.1 manual. But I have got the error as follows,,,

Interpreting input file 'dftb_in.hsd'
------------------------------------------------------------------------
--------
ERROR!
-> Unknown boundary condition type 'H'
Path: dftb_in/Geometry/GenFormat
Line: 4-6 (File: dftb_in.hsd)

Thu Mar 25 10:39:31 JST 2021

Later I checked the version installed is DFTB+ 18.2 version. So, I guess 
the helical boundary condition can not be used in the 18.2 version. 
I asked for the up-gradation of DFTB to the latest version. I hope, I 
will work with it soon. 

Thank you all.
Regards
Ranajit



----- Original Message -----
From: dftb-plus-user-request at mailman.zfn.uni-bremen.de
Sent Date: 20:00:32 Thu March 25, 2021

> Send DFTB-Plus-User mailing list submissions to
> 	dftb-plus-user at mailman.zfn.uni-bremen.de
> 
> To subscribe or unsubscribe via the World Wide Web, visit
> 	https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

> 
> or, via email, send a message with subject or body 'help' to
> 	dftb-plus-user-request at mailman.zfn.uni-bremen.de
> 
> You can reach the person managing the list at
> 	dftb-plus-user-owner at mailman.zfn.uni-bremen.de
> 
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of DFTB-Plus-User digest..."
> 
> 
> Today's Topics:
> 
>    1. Re: Help required: Helical boundary condition (Ben Hourahine)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Wed, 24 Mar 2021 21:31:59 +0000
> From: Ben Hourahine <benjamin.hourahine at strath.ac.uk>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] Help required: Helical boundary
> 	condition
> Message-ID: <0e9d3507-229f-b9f6-98f0-a6d1a516e77a at strath.ac.uk>
> Content-Type: text/plain; charset=utf-8
> 
> Hello Ranajit,
> 
> there is an old script for repeating helical structures, which is 
posted at
> 
> https://gist.github.com/bhourahine/5c0bddab24687ed8902b82c5fdb744d7
> 
> to repeat a helical geometry, unlike the dp_tools scripts, you need to
> edit the gen file to add the repeats at the end of the file. For 
example
> for the C nanotube with a 10 fold rotation axis:
> 
>    2  H
>   C
>     1 1    0.2756230044E+01    0.2849950460E+01    0.1794011798E+01
>     2 1    0.2656226397E+01    0.2949964389E+01    0.3569110265E+00
>     0 0 0
>     0.2140932670E+01 18.0 10
> 2 9
> 
> where the repeats count from 0 (i.e. C convention). The script does 
not
> understand shifts in the origins.
> 
> The number of k-points along the translational direction often needs 
to
> be quite large to converge these structures.
> 
> Regards
> 
> Ben
> 
> 
> 
> On 23/03/2021 07:34, rsaha at icredd.hokudai.ac.jp wrote:
> > CAUTION: This email originated outside the University. Check before 
clicking links or attachments.
> >
> > Hello all Users,
> > I am new to the DFTB+ world.
> > Recently, I want to run some calculations using the helical boundary
> > condition.
> > I went through the manual and internet to find information about it. 
But
> > there is not much with the helical boundary condition under DFTB+.
> > I have tried "repeatgen" to check the input but it did not work.
> > I want to know how to check the inut geometry, let's say for 5
> > repeatative unit (as we check for 1D, 2D or 3D structure using 
repeatgen)
> >
> > It will be helpful, if any one can share and/or suggest how to do
> > calculations with helical boundary condition. What precauions I 
should
> > conider.
> > Thank you in advance.
> > Regards
> > Ranajit
> >
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> > https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fmailman.zfn.uni-bremen.de%2Fcgi-bin%2Fmailman%2Flistinfo%2Fdftb-plus-user&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C86e5269251f642262a3908d8edce2d48%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637520818129172013%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=h8d1LCWer%2BRwmHWfoGrjjkgYG3ouG%2FMlb4R7PbWc9l0%3D&reserved=0

> 
> -- 
> Dr.  B.  Hourahine,  Senior  lecturer
>             SUPA, Department  of  Physics,
>              University  of  Strathclyde,
>               John  Anderson  Building,
>           107 Rottenrow, Glasgow G4 0NG, UK.                    
>   +44 141 548 2325, benjamin.hourahine at strath.ac.uk
> 
> The  Department is  a partner  in SUPA,  the Scottish
>             Universities Physics Alliance
> The University  of Strathclyde  is a  charitable body,
>        registered in Scotland, number SC015263
> 
> 
> 
> ------------------------------
> 
> Subject: Digest Footer
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user

> 
> 
> ------------------------------
> 
> End of DFTB-Plus-User Digest, Vol 79, Issue 11
> **********************************************
>