[DFTB-Plus-User] R: buildwire script

[Bálint Aradi]

Just an additional comment, in case somebody uses the Conda version of
DFTB+: The DFTB+ version distributed over Conda does not contain the
transport extension, yet. We are working on this and hope to be able to
provide a full featured DFTB+ via Conda soon. In the mean time, you

* either have to compile DFTB+ yourself

* or use the precompiled version of 20.1

https://github.com/dftbplus/dftbplus/releases/download/20.1/dftbplus-20.1.x86_64-linux.tar.xz

which also contains the buildwire script.

Best regards,

Bálint


On 09.11.20 23:50, Ben Hourahine wrote:
> Hello,
> 
> you will also need to compile the code with transport enabled for
> buildwire to be built. For recent versions of the code, the cmake flag
> is -DWITH_TRANSPORT=TRUE
> 
> You can then find the script in whatever the build directory (probably
> _build/ ./prog/transporttools/buildwire ) or installed (is make
> install). Or try
> 
> find . -name buildwire
> 
> Regards
> 
> Ben
> 
> On 04/11/2020 22:00, Alessandro Pecchia wrote:
>>
>> Hi Anes,
>>
>>  
>>
>> you can find tools for transport in  prog/transporttools
>>
>> The folder contains codes like buildwire.f90, setupgeom.f90, etc.
>>
>> After successful build all binaries can be found in
>> build/prog/transporttools
>>
>>  
>>
>> Alessandro
>>
>>  
>>
>>  
>>
>>  
>>
>> *Da:*DFTB-Plus-User
>> [mailto:dftb-plus-user-bounces at mailman.zfn.uni-bremen.de] *Per conto
>> di *anes khe
>> *Inviato:* mercoledì 4 novembre 2020 20:36
>> *A:* dftb-plus-user at mailman.zfn.uni-bremen.de
>> *Oggetto:* [DFTB-Plus-User] buildwire script
>>
>>  
>>
>> Dear USERS
>> I need to use DFTB+  to perform transport calculations in my material
>> .as first step I'm trying to follow this Tutorials
>> http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/tutorials/cecamhp/html/transport.html#non-scc-pristine-armchair-nanoribbon
>> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.dftb-plus.info%2Ffileadmin%2FDFTB-Plus%2Fpublic%2Ftutorials%2Fcecamhp%2Fhtml%2Ftransport.html%23non-scc-pristine-armchair-nanoribbon&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C50b55be93b044d2bd3ad08d8810d2191%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637401241206465160%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=ONM1cZi2awhOQhUEeEUqqxI2R59QVZusjpKfP%2FNbEMQ%3D&reserved=0>),
>>  where can I  find the “buildwire” script , please !!!
>> thanks
>>  
>>
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> 
> -- 
>         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
> 
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>             Universities Physics Alliance
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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