[DFTB-Plus-User] Unable to get "DFTD3" installed.

[siddheshwar chopra]

Dear Sir,
I am so thankful to you for explaining properly. Following your guidance, I
successfully compiled the DFTB+ along with ARPACK and dftd3. I used the
second method ( not the get_opt one) and fond it very easy.

Thank you again. Now I want to integrate NEGF too. Will let you know if I
face any issues in installing that.

Best Regards,

On Tue, Apr 17, 2018 at 9:39 PM, siddheshwar chopra <sidhusai at gmail.com>
wrote:

> Dear Sir,
> Thank you so much Sir for your detailed advice. I will try them and once
> installed will let u know.
> Only one doubt still. If I compile alongwith the dftd3, then will I get
> the dftb+ executable which includes dftd3 straightaway? Then what is the
> purpose of dftd3 executable which I just generated separately?
> Please pardon me if the question is too simple.
>
> Regards,
>
> On Tue 17 Apr, 2018 8:40 pm Bálint Aradi, <aradi at uni-bremen.de> wrote:
>
>> You have two options:
>>
>> * Either download dftd3 with the get_opt_external tool and set
>> COMPILE_DFTD3 := 1, so that the library is built when the DFTB+ is
>> built. This is the recommended way.
>>
>> * Alternatively, if you already compiled libdftd3, you can set
>> COMPILE_DFTD3 := 0, and make sure, that DFTD3_INCS includes (with -I)
>> the folder, where the *.mod files of dftd3 can be found and DFTD3_LIBS
>> links the libdftd3.a from the proper location. This is not recommended,
>> unless you are skilled in compiling and linking codes on your own.
>>
>> > # Set the compile time include and the link time library options for
>> > # dftd3-lib. Ignored if WITH_DFTD3 has been disabled or COMPILE_DFTD3
>> > enabled.
>> > DFTD3_INCS := -I /DFTB+/dftd3-lib-master/prg
>> > DFTD3_LIBS := -L /DFTB+/dftd3-lib-master/lib -ldftd3
>>
>> -I needs the path, where the mod-files are.
>>
>> But I really recommend, that you try to find somebody in your local
>> environment, who is experienced with compiling and linking codes, as
>> given step by step advices remotely is very difficult, while somebody
>> skilled could probably solve your problems in 5 minutes locally.
>>
>>   Best regards,
>>
>>   Bálint
>>
>>
>> --
>> 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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>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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>
>


-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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