[DFTB-Plus-User] How to generate s-k files?

[李捷]

Dear Dr Aradi,

The other question I have is regarding the version of DFTB I use. The DFTB+
1.2 version I believe is the standard version but it is not a parallel
version (Correct me if I am wrong). I guess with this version I can't use
all the cores of my computer's processors in parallel which could
potentially compromise the calculation speed. Is it true that I have do
download the DFTB+MPI or the DFTB+MPI-NEGF version for parallel computing
and get the maximum out of all the cores?

Thanks for your help.

Best,

Jie

On Thu, May 21, 2015 at 8:46 PM, 李捷 <lijielile at gmail.com> wrote:

> Dear Dr. Aradi
> Thank you very much for sending me the files and I appreciate it a lot for
> your help. I will try to do some calculations of the system I am studying
> using the the files you sent me and see what will the result looks like.
>
> BTW, correct me if I am wrong, my understanding is that the s-k files for
> any element are highly dependable on the environment the element resides
> in. For example, the s-k files for Cu and C should be different in an
> environment where there are only Cu and C atoms (in case such a system
> exists) to those in an environment where there are  Cu, C, H, and O in the
> system.
>
> If the statement above is true, the system I am studying indeed contains
> Cu, C, H and O and the s-k files I don't have is between Cu and C. To
> generate s-k files for Cu and C which can best fit my system, I was
> wondering to start with some simple compound like CuHCO3 which includes all
> the elements I need but are much simpler in structure and use Material
> Studio to generate the s-k files. Please let me know if this is the right
> approach to proceed or if there is anything I am doing wrong?
>
> Thanks again for your help.
>
> Best,
>
> Jie
>
>
> On Wed, May 20, 2015 at 7:17 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:
>
>> Dear Jie,
>>
>> > Thank you very much for your reply and information. I definitely would
>> > like to try those files you mentioned but I can't find them from the
>> > link you sent. I appreciate it a lot if you can let me know how can I
>> > get them? We will definitely acknowledge your contribution in any
>> > resulting publications.
>>
>> attached you find the Cu-C files we have used in the mentioned article.
>>
>>   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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>>
>>
>
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