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

[MF]

Hi Jie, 

The regular version, DFTB+ 1.2, can use all the CPUs within a node (openMP). You need to set the environment variable OMP_NUM_THREADS to the number of threads/cores you want to use in your run script. You should be able to find ample information online about this. The mpi version is for running on multiple nodes and is only really useful for very large systems and computer systems with fast network connections (i.e. Infiniban)

Cheers

Sent from my iPhone

> On May 21, 2015, at 8:37 PM, 李捷 <lijielile at gmail.com> wrote:
> 
> 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/
>>> 
>>> 
>>> _______________________________________________
>>> DFTB-Plus-User mailing list
>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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> 
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