[DFTB-Plus-User] WriteHS

[Georgia Polycarpou]

Dear Bálint,

Thank you for the prompt reply. 

----- Original Message -----
From: "Bálint Aradi" <aradi at uni-bremen.de>
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Sent: Thursday, March 22, 2018 3:55:41 PM
Subject: Re: [DFTB-Plus-User] WriteHS

Dear Georgia,

> I'm using the MPI version that you have suggested. I switched on the
> WriteHS option, because i need the overlap matrix but i obtained the
> following error: "Writing of HS not working with MPI yet". What would
> you recommend that I do in order to obtain overlap matrix?

Yes, indeed, this is something we did not implement yet in the
MPI-version, I am sorry. I'll try to fix that in the near future. I made
an issue on github:

https://github.com/dftbplus/dftbplus/issues/128

If you subscribe to it, you will get notified if it had been implemented.

In the mean time, you can use a serially compiled DFTB+ to read in the
charges you generated with the MPI-one and let it create the Hamiltonian
and overlap. The machine must, however, have enough memory to store at
least one copy of the full dense Hamiltonian.

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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