[DFTB-Plus-User] R: Re: geometric optimization

[ahmed Mahmoud]

Hi,


Thanks
for answer. I also think using a field may not work in my case. However, I have tried using normal conjugate-gradient (once indicating the moved atoms and once without indicating them) but I got the following error:

ALLOCATION
ERROR: array is already allocated

 

The
error comes up after finishing the transport calculation ”saving the charges”,
in the first geometric step!I attached my dftb_in file if that can help in figuring out the problem.
Thanks in advanceAhmedDate: Mon, 7 Jan 2013 16:33:59 +0100
From: pecchia at ing.uniroma2.it
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] R: Re:  geometric optimization

Hi,
You can use the normal conjugate-gradient driver. This relax all atoms excluding contacts.
I think there are several conceptual differences between a relaxation of a closed system in a field and an open system under bias. 
Concerning constrained charges, the dftb+negf version does not have this feature. I will think about it. 
Thanks
Alex


Inviato da Samsung Mobile 
ali sadeghi <ali.sadeqi at gmail.com> ha scritto:
Hi Ahmed, 


 Is it possible to
perform geometric optimization on a device under bias? How should the code be
organized in this case?
I think you do not need the NEGB tool for this purpose. Just apply an electric field to your system according to the desired bias. Then just relax the geometry as usual.

 Best,Ali.
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