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["matthieu verstraete" <matthieu.jean.verstraete@gmail.com>]

The ddk is a "non-self-consistent-like" calculation - you should use tolwfr as a stopping criterion. See tutorial respfn 1.

Matthieu

On Mon, Dec 22, 2008 at 11:10 AM, Hana Milani <hana.milani@yahoo.com> wrote:

hi,

I do not work with anyone, but as far as I read the FAQ,, I think Sara 's got the same problem with me, although it seems that her problem goes back to RF calculation of homogeneous electric field and mine's about elastic properties.

Anyway I am working to get results for dopped system with the TM pseudopotential which is available in ABINIT, just to know whether 3d electrons are included in the valence band or not, I used a code of mine to see the basis! Maybe I have gone wrong!!!

I have used TM pseudo in ABINIT for single "O" and got converged. But for the TM pseudo in ABINIT, it seems that ecut 60 Ha suffices, according to some papers too.

I have got some good advices from  Dr. Aldo Humberto Romero about how to use k-point and nband and although I changed them and relaxed the system once again, I am stopped in the first round of ddk, the total energy does not decrease farther than 10^-9?!?! maybe it is the problem of mysystem~.

I am still stopped to get the results for the pure bulk system, then I should go through dopping.

Regards,
Hana



--- On Mon, 22/12/08, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:
From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
Subject: Re: [abinit-forum] nband and pseudopotential
To: sarayazdani@yahoo.com
Cc: forum@abinit.org
Date: Monday, 22 December, 2008, 1:13 AM


I take it you are working with Hana. So - you have fully converged your results with respect to kpoints, ecut, and nband, and you still get negative elastic constants? For ZnO too? If it's for your doped system it could be correct - there is no a priori reason it should be stable.

You say you generated a basis set - do you mean a pseudopotential? If so, it could simply be that your pseudopotential is bad, or has a ghost state. 60 Ha to converge is also quite high - which element needs this? Have you converged all of the pseudopotentials individually on some pure bulk or O2?

Matthieu

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
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