The ABINIT Users Mailing List ( CLOSED )

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

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

On Sat, Dec 20, 2008 at 12:44 PM, sara yazdani <sarayazdani@yahoo.com> wrote:

I have used 7x7x5, 6x6x4, 8x8x8 and 6x6x3 all with 26 nband and 60Ha ecut.
I have all of their log files and outputs if you want I can send.

--- On Sat, 20/12/08, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:

From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>

Subject: Re: [abinit-forum] nband and pseudopotential

To: forum@abinit.org
Date: Saturday, 20 December, 2008, 3:39 AM

how about kpoints?

On Thu, Dec 18, 2008 at 8:32 PM, Hana Milani <hana.milani@yahoo.com> wrote:

yes I do, I have used several ecuts 45Ha to 75Ha, mostly 60 Ha

---

From: lan haiping <lanhaiping@gmail.com>
To: forum@abinit.org
Sent: Thursday, December 18, 2008 11:00:58 PM
Subject: Re: [abinit-forum] nband and pseudopotential

Do you ever try to increase ecut ?
i donot understand why you increase nbands for elastic properties .

best

On Fri, Dec 19, 2008 at 1:44 AM, Hana Milani <hana.milani@yahoo.com> wrote:

Dear abinit users,

I have used TM pseudopotential available in abinit website for doped zinc oxide with Cu.

Having generated the basis set for Zn, I have found that the 3d electrons are included in the valence band. But still I have difficulty in nband.

First, I considered the nband as having Zn, 3d and 4s together with O, 2s, 2p and 3s equal to 22 for the bulk, then for the dopped system I added 12 for Cu.

Calculating the elastic properties, I received negative results!!! Reading the FAQ in abinit, I increased the nband for the bulk ZnO to 26, still the results are off !!!

Does anyone have similar experience with this system? what's the best nabnd for Zinc Oxide undoped/doped with Cu?

Regards,
Hana Milani

Ph.D student of condensed matter

--
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping@gmail.com, hplan@pku.edu.cn

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

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

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

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500