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Re: [abinit-forum] NaCl

From: kostja@iss.univ.uzhgorod.ua (Konstantin Z. Rushchanskii)
To: forum@abinit.org
Subject: Re: [abinit-forum] NaCl
Date: Fri, 8 Aug 2003 19:02:59 +0200 (UKR)
Organization: InPCSS
Return-receipt-to: kostja@iss.univ.uzhgorod.ua

Dear Murat,

>The calculations, regardless of used the cutoff and grid, give
>the same value of 35 GPa, which is larger than experimental value
>of 26 GPa.

This is typical results for LDA approximation. For better agreement with
experiment,
you should use pseudopotentials, which are constructed in GGA scheeme.

Regards,
K.R.
--
K.Rushchanskii, Dr.
Institute for Solid State Physics and Chemistry
Uzhgorod University, 54 Voloshyn St., 88000 Uzhgorod, UKRAINE
tel/fax +38 (03122) 3-23-39 e-mail: rushchanskii@mail.ru

NaCl, durandur, 08/08/2003
- Re: [abinit-forum] NaCl, Konstantin Z. Rushchanskii, 08/08/2003
- Re: [abinit-forum] NaCl, Martin Fuchs, 08/11/2003