[Wien] not reproducing MM in Cr

Lyudmila Dobysheva lyuka17 at mail.ru
Fri Oct 9 13:01:03 CEST 2015


09.10.2015 12:42, Dr. K. C. Bhamu wrote:
> For AFM calculation:
> MMI001: 1.22743

If you do a GGA calculation you obtain for Cr more than one (but good 
lattice parameters), in LDA calculation you obtain around 0.4 (but 
lattice parameters a bit farther from experiment).

Best wishes
   Lyudmila Dobysheva
------------------------------------------------------------------
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
------------------------------------------------------------------
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
         lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------


More information about the Wien mailing list