[Wien] E/V problem with gamma-Ce

[Laurence Marks]

While this is probably not the source of your problem (do you have the
correct number of atoms?), a mixing factor of 0.001 is way, way, way,
way too small -- use 0.1. I assume that your calculation converged,
although with this mixing factor it might well not.

On 6/2/07, fa kh <fa_kheradmand at yahoo.com> wrote:
>
>
> Dear Wien2k users:
> We are running WIEN2k_07.2 version and trying to obtain equilibrium volumes
> for both isostructural alpha and gamma phases of Ce crystal, which their
> structure is fcc.
> For alpha phase which its experimental lattice parameter is equal to 9.16517
> bohr, we applied GGA approximation and obtained a good E/V curve and thereby
> a good lattice parameter compared to the experimental value. But
> unfortunately for the gamma phase which its lattice parameter is 9.75477
> bohr, we are not successful. We applied GGA and LDA+U approximations, but
> the results of GGA and LDA+U optimizations are increasing straight lines.
> Thus there is no any minimum point, and the eosfit program cannot yield a
> reasonable lattice parameter for the gamma phase.
> This is in the case that the equilibrium volume for the gamma cerium was
> previously reported using LDA and GGA [PRL74, 2335 (1994)] and LSDA+U [PRB
> 59, 3450 (1998)]. We dont know what is the problem, and do appreciate any
> comments from you.
> We considered number of k-points =7000, mixing factor=0.001 and R_MT=2 bohr.
> Your,
> F. Kheradmand
>  ________________________________
> Don't be flakey. Get Yahoo! Mail for Mobile and
> always stay connected to friends.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED