[Wien] Ni-non magnetic problem with GGA

[Yushan Wang]

hi, this is a frequent problem, not nly the E~V but also E~c/a.
yushan

On Tue, 26 Oct 2004, Dominik Legut wrote:

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> Dear Wien users,
>
> We have found some incosistency during energy-volume calculation of Ni
> with GGA. When we ran a calculation of the bcc or fcc structure of Ni
> without spin-polarization (NM) the energy-volume curve is  not
> continuous (the energy jump is about 5mRy/atom).
> The situation occurs at certain volumes, that are depending on the Rkmax
> parameter. For instance, for the Rkmax=9.5 the discontinuity of total
> energy for energy-volume of bcc non-magnetic Ni is about 66.2 a.u.^3/atom, i.e.
> 90% of equilibrium volume per atom. In close neighbourhood of the
> discontiunity the calculations do not converge. It does not depend on the
> number of K-points. We have checked it for a few calculations within
> (290-637)KPs in ireduccible Brill. zone.
>
> The discontinuity vanishes if the spin-polarization is turned on for
> GGA or the LDA(LSDA) is used.
>
> Has anyone experienced such a strange behavior ?
> Please, comment it.
>
> Parameteres of the calculation:
> RMT=2.0
> GMAX=12
> lmax=9
> KPs input: 2000-4000
> Rkmax=6-10
>
> Thank a lots
>
> M. Zeleny, D. Legut
>
>
> - ---------------------------------------------------------------------
>  Dominik Legut                               tel.+420/5/32290461
>  Institute of Physics of Materials           fax.+420/5/41218657
>  Academy of Sciences of the Czech Republic   email: legut at ipm.cz
>  Zizkova 22, Brno
>  CZ-616 62
> - ---------------------------------------------------------------------
>
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