[Wien] Ni-non magnetic problem with GGA

[Dominik Legut]

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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


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 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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