LDAU and LSORBIT

[leegeunsik]

Dear all,

I wonder if anyone has tried both LDAU and LSORBIT at the same time.
When I tried, I got strange total energies in the early iterations like below.

N E dE d eps ncg rms rms(c)
DAV: 1 -0.223027863198E+03 -0.22303E+03 0.22881E+03 1512 0.705E+00 0.137E-01
DAV: 2 -0.445175796306E+03 -0.22215E+03 -0.21009E+03 1496 0.102E+01 0.962E+01
DAV: 3 -0.732850936774E+08 -0.73285E+08 -0.37199E+08 1864 0.752E+01 0.182E+03
DAV: 4 -0.212491745036E+08 0.52036E+08 -0.18569E+08 1536 0.339E+03 0.115E+03
DAV: 5 -0.107128117241E+09 -0.85879E+08 -0.40380E+07 1888 0.242E+03 0.146E+03
DAV: 6 -0.842499016212E+07 0.98703E+08 -0.43552E+07 1824 0.437E+03 0.148E+03
DAV: 7 -0.294821312729E+06 0.81302E+07 -0.19371E+06 1928 0.466E+03 0.119E+03
....

Following is my INCAR.

SYSTEM = Yb
ISTART = 1
ICHARG = 1

LWAVE= .FALSE.
LCHARG= .FALSE.
NPAR = 4
NELM=200

LDAU=.TRUE.
LDAUTYPE=1
LDAUL= 0 3 0 0
LDAUU= 0.0 1.0 0.0 0.0
LDAUJ= 0.0 0.0 0.0 0.0

NBANDS=488
LNONCOLLINEAR = T
MAGMOM = 18*0 0 0 0 0 0 0 0 0 0 0 0 0 66*0 12*0 18*0

Regards,
Geunsik

[leegeunsik]

The problem disappears when I include LMAXMIX=6.
It seems related somehow, but I wonder how.

Regards,
Geunsik

[Neutrino]

Hi leegeunsik,


Have a look at the following manual pages:

http://cms.mpi.univie.ac.at/vasp/vasp/LSORBIT_tag.html

http://cms.mpi.univie.ac.at/vasp/vasp/P ... ec:lmaxmix



Mostafa