LMAXMIX and LDA+U??

Message

Danny · #1 Post by **Danny** » Sun Mar 09, 2008 11:18 pm

Hi,

I have a smalle question about this parameter with regard to it's use when doing a bandstructure calculation on an LDA+U system.
The manual tell's that this parameter should be set to 4 or 6 for respectively d and f shells...the problem is I use the +U on a p shell only(Germanium, only way to get a bandgab in the DOS). I found that also 1 and 2 are acceptable values but what I could not figure out is the relation between the values and orbitals.
normally s->l=0, p->l=1, d->l=2, f->l=3
What does LMAXMIX mean when it is 1 and 2? is 3 also a possible value?

thx
Danny

Danny · #2 Post by **Danny** » Tue Mar 11, 2008 12:38 pm

anyone?

#3 Post by **admin** » Thu Mar 13, 2008 2:33 pm

LMAXMIX is the highest l-component included for charge density mixing and stored on CHGCAR. for accurate results you need at least LDAUL+LDAUL values. As the Ge-PP only includes s and p
electrons, the default setting (2) should be suffcicient.

Danny · #4 Post by **Danny** » Thu Mar 13, 2008 11:04 pm

oh, so it's supposed to be the sum of the highest l-components of different atoms...ok, that explains it.

Thx
Danny