[Wien] LM's up to 9 for AIM

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Wed Jan 14 14:31:03 CET 2004

> I'm working on the Bader-analysis (AIM) of a relatively large system.
> In order to get a 'good' electron density, I icreased the LM values for the
> lattice harmonics expansion in lapw2 up to L=9 for all atoms.

Usually it is sufficient to make it "non-selfconsistent".
I.e. increase LM in case.in2
     x lapw2
     x mixer

> After restarting the scf-cycle, the calculation stops at lapw0 in the
> second iteration with:
> 'LAPW0' - lmmax1 for jatom  3 gt 124

First, make sure that you are using the latest lapw0 version (see update
from 23.12.2003 for these high LM values).

Second, you must increase parameters in param.inc,  NCOM  (which is probably
   121 currently. It's value depends on the number of LMs (symmetry)

> Our automatically generated new LM pairs (according to the point symmety
> constraints)
> are not in the same order as the original ones created by the symmetry program.
> Does the order of the LM pairs in case.in2 plays any role?

I think it does not for "noncubic", but IT DOES !!! for cubic symmetry.
"Cubic" symmetry means positive atom-numbers in case.struct.

However, e.g. for AFM-calculations it may be important since
LM and -LM may interchange and are assumed to follow each other.


Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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