[Wien] Questions on using meta-GGA

[yuning wu]

Dear all,

Recently I am trying to do a calculation using meta-GGA. One questions 
stop me from moving on:

In init_lapw/lstart step, the program does not succeed in giving 
starting charge density with xc_type=27 (TPSS). The error message is 
"NSTOP= 362  FOR THE ORBITAL  3D*" for Fe atoms in the unit cell. By 
following userguid, I tried many different atomic configuration of Fe, 
but no good. Does anybody have good recommendation atomic configuration 
of Fe for TPSS initial charge density? Here I need a -nm calculation.

I am also thinking if I can use initial charge density generated from 
other xc_type (say, PBE) and do TPSS later. Is that OK if I cannot got 
TPSS go through?

Thanks in advance.

Cheers,
Yuning Wu
Graduate student
Department of Physics and the Quantum Theory Project
Gainesville, FL 32611