[Wien] Does it need to use -orb option in charactization for LSDA+EECE calculations?

Hamid Abbaszadeh Peivasti Wed, 2 Jan 2008 21:30:36 +0330

Dear WIEN2k users;

I uesd LDA by EECE for calculating a case. Does  it need to use -orb option
in finding electronic band structures  for LSDA+EECE calculations and in SCF
cycles?

-- 
H. Abbaszadeh

Peter Blaha Sun, 06 Jan 2008 10:29:52 +0100




I guess it means you ran:   runsp -eece
When calculating the bandstructures, you need to supply -orb for lapw1; 
i.e.   x lapw1 -up/dn -orb -band     to use case.vorb (generated in the 
scf cycle)

Reference: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00815.html