Dear Prof. Peter Blaha sir,
Thank you sir for your suggestion. Now it is working fine.
Thanking you
regards,
G.Shwetha
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Why would you add relativistic -LOs for all atoms ?
Are they all "heavy" and contain p-states ??
First, use the "defaults" of initso and this is without RLOs.
Only when you "understand" when you should use a RLO, then add it.
Am 24.04.2013 13:14, schrieb shwetha gummula:
Thank you Prof. Peter
Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your
suggestions. I installed WIEN2k 12 version. Now it created case.inso
correctly given below.
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5Emin, Emax
0 0 1 h,k,l (direction of
Some additional comments.
You told us that you are using Wien2k 11, and the update list
[http://www.wien2k.at/reg_user/updates/] mentions that the initso_lapw
and make_inso_lapw scripts were completely rewritten in Wien2k 12.1 to
fix severe bugs that are in the 11 version.
P.S. I also use ch
Your case.inso file is wrong.
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5Emin, Emax
0 0 1 h,k,l (direction of magnetization)
41 number of atoms with RLO
1 -1.60 0.002 CONT atom-number, E-param for RLO
1
Dear Prof. Peter Blaha & WIEN2k Users,
I am doing spin-orbit calculations for the orthorhombic system.
I am using the wien2k 11 version. I have applied spin orbit coupling for
all the elements (default), case.inso file is showing like this
WFFIL
4 0 0 llmax,ipr,kpot
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