Did you read the manual ?
Which switches do you need for LDA  + U etc. calculations ?
Why don't you use them ?


DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shaymlal 
dayananda [kcsdayana...@yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to do volume optimization with HUbbard-U+SO+SP

Dear Developers and WIEN2k users

I am quite new to WIEN2k code even though have tried examples and have some 
basic idea how to use it. I need your help to solve my problem regarding a 
Hubbard U calculation.

I tried to include hubbard-U correction in the volume optimization of U2Mo, an 
inter-metallic structure. I want to try different hubbard U (I tried 0, 1 ,2 
and 6 eV) values to see how it affect to the lattice constant. I followed the 
following steps as in NiO example.

1. Normal SCF with spin polarization(SP) with GGA
2. then Scf+SP+U
3. then SCF+SP+U+SO
4. Next I did volume optimization and got the V0

for all the U up to 6 eV.

But my problem is , I get the same lattice parameter for all the different U 
values which I was not expected. I am not sure whether my procedure is wrong. 
In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure 
whether this is the right command to include all SP+U+SO in the volume 

I appreciate if someone could advice me on this.

Thank you
PhD candidate
Kyushu University

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