[Wien] How to do volume optimization with HUbbard-U+SO+SP

[shaymlal dayananda]

Dear Pro. Gerhard

Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw -orb -so " when I do volume optimization too. Because before I do volume opt. I followed1. run[sp]_lapw  : for normal scf with sp  then saved with " save_lapw 
2. I added SO with "initso_lapw" and " runsp_lapw -so" and saved3. LDA+U with "runsp lapw -orb -so"

Next thing I want is to do volume optimization. But I am not sure whether I needs to use orb/so since I already added them?  Or can I go directly to volume optimization with "runsp lapw -orb -so" skipping the three steps I mentioned above.
I am sorry for my basic questions. Your answer helps me to do this correct.
Thank you in advance

Chami
 

    On Thursday, January 12, 2017 2:08 PM, "Fecher, Gerhard" <fecher at uni-mainz.de> wrote:
 

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

Ciao
Gerhard

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
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shaymlal dayananda [kcsdayananda at yahoo.com]
Gesendet: Donnerstag, 12. Januar 2017 19:58
An: wien at 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 optimization)

I appreciate if someone could advice me on this.

Thank you
Chami
PhD candidate
Kyushu University

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