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

[shaymlal dayananda]

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 GGA2. then Scf+SP+U
3. then SCF+SP+U+SO4. 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 
ChamiPhD candidateKyushu University

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