[Wien] LDA+U changed between the versions?

[Jian-Xin Zhu]

Hi Igor, 

Recently I tried the LDA+U calculation for another Ce compound in the quenched moment mode. 
It has difficulty in converge either. 
I am using the command: 

runsp_c_lapw -orb -so -cc 0.0001 -NI -i 40

But I did have success of LDA+U on iron pnictides with U up to 4 eV. 
For this, no spin-orbit option is switched on. As such, the following command is used

runsp_c_lapw -orb -cc 0.0001 -NI -i 40

I am running the wien2k.09.2. 

Thanks. 

Jianxin

On Aug 2, 2010, at 3:16 PM, mazin wrote:

> This may have been already discussed here, but here is the question:
> I have a calculation (CeTe3, if that matters) that was 2 years ago converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit.
> 
> Now if I try to run WIEN2k_09 on these files, it finds the calculation completely unconverged and eventually converges to a different solution, with the lower Hubbard band 1 eV higher and affecting the Fermi surface (the UHB is also higher by 1 eV). If I run my old WIEN2k_07 executable instead, I get the same result as before. In fact, my old calculation then appears fully converged when I run the '07 executable.
> 
> Has something drastically changed in the way how LDA+U is implemented or in the way how it interacts with spin-orbit?
> 
> Thanks!
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