[Wien] LDA+U changed between the versions?

[mazin]

On 8/3/2010 11:28 AM, Peter Blaha wrote:
> What happens when you copy the clm* dmat* vorb* files from one directory
> to the other and continue.

As opposed to continuing from the same directory? I did not try, but I 
am not exactly sure what do you mean. I need to copy all input files as 
well, and then I do not understand what is the difference compares to 
just continuing from the same directory.

>
> Did you just reach another state ?

I do. The first iteration after switching the versions shows a very 
large charge distance, and then it converges - to the same valence 
state, sure, but the f states are shifted by about 1 eV w.r.t. the 
d-states (and Fermi).

> It could be because of different  mixing...

I do not see how. I start with the charge densities that in the old 
version were fully converged, the output was identical to the input.

Thanks
Igor


>
>> Thanks for your comments. It is a good idea to download a newer
>> version anyway, but unfortunately my problem is of different sort. I
>> can converged to the machine accuracy both calculations, WIEN2k_07 and
>> WIEN2k_09, and the results are physically different. I have no problem
>> with convergence in either case, and can verify manually that both
>> calculations are fully converged. The problem is therefore unrelated
>> to a possible bug in the mixing scheme.
>>
>

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