[Wien] LDA+U changed between the versions?

[Peter Blaha]

I assumed you are running on different machines ....

So now it is even easier to find out, where the differences come from.

Just run 1 iteration and compare the scf file (and *vorb* files) to see
where the differences are.
Do they come from orb, lapw1, lapwdm ???

Without any detailed info, I cannot help.

>> 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.
>>>
>>
>

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria