[Wien] LDA+U

Rocquefelte Xavier.Rocquefelte at cnrs-imn.fr
Sun Mar 4 15:38:12 CET 2012

No, the problem is not in the case.in1 file.
Did you calculate the partial charges for spin down too?
If you are using the w2web interface, you should clic on spin down and 
redo the different steps before plotting the DOS.
It is similar for the band structure.



On 03/04/2012 02:43 PM, ???? ??? ?????? wrote:
> Dears developer and subscribers
> I tried to calculate the LDA+U for Er.
> I statrt with spin polrized
> then jcontso Er
> -spin orbital
> -dm
> -orb
> after the scf has finishe I calculated the band structure and the DOS 
> for SPIN-UP only.
> I can't do them for SPIN-DOWN
>  the proplem may be in the case.in1.
> please advice me how can I calculate the SPIN-DOWN
> thanks in advance
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120304/78d1f322/attachment.htm>

More information about the Wien mailing list