[Wien] Fwd: Regarding DFT+U Results

[tran at theochem.tuwien.ac.at]

You need -orb with lapw1:
x lapw1 -up -orb -p
x lapw1 -dn -orb -p
such that the orbital potential is also included in the Hamiltonian.

On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:

> Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U
> calculation  similar way  what I had done for GGA . The PDOS for GGA are
>  well matching with the pwscf PDOS. But GGA+U PDOS generated in w2klooking
> strange . 
> Here I am providing the command prompts for GGA+U PDOS calculation what I
> had used
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapw2 -qtl -up -p 
> x lapw2 -qtl -dn -p
> 
> After generating the case.int file I had run the 2 command line mentioned
> below
> x tetra -up -p
> x tetra -dn -p
> 
> Kind Regards
> Paresh
> 
> 
> On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
> wrote:
>       Nobody can help you with this information.
>
>       You have to tell us exactly what you have done. List explicitly
>       the commands you have used to get the DOS.
> 
>
>       Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:
>       Dear all,
>       I am facing a problem in GGA+U calculation as I am using
>       it for the
>       first time in w2k . The GGA+U DOS results are seems
>       strange . The
>       results are quite different from the PWSCF DOS while the
>       GGA results are
>       very similar in both PWSCF and W2K calculation. I am not 
>       sure whether
>       I have done it correctly or not. Any help would be highly
>       appreciated .
>       Here I am attaching the following files
>       case.inorb, case.indm,case.outputorbup,case.outputorbdn.
> 
> 
> 
>
>       Kind Regards
>       Paresh Chandra Rout
>       Research Scholar
>       Indian Institute of Science Education and Research, Bhopal
> 
> 
> 
> 
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> --
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