[Wien] Fwd: Regarding DFT+U Results

[tran at theochem.tuwien.ac.at]

No. Look at the UG.

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

> Thank you very much sir . I get the correct result now. I have one more
> query . Do I have to run  x lapw2 -up -orb -p command line or this is not
> necessary ?
> 
> Kind Regards
> Paresh
> 
> On Thu, Feb 25, 2016 at 12:48 PM, <tran at theochem.tuwien.ac.at> wrote:
>       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
> 
> 
> 
>
>             _______________________________________________
>             Wien mailing list
>             Wien at zeus.theochem.tuwien.ac.at
>             http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>             SEARCH the MAILING-LIST at: 
>             http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
>
>             --
>             --------------------------------------------------------------------------
>             Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
>             A-1060 Vienna
>             Phone: +43-1-58801-165300             FAX:
>             +43-1-58801-165982
>             Email: blaha at theochem.tuwien.ac.at    WIEN2k:
>             http://www.wien2k.at
>             WWW: 
>              http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>             --------------------------------------------------------------------------
>             _______________________________________________
>             Wien mailing list
>             Wien at zeus.theochem.tuwien.ac.at
>             http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>             SEARCH the MAILING-LIST at: 
>             http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> 
> 
>