[Wien] Fwd: Regarding DFT+U Results

[Paresh Chandra Rout]

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
>>
>>
>>
>>
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>> --
>> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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