[Wien] Fwd: Regarding DFT+U Results

[Paresh Chandra Rout]

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 w2k
looking 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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