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, <t...@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
<pbl...@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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