<div dir="ltr">Thank you very much sir . I get the correct result now. I have one more query . Do I have to run <div> x lapw2 -up -orb -p command line or this is not necessary ?</div><div><br></div><div>Kind Regards</div><div>Paresh</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Feb 25, 2016 at 12:48 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You need -orb with lapw1:<br>
x lapw1 -up -orb -p<br>
x lapw1 -dn -orb -p<br>
such that the orbital potential is also included in the Hamiltonian.<div class="HOEnZb"><div class="h5"><br>
<br>
On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U<br>
calculation similar way what I had done for GGA . The PDOS for GGA are<br>
well matching with the pwscf PDOS. But GGA+U PDOS generated in w2klooking<br>
strange . <br>
Here I am providing the command prompts for GGA+U PDOS calculation what I<br>
had used<br>
x lapw1 -up -p<br>
x lapw1 -dn -p<br>
x lapw2 -qtl -up -p <br>
x lapw2 -qtl -dn -p<br>
<br>
After generating the <a href="http://case.int" rel="noreferrer" target="_blank">case.int</a> file I had run the 2 command line mentioned<br>
below<br>
x tetra -up -p<br>
x tetra -dn -p<br>
<br>
Kind Regards<br>
Paresh<br>
<br>
<br>
On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>><br>
wrote:<br>
Nobody can help you with this information.<br>
<br>
You have to tell us exactly what you have done. List explicitly<br>
the commands you have used to get the DOS.<br>
<br>
<br>
Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:<br>
Dear all,<br>
I am facing a problem in GGA+U calculation as I am using<br>
it for the<br>
first time in w2k . The GGA+U DOS results are seems<br>
strange . The<br>
results are quite different from the PWSCF DOS while the<br>
GGA results are<br>
very similar in both PWSCF and W2K calculation. I am not <br>
sure whether<br>
I have done it correctly or not. Any help would be highly<br>
appreciated .<br>
Here I am attaching the following files<br>
case.inorb, case.indm,case.outputorbup,case.outputorbdn.<br>
<br>
<br>
<br>
<br>
Kind Regards<br>
Paresh Chandra Rout<br>
Research Scholar<br>
Indian Institute of Science Education and Research, Bhopal<br>
<br>
<br>
<br>
<br>
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