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, 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, wrote:
> You need -orb with lapw1:
> x lapw1 -up -orb -p
> x lapw1 -dn -orb -p
> su
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
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 calculati
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 i
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
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