WT18: How to do SCF calculation using onsite exact-exchange and hybrid functionals with WIEN2k

WT18: How to do SCF calculation using onsite exact-exchange and hybrid functionals for correlated electrons with WIEN2k
More on WIEN2k: tiny.cc/w2k
#WIEN2k_tutorial #PhysicsSchool20
Website: just.edu.bd/t/...
Twitter: / rashid_phd

[@bolphysics46]

very helpful thanks a lot.

[@phy22]

Glad it helped!

[@moulayyoussefraia5600]

thank you so much

[@phy22]

You're welcome!

[@felipeoliveira8440]

Congratulations on the work and dissemination of knowledge. Can you ask me a question about using MPI?

[@phy22]

I don't use cluster, so do not have any idea about using MPI.

[@moulayyoussefraia5600]

how we can use B3LYP in this case ?

[@ibtihalesalma6275]

plz can you show me how i can do calcul of anisotropy with wien2k,thanks so much.

[@phy22]

Have no idea!

[@domel787]

Assalam o Alaikum. Many many thanks sir. God bless you... Sir here is one question... Can we do these calculations without spin polarization??? SAJID KHAN

[@phy22]

WAlaikum-salam. Welcome! This is for spin-polarized calculation. If you want to force a non-magnetic solution you can constrain the spin-polarization to zero using runsp_c_lapw.

[@domel787]

@@phy22 Thanks a lot sir. Sir your tutorials make wien2k more and more easier... Sir God bless you. SAJID KHAN

[@elasundar2691]

Sir can you please help me?, What kind of information we get from DOS plot and how to write in research paper.? Kindly please

[@phy22]

This will depend on the system and DOS. I'm still learning this!