WT17: How to do SCF calculation using DFT+U method with WIEN2k | Hubbard model

WT17: How to do SCF calculation using DFT+U method with WIEN2k | Hubbard model | GGA+U method | LDA+U method
More on WIEN2k: tiny.cc/w2k
#WIEN2k_tutorial #PhysicsSchool20
Website: just.edu.bd/t/rashid
Twitter: / rashid_phd

[@ayyoubbezzalla8137]

Great and awsome explications.

[@phy22]

Thanks

[@rishikeshpokar6249]

Thank you so much for this video. I just started learning how to do DFT+U calculations and was having troubles.

[@phy22]

You're welcome!

[@domel787]

Assalam o Alaikum, Sir for ternary compound how can I make changes in .inorb and .indm files? Thanks sir SAJID KHAN

[@salemhebri444]

Salam, Many thanks

[@phy22]

Walaikum-salam and welcome!

[@domel787]

Sir this necessary that we must do the Hubbard calculations for spin polarization??? Can we do DFT+U without spin polarization???? Thanks

[@benhlimazoulikha5912]

Thank you sir for this video but when il run single_prog. And isolent lapwdm il found lapwdm -Error

[@mubashirhussain-gc6ys]

Asslam o Alaikum Sir. If We have a doped system such as In-BaGeO than how can we select 'natorb;'

[@uzairfarooq273]

How to do calculation on gpu instead of cpu?

[@moulayyoussefraia5600]

Thank you for this video, how to do optimization with GGA+U or LDA+U ?

[@phy22]

You can do so by modifying optimize.job file.

[@moulayyoussefraia5600]

@@phy22 I don't know this modification in optimiazation.job file, you can help me and thank you so much

[@phy22]

1. Initialize for spin-polarization calculation 2. modify .inorb and .indm files according to your system of study 3. proceed for optimization as usual 4. replace "run_lapw" in optimize.job with "runsp_lapw -orb" 5. run optimize.job

[@moulayyoussefraia5600]

@@phy22 thank you so much, wa jazaka llaho khayran

[@manishdebbarma9112]

Many many thank you sir for making video about dft+u. Sir, one request if possible please show us how we perform Gibbs thermodynamic calculations in wien2k? Please sir. Manish Debbarma Tripura University Agartala

[@phy22]

You're welcome! Will try in future!

[@khelfaouifriha5246]

thanks sir, should I do scf calculation without U before doing it with hubbard?

[@phy22]

as you wish

[@Sarasara-bo5rn]

Thank you so much sir ,pleas can you help me , what is the values of U_eff for Rh

[@phy22]

Welcome! Sorry, I don't know. The U value is often tuned semiempirically to make a good agreement with experimental or higher level computational results.

[@salemhebri444]

Salam Alikum and many thanks. In the file inorb line 3, what is the meaning of nlorb and lorb. Line 5 what is the difference between nsic 0 , AMF 1.... Thank you

[@phy22]

Walaikum-salam and welcome. nlorb: number of orbital moments for which Vorb shall be applied lorb: orbital numbers (repeated nlorb-times) You shall find the details in the user guide.

[@tawqeermir1423]

sir can u please upload a video about calculating band gap.

[@phy22]

Band gap is calculated during the SCF calculation. You can use "analysis" as discussed in the video to know the gap. For more details about using "analysis" you may watch this video kzbin.info/www/bejne/fHjGXnV6o7iLebM

[@elkrimiyoussef7992]

Hello my friends. How to do Optimization by the GGA + U method ??? that tell you how to determine the parameter of the mesh by the method GGA + U or LDA + U ??????

[@phy22]

I didn't understand your question about mesh. To optimize a structure with GGA+U follow the following steps: 1. Initialize for spin-polarization calculation 2. modify .inorb and .indm files according to your system 3. proceed for optimization as usual 4. replace "run_lapw" in optimize.job with "runsp_lapw -orb" 5. run optimize.job

[@manishdebbarma9112]

Sir, Is there any U, J or U_eff value for the different atoms?

[@phy22]

The U value is not known and practically is often tuned semiempirically to make a good agreement with experimental or higher level computational results. One needs to find out what is the best value for the system he is studying.

[@manishdebbarma9112]

Thank you sir... I have lots of question to you sir related to wien2k. Please guide us through your channel Or your website. Thankyou sir, Manish Debbarma.

[@phy22]

You're welcome! If you let me know the topics to cover, I shall try.

[@1986loverboy]

how to select nlorb and lorb for samarium (Sm)?

[@phy22]

It depends on the choice of orbitals.

[@1986loverboy]

As Samarium has 4f electron so I choose f orbital. Is it possible to do the calculation for both d and f orbitals?

[@phy22]

For f only: 1 3 and for both d & f: 2 2 3.

[@1986loverboy]

@@phy22 thank you.

[@1986loverboy]

@@phy22 if I choose both d and f then what will be the format of U and J in the .inorb file