WT22: SCF calculation, plot DOS, PDOS and band structure using YS-PBE0 functional with WIEN2k

[@domel787]

Assalam o Alaikum and thank you so much sir. God bless you with everything you want. SAJID KHAN

[@phy22]

Walaikum-salam. May Allah bless you.

[@domel787]

@@phy22 Assalam o Alaikum, Sir before Hybrid scf you did ordinary pbe scf. Is this necessary or we can do directly Hybrid scf after initialization? Thanks sir SAJID KHAN

[@phy22]

Walaikum-salam. As you can see in the video I needed the value of NBAND to initialize hybrid calculation. So I did the scf calculation with PBE first.

[@domel787]

@@phy22 ok sir that's right. Thank you so much sir. SAJID KHAN

[@musabd1545]

SALAM, what is QSGW METHOD ? PLEASE . AND THANKS .

[@domel787]

Assalam o Alaikum, Sir I want to ask a question. Sir if I am not using the scripts as I have different structure then after the command x lapw2 -qtl -redklist Should I use x tetra -redklist OR x tetra -hf ???? Thanks sir and I am waiting for your reply SAJID KHAN

[@salemhebri444]

Salam Alikum, Did you have got any response. For me I used with tetra redklist but the results are the same us with GGA. Thank you

[@domel787]

@@salemhebri444 No I think you should try, x tetra -hf

[@salemhebri444]

@@domel787 thank you

[@salemhebri444]

Salam Alikoum, Thank you so much for this video and god bless you. I just one question when I use x tetra. Which flag should I use -redklist or -hf. Thank you sir

[@TuanVu-rk2nz]

can you make video YS-PBE0 + SOC

[@vianneytuyikeze2573]

Salam, for the initialization, why did you choose bandrangs (15)? What are the criteria for the choice of this bandrang?

[@phy22]

Walaikum-salam. As discussed in the video NBAND need to be at least NBAND_occopied +1. As for the system that I discussed in the video NBAND_occopied = 12 and NBAND_total = 17. So I chose NBAND = 15, something in the middle. I don't know if I were to chose NBAND = 16 or 17, the result would be different or not.

[@vianneytuyikeze2573]

@@phy22 Thank you for your answer

[@preetikumari18989]

Hello sir, When I am performing the same calculation for non magnetic case. I m getting an error. How to resolve that

[@naincypandit7334]

Hii can you just tell me how to install Bolltztrap ?? I tried it but my parallel studio lisence is expired and I m stuck in it. Please help me out

[@phy22]

You may find the details in the WIEN2k Tutorial site tiny.cc/w2k