Assalam o Alaikum and thank you so much sir. God bless you with everything you want. SAJID KHAN
@phy223 жыл бұрын
Walaikum-salam. May Allah bless you.
@domel7873 жыл бұрын
@@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
@phy223 жыл бұрын
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.
@domel7873 жыл бұрын
@@phy22 ok sir that's right. Thank you so much sir. SAJID KHAN
@musabd1545 Жыл бұрын
SALAM, what is QSGW METHOD ? PLEASE . AND THANKS .
@domel7872 жыл бұрын
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
@salemhebri4442 жыл бұрын
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
@domel7872 жыл бұрын
@@salemhebri444 No I think you should try, x tetra -hf
@salemhebri4442 жыл бұрын
@@domel787 thank you
@salemhebri4442 жыл бұрын
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-rk2nz3 жыл бұрын
can you make video YS-PBE0 + SOC
@vianneytuyikeze25733 жыл бұрын
Salam, for the initialization, why did you choose bandrangs (15)? What are the criteria for the choice of this bandrang?
@phy223 жыл бұрын
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.
@vianneytuyikeze25733 жыл бұрын
@@phy22 Thank you for your answer
@preetikumari18989 Жыл бұрын
Hello sir, When I am performing the same calculation for non magnetic case. I m getting an error. How to resolve that
@naincypandit73343 жыл бұрын
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
@phy223 жыл бұрын
You may find the details in the WIEN2k Tutorial site tiny.cc/w2k