Chaitanya Varma

Hi, In the website ("https://elk.sourceforge.io/") it is shown that from elk-9.1.15 onwards "-removed potential-only meta-GGA functionals". is there any possibility of providing this option back, so that we can do calculations using TB09 or TASK functionals. thank you regards M Chaitanya Varma

Hi, In the website ("https://elk.sourceforge.io/") it is shown that from elk-9.1.15 onwards "-removed potential-only meta-GGA functionals". is there any possibility of provding this option back, so that we can do calculations using TB09 or TASK functionals. thank you regards M Chaitanya Varma

thank u i got it regards Chaitanya varma

I applied +U on d states of Zn and p states of oxygen to find the band gap variation...

Thank you, I used DFT+U previously, so now i am trying without U I will try to see...

Hi, I am trying to calculate bulk modulus using eos, after doing elk run for scales...

may be this will be usefulhttps://quantumwise.com/documents/tutorials/latest/VASPScripter/index.html/chap.setup.html#sect1.test.vasp...

sorry, i want to know about identifying 4s and 3d electrons for Zn and 2s -2p electronic...