LDA/LSDA in Elk

 

Andrew Shyichuk - 2020-08-31

Dear Users and Developers,

Is there a reason for Perdew-Zunger LDA being spin-unpolarized in Elk (xctype 2)?
When trying a spin-polarized calculation, it results in an error:
Error(init0): requested spin-polarised run with spin-unpolarised exchange-correlation functional

Thank you.
Andrew

 

• • 
    

J. K. Dewhurst - 2020-09-03

Hi Andrew,

I think this was the first functional we implimented, before Elk was a spin-polarised code. The Perdew-Zunger functional [Phys. Rev. B 23, 5048 (1981)] was superceded by Perdew-Wang [Phys. Rev. B 45, 13244 (1992)] and so we updated this when spin-polarisation was added.

You can still use the spin-polarised Perdew-Zunger functional via Libxc:

xctype
  100  1  9

Regards,
Kay.

 

https://sourceforge.net/p/elk/discussion/897820/thread/9d5f437546/