Hello
i have worked by abinit and now i am going to calculate spin-orbit coupling by abinit.can i do this calculation by abinit?
Best regards.
spin orbit coupling
Moderator: bguster
Re: spin orbit coupling
Yes, see the tutorial called "spin" and for PAW, see the input variable pawspnorb.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Re: spin orbit coupling
Dear Jzwanzig,
Thank you for your guide,i studied that tutorial and variable for spin-orbit coupling but if i use this variable i have to use paw but there are not any paw psudopotential for my atoms in abinit (Bi,Te).in this tutorial there is input variable so_psp for spin orbit coupling too,can i use this variable with hgh psudopotentials?would you please guide me about this two variables?
Best regards.
Mina.
Thank you for your guide,i studied that tutorial and variable for spin-orbit coupling but if i use this variable i have to use paw but there are not any paw psudopotential for my atoms in abinit (Bi,Te).in this tutorial there is input variable so_psp for spin orbit coupling too,can i use this variable with hgh psudopotentials?would you please guide me about this two variables?
Best regards.
Mina.