Dear All Hi! Here i have a question regarding the LDA+U method that i couldnt find in the pw.x help file, I appreciate if you can assist me for that:
I am calculating a lanthanide oxide using GGA+U method , i want to apply U and J Hubbard values just to f electrons and not to the d electrons. I couldnt find any keyword in pw.x that i can apply the Hubbard parameters to specific orbitals, i can just set some values however i dont know the would be considered for which orbitals. Can you please clarify for me how to apply U and J Hubbard values just to f electrons and not to the d electrons. ? and also how pw.x apply the Hubbard parameters to different orbitals? Does it just choose the highest orbital or ..? Thanks in advance Meysam Pazoki Researcher, Chemistry Department Uppsala Univerity
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
