Dear quantum espresso users,
I am calculating density of states (DOS) for LaPO4. I am facing the
problem with Fermi energy. Which Fermi energy should I use for plotting
DOS, scf one or the nscf one as the Fermi energy of scf and nscf
calculation are different and Fermi energy of nscf calculation are changing
with k points. The scf calculations are well converged and for nscf
calculation I have used different k values (see attached file). In
attachment I have used Fermi energy = 7.17 eV (which matches for k = 10 and
12 of nscf calculation). I have given scf, nscf and dos input file in
attachement along with DOS plot and fermi energy. Are my Pseudo Potentials
compatible?Thanks and Regards Yogesh Kumar
Density of States Calculation for LaPO4.docx
Description: MS-Word 2007 document
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
