Dear experts, In the manual it was given as, *Default:* for an insulator, nbnd <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nbnd> = number of valence bands (nbnd <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nbnd> =* # of electrons* /2); for a metal, 20% more (minimum 4 more)
My doubt here is, doest the *# of electrons* refer to valance electrons or the total number of electrons (core+valance) in the structure ?? Thank you very much. Sincerely, B. S. Bhushan Ph.D scholar, ABV-IIITM, Gwalior, India.
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum