Dear Bhushan Valence electrons. The value is also printed at the beginning of the pw.x output HTH Giuseppe
B S Bhushan <[email protected]> ha scritto: > 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. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
