[Wien] energy cutoff between core and valence electrons (ecut)

saurabh samant saurabhsamant9 at gmail.com
Tue May 6 22:28:00 CEST 2014


Dear WIEN2k users,
Plz refer to pg33 of DFT and family of lapw methods, 2nd ed. by
S.cottenier. For Ag atom ecut was modified to -7.5 Ry to treat the 4s
states as valence electrons. Is the calculation or any of the
properties is affected if we change the ecut to -8 or -9 or any value
between 3D and 4S orbitals (-7 to -26 Ry).
Thanking you,
yours sincerely,
Saurabh Samant


More information about the Wien mailing list