[Wien] use of PW scaling factor and case.inso
Atta-fynn, Raymond
attafynn at uta.edu
Sun Jul 23 03:57:36 CEST 2006
Dear WIEN users,
(1) What exactly is the plane wave scaling factor in
case.inm. It is not mentioned at all in the manual. Is
it useful? Does help in convergence?
(2) If I'm only interested in the total energy in an SO
calculation and NOT the Spin-orbit energy eigenvalues,
can I make the energy window Emin and Emax in case.inso
as small (in absolute value) as possible?
For example can I reduce the default Emin= -10 Ry and
Emin=1.5 to Emin= -0.2 Ry and Emax = 0.2 Ry to save
some computation time.
Thanks
R. Atta-Fynn
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