[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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