[Wien] use of PW scaling factor and case.inso

[Saeid Jalali]

Regarding your first question you would see:
  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-May/005277.html
  and your second question:
  Changing the window will change the number of electrons. Thus  performing an SCF reducing the window  will not be an all  electronic caclulation. However, after performing an SCF,  it is  possible to change the window to remove some electrons to have a better  look at the effect of some particular electrons, e.g. see the first and  second tasks of wien2k, wher you would plot charge densities (changing  Emin in the case.in2 to truncate semicore electrons) and DOS's  (changing Emin and Emax in case.int).
  
  Of course increasing the Emax in case.in1 is always possible!! But it  is necessary only SOC is included to improve the expansions.
  
"Atta-fynn, Raymond" <attafynn at uta.edu> wrote:      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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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
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