[Wien] Emin and Emax in case.inso

[Saeid Jalali]

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004966.html
  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-April/005107.html
  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004972.html
  http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004984.html
  
  

"Atta-fynn, Raymond" <attafynn at uta.edu> wrote:       
  Dear WIEN users,
   
   
  there is something about Emin, Emax in   case.inso that I do not understand. 
  I thought Emax and Emin simply specified   the energy window for which 
  eigenvalues should be printed. I was   running a spin-polarized + spin orbit 
  calculation (with Ecut = 5 Ry in case.in1)   and Emin, Emax= -10 Ry, 2.5 Ry. 
  But I the calculation was taking too   long and 
  needed only the TOTAL   ENERGY and 
  NOT the eigenvalues so I reduced the energy   
  window in case.inso from [-10 Ry, 2.5 Ry]   to 
  [-0.1 Ry, 0.1 Ry] to speed up the   calculation. 
  I got the idea from part of an old reply by   P. Blaha (see below)
   
  The total energy went up by about 100   Ry which I find quite puzzling. 
  My question is: what are the minimum   requirements that Emin and Emax 
  should satisfy? How small can Emax be and   how large can Emin be? 
  How do they influence the total   energy?
   
  Thanks
   
  Ray Atta-Fynn 
   
  ========================================================
   
  P. Blala wrote:
   
   Be sure that case.inso has a as small as possible E-window !   This
should limit the size of the vectorso files (lapw1 probably needs a   large
E-range for larger variational freedom, but in lapwso you should   write
ONLY the required E-range
   

     

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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
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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