[Wien] optimize for cubic materials

[Jorissen Kevin]

I strongly doubt this, unless the number of atoms in your cell is equal to one.  This is what happens to the lattice constants in case of volume optimization, from optimize.f :
         write (*,*) 'PLEASE ENTER VALUE ',i, '(IN %)  '
         read (*,*) va_ry (i)

            if(ichoi.eq.1) then
              const = (1 + (va_ry (i)/100))**(1./3.)
              a = a*const
              b = b*const
              c = c*const            

 
No number of atoms involved ...
 
Kevin.
 

	-----Original Message----- 
	From: Natalie Holzwarth [mailto:natalie at wfu.edu] 
	Sent: Wed 7/30/2003 3:25 PM 
	To: wien at zeus.theochem.tuwien.ac.at 
	Cc: 
	Subject: [Wien] optimize for cubic materials
	
	

	I happened to run the optimize program for a simple bcc material and
	noticed that the structure files were created with lattice constants
	scaled by [(percent)*(#atoms in cubic cell)]^(1/3).  One way to fix this
	is if a=b=c, scale the lattice constants by (percent)^(1/3) or perhaps
	just print out a warning to check the case.struct files by hand???  Of
	course, this is not a very big problem.   Thanks, NAWH
	
	N. A. W. Holzwarth                      email: natalie at wfu.edu
	Department of Physics                   www: http://www.wfu.edu/~natalie
	Wake Forest University                  voice: 336-758-5510    
	Winston-Salem, NC 27109-7507            fax: 336-758-6142
	U. S. A.                               
	
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