[Wien] optimization

[Ricardo Faccio]

Hi  
Try to increase de % of change in the Volume (try to go above 7.5 %). Maybe you are still far of the minimum.  
If your equilibrium volume is far from the one that you expect to arrive, please check your initial crystal parameters.  
Regards

-------------------------------------------------------------------------
-----   Ing. Quím. Ricardo Faccio

Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
     Av. Gral. Flores 2124, C.C. 1157
     C.P. 11800, Montevideo, Uruguay.
E-mail: rfaccio at fq.edu.uy
Phone: 598 2 9241860 Int. 109
           598 2 9290705
Fax:    598 2 9241906
Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  ----- Original Message ----- 
  From: soran nabavi 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Sunday, June 25, 2006 3:54 AM
  Subject: [Wien] optimization


  Dear wien2k user
  I work on a magnetic compound that its magnetic ion is gadolinium.
  In optimization of one of Gd compounds that its data is experimentally data
  I don't have any minimum point in E_V when we optimize with -7.5%, -5% ,0% ,5% , 7.5% of volume. 
  I have a nearly straight line that we have expected the curve with minimum point. 
  what does it mean?
  best regards


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