[Wien] optimize and mini.

[Khuong P. Ong]

Hi,


At 09:00 AM 7/26/2006, you wrote:
>Dear all,
>      In WIEN2k, can the optimize(V,c/a) and mini. positions of crystal
>lattice be simultaneously performed? Would you please tell me this?
>      Thank you very much for any help!

  Why not? Please read

http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf

  In the optimize.job file, you uncomment and adapt the following 
line (of course you can modify it following your needs):

  min -I -j "run_lapw -I -fc 1.0 -i 40 "

Regards,
Khuong