[Wien] relaxation

[Gavin Abo]

See option "[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)" 
in section "5.3.1 Lattice parameters (Volume, c/a, lattice parameters)" 
on page 74 of the WIEN2k 17.1 usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

Since there are so many degrees of freedom (is a calculation for 4 
dimensions), the calculation is likely very computational expensive.  
Hopefully you have a cluster with many cores.

That should be just lattice parameter optimization.  If atomic position 
optimization is need as well, that may require even more computation.  
The "Structure optimization-notes (pdf)" on the textbook page [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/ ], I think 
describes simultaneous optimization of lattice parameters and atomic 
positions with a simpler case as an example pretty well.

On 9/18/2017 5:49 AM, Shalika R. Bhandari wrote:
> Hi sir,
> I want to learn the steps  optimisation of monoclinic crystal ?