Re: [Wien] Tetragonal lattice parameters optimization

2017-03-15 Thread Midhunlal Pv
Thanks for your valuable suggestion .I will try to utilize this package. Any suggestion on the procedure i followed ? Thanks in advance Midhunlal.P.V On 15 March 2017 at 15:15, Abderrahmane Reggad wrote: > Hello > > To optimize the tetragonal structure as for the hexagonal structure you > can u

Re: [Wien] Tetragonal lattice parameters optimization

2017-03-15 Thread Abderrahmane Reggad
Hello To optimize the tetragonal structure as for the hexagonal structure you can use the 2D-optimize package included in the wien2k code as in the following link: https://wien2k-algerien1970.blogspot.com/2016/09/optimization-of-hexagonal-and.html Good luck -- Mr: A.Reggad Laboratoire de Génie

[Wien] Tetragonal lattice parameters optimization

2017-03-14 Thread Midhunlal Pv
Dear Prof.Blaha and Wien2k users, I would like to get some suggestions for doing optimization of lattice parameters for a tetragonal Heusler alloy .The experimental lattice parameter for the alloy is a=b=4.37 A ,c=6.05 A. I have constructed the structure file with the space group I-4m2 (space g