[Wien] FW: Suggestions on min_lapw

[Lyudmila Dobysheva]

On 21.05.2012 16:55, Ghosh SUDDHASATTWA wrote:
> The struct file has been volume optimized and the relaxed lattice parameters
> are shown...
On 21.05.2012 17:23, Peter Blaha wrote:
 > PS: I doubt that for these unrelaxed positions the volume relaxation 
 > is any good.
On 21.05.2012 17:41, Ghosh SUDDHASATTWA wrote:
 > Please see the volume-energy curve of the same case (spin-orbit
 > coupling, rkmax=8.00, 1200 k-points in IBZ)

If you have large forces acting on atoms then atoms can move closer to 
each other, closer than 2x2.5 a.u. and you certainly have to reduce Rmt. 
As atoms shift far from initial positions, lattice parameters will be 
again nonrelaxed and you'll have to repeat lattice optimization with 
atoms in new positions and with new Rmt's.

Best wishes
   Lyudmila Dobysheva
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