[Wien] Two questions regarding volume optimization

[shamik chakrabarti]

On Wed, Jun 8, 2011 at 11:24 PM, shamik chakrabarti <shamikphy at gmail.com>wrote:

> Dear wien2k users,
>
>                           Lattice param. optimization can be done by using
> different kind of scripts as implemented in wien2k. Now there is an option
> corresponding to orthorhombic lattice::
>
>                       [6]VARY A, B and C (3D-case) (orthorhombic lattice)
>
> Now my question is for this option *while A, B and C are varied, is unit
> cell volume kept constant?*
> If the answer is yes then is there any option in wien2k *except that
> corresponding to constant A:B:C *for which both volume and lattice
> parameter variation can be obtained?
>

   In addition to my previous mail I want to add the followings:

                         [6]VARY A, B and C (3D-case) (orthorhombic
lattice)...as it is a 3D case most probably only A, B, C are varied in
   such a way that total volume of the unit cell remains constant......but,
specially for orthorhombic lattice it may happen that, say after
   removal of some atoms from the initial structure we need to vary A, B and
C anisotropically and also the unit cell volume to obtain
   minimum energy parameters which corresponds to actual experimentally
obtained structure. In that case after removal of some
   atoms from the initial structure, for lattice parameter optimization,
which option (among [1] to [8] ) we should use ?


> Any response in this regard will be very helpful for us. Thanks in advance,
>
> best regards,
>
> --
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>



-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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