[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

shamik chakrabarti shamikphy at gmail.com
Wed Mar 21 15:25:59 CET 2012

Dear wien2k users,

   We are working on an orthorhombic cell and want to find out the lattice
parameters and unit cell volume after extraction of some ions from that
unit cell. There is an option : *OPTION 6 in volume optimization in which
we can vary a, b and c (3D case)*

Now my query are the followings:

(1) whether a, b, and c are varied by keeping the volume constant?

(2) if volume is indeed kept constant then is there any method in which I
can very both volume and a,b,c?...as that is indeed happen experimentally
if we extract some ions from a unit cell

I do not want to use the case : vary volume with constant a:b:c ratio...as
even a:b:c ratio will vary and depends from which position we are
extracting the ions!!

any response in this regard will be very useful for us.

with regards,

Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
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