[Pw_forum] Tr : (no subject)

[Paolo Giannozzi]

On Fri, 2012-09-21 at 15:22 +0100, Sakhrawi Taoufek wrote:

> i'am trying to estimate celldm(1) for the compound FeRh, the problem
> is that I always find a value that doubles the expected value

dobling the number of your messages will not cut your result
into half. Looking more carefully at your data might, though.
Have you looked at your data using xcrysden? no? please do
and verify if the structure you have is what you want
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy