[Pw_forum] Reg: Meas square displacement

vijaykumar gudelli vkgudelli at gmail.com
Wed Jul 30 16:54:33 CEST 2014


Dear PW-scf members,

I would like to know how to calculate the mean square displacement of the
total system. I ran the QHA, for the given example of AlAs. It is showing
only one atom (individual Al and As displacements) mean square displacement
(same is mentioned in the document).
Is there any possibility to get the complete mean square displacement of
the whole system example AlAs.

Thanks in advance.

-- 
-- *Best* *Regards*

V. K. GUDELLI
vkgudelli at gmail.com
IIT HYDERABAD
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