[Pw_forum] (no subject)

[Paolo Giannozzi]

On Tuesday 28 September 2004 17:58, Mousumi Upadhyay Kahaly wrote:

> Is there any option to set in PWScf input file,
> so that we can have crystal lattice vector relaxation
> and atomic position relaxation simultaneously?

see the various parameters related to the "variable-cell" dynamics 
or minimization in the INPUT_PW file. Variable-cell techniques are
a little bit tricky: if your goal is just to find the equilibrium structure 
of a crystal, however, it can be easier to perform the cell relaxation 
and atomic position relaxation separately, in the "traditional" way

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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