[Pw_forum] relaxed structure

Paolo Giannozzi giannozz at democritos.it
Thu May 19 10:25:04 CEST 2011

On May 19, 2011, at 9:03 , mayank gupta wrote:

> I have relaxed structure using variable cell relaxation method (vc-
> relax) and got the relax cell parameter and atomic cordinates
> corresponds to  total force=0.0004 Ry/A and pressure=0.25 Kbar. I have
> used the relaxed parameter for my scf calculations but after scf run
> the pressure become -3 Kbar and force is 0.163 Ry/A. kindly suggest
> the possible errors.

there is no error, as explained an infinite number of times

Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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