[Pw_forum] relaxed structure

[mayank gupta]

Hi Dear PWSCF Users

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.

Thanks
-- 
Mayank

BARC
Mumbai
INDIA