Niels.Walet at manchester.ac.uk
Wed Sep 9 16:17:44 CEST 2015
As Bang already says, your message is not very clear on details.
Normally when running vc-relax pw.x will do a final self-consistent
calculation after the relaxiation has converged. You can definitely
extract cell parameters at that point (positions and celldm); I have
done so many times.
There is a weakness, and sometimes the code crashes at the point of
doing this self-consistent calculation (when the unit/super cell has
changed too much). Even at that point, you can use the final output of
the code to reconstruct the positions and the cell shape. A good way to
check is to use the scripts for xcrysden; the "videos" xcrysden makes
are usually a very good test of the minimisation, and will show you what
Prof. Niels R. Walet Phone: +44(0)1613063693
School of Physics and Astronomy Fax: +44(0)1613064303
The University of Manchester Mobile: +44(0)7516622121
Manchester, M13 9PL
Niels.Walet at manchester.ac.uk http://theory.physics.manchester.ac.uk/~mccsnrw
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