[Pw_forum] vc-relax

Niels Walet Niels.Walet at manchester.ac.uk
Wed Sep 9 16:17:44 CEST 2015

Dear Asa,

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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