CONTCAR

Message

Dr Vitaly V. G. Chaban · #1 Post by **Dr Vitaly V. G. Chaban** » Fri Apr 29, 2011 4:46 pm

How can I make vasp to output Cartesian coordinates, rather than direct, in the contcar file?

forsdan · #2 Post by **forsdan** » Fri Apr 29, 2011 7:21 pm

You will need to rewrite the write-function for the CONTCAR file.

For which purpose do you need this? If you should do some post-processing, just write a small script that reads and then multiplies matrix for the basis vectors with the matrix for the direct coordinates.

Cheers,
/Dan

#3 Post by **admin** » Wed May 11, 2011 6:00 pm

an alternative would be to read (grep) the positions in cartesian coordinates from OUTCAR. If you want to continue your run
from a modified CONTCAR, simply plug the data into CONTCAR accordingly