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CONTCAR
Posted: Fri Apr 29, 2011 4:46 pm
by Dr Vitaly V. G. Chaban
How can I make vasp to output Cartesian coordinates, rather than direct, in the contcar file?
CONTCAR
Posted: Fri Apr 29, 2011 7:21 pm
by forsdan
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
CONTCAR
Posted: Wed May 11, 2011 6:00 pm
by admin
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