How to retrieve structure files during relaxation?

Message

lmiao · #1 Post by **lmiao** » Fri Oct 21, 2005 3:11 pm

the CONTCAR only gives the last configeration of the relaxation? Is there any way that I can have CONTCAR of each step?

Thank you very much

edurgun · #2 Post by **edurgun** » Sun Oct 23, 2005 9:50 pm

XDATCAR file contains atomic positions for each ionic step. also you can find them in cartesian coordinates in OUTCAR file...

lmiao · #3 Post by **lmiao** » Wed Oct 26, 2005 5:38 pm

Thanks. But if I was using direct coordinates before relaxing the system, then XDATCAR will have direct coordinates also. Is there any way to convert XDATCAR to cartesian coordinates? (OUTCAR only gives initial coordinates, not each step, isn't it?)

Veronika · #4 Post by **Veronika** » Fri Nov 04, 2005 7:09 am

The OUTCAR file lists the geometry after every ionic relaxation step in cartesian coordinates.

VASP001 · #5 Post by **VASP001** » Tue Oct 27, 2009 5:20 pm

You can use a script to translate XDATCAR into the xyz format ,and the software molden can read it ,and optimisation will be shown you by the fil.
I think is quite direct .