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How to retrieve structure files during relaxation?
Posted: Fri Oct 21, 2005 3:11 pm
by lmiao
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
How to retrieve structure files during relaxation?
Posted: Sun Oct 23, 2005 9:50 pm
by edurgun
XDATCAR file contains atomic positions for each ionic step. also you can find them in cartesian coordinates in OUTCAR file...
How to retrieve structure files during relaxation?
Posted: Wed Oct 26, 2005 5:38 pm
by lmiao
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?)
How to retrieve structure files during relaxation?
Posted: Fri Nov 04, 2005 7:09 am
by Veronika
The OUTCAR file lists the geometry after every ionic relaxation step in cartesian coordinates.
How to retrieve structure files during relaxation?
Posted: Tue Oct 27, 2009 5:20 pm
by VASP001
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 .