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Read the output files

Posted: Tue Feb 01, 2011 11:03 am
by ham
Dear all,
I have some questions about the output files if you can help me:
what information they should get from the output files: t3xo_DS1_DEN, t3xo_DS2_DEN, t3xo_DS1_WTK, t3xo_DS2_WTK?
How can we analyze these output files and see the results obtained?

I have already converted these files with the cut3d option and have a .xsf that I viewed on xcrysden and
I found just the atomic positions that I have introduced in my input file.

best regards

Re: Read the output files

Posted: Tue Feb 01, 2011 1:05 pm
by jzwanzig
You are on the right track. _DEN are densities, _WFK are wavefunctions. XCrysDen can also plot this information (the default is just the atom positions), read the XCrysDen how-to on its DATAGRID functionality.