Read the output files

Total energy, geometry optimization, DFT+U, spin....

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ham
Posts: 14
Joined: Wed Mar 03, 2010 3:31 pm

Read the output files

Post by ham » Tue Feb 01, 2011 11:03 am

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

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Read the output files

Post by jzwanzig » Tue Feb 01, 2011 1:05 pm

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.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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