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- Tue Mar 11, 2014 11:10 pm
- Forum: Ground state
- Topic: NaN's using Tran-Blaha for H2 molecule
- Replies: 1
- Views: 2039
NaN's using Tran-Blaha for H2 molecule
Hello all, I am trying to understand the Tran-Blaha functional, so I first tested it on an example case. I took the H2 molecule from tutorial 2 and attempted to see how the functional changed the eigenvalues. I set ixc = -208012 and the program ran as if there were no errors, but the output file giv...