[DFTB-Plus-User] question on waveplot to tiorg-0-1
balint.aradi at bccms.uni-bremen.de
Thu Apr 28 17:48:04 CEST 2011
> I want to plot the orbital wavefunction of bulk TiO2 which was calculated with the "tiorg-0-1" parameter set downloaded from DFTB website, but i cant found the wavefunction coefficient filie (e.g., "wfc.tiorg-0-1.hsd"). Anybody can help me? Moreover, whether the "wfc.trans3d-0-1" could work for "tiorg-0-1' parameter set ?
> Thanks for any reply!
Yes, the easies thing would be to take the coefficients from the
wfc.trans3d-0-1 set, they are identical as Ti atom has the same
electronic parameters in both sets.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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