Calculations of Solid Properties Using Wien2k Package
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Calculations of Solid Properties Using Wien2k Package

This forum respresents a space to learn how to do calculation of solid properties using wien2k package


[Wien] LDA+U

Calculations of Solid Properties Using Wien2k Package :: WIEN2K ENVIRONMENT :: FROM MAILING LIST DISCUSSIONS

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[Wien] LDA+U Empty [Wien] LDA+U

Post by Algerien1970 Sat 16 May - 14:21


Dear Wien-users,

I wanted to know if it is possible to apply U in two orbitals of the same
atom (for example d and f orbitals of the same atom). From the user guide
and mailing list discussions it seems to be possible. But when I tried to
do such a calculation I encountered the following problem. I am using
Wien2k_08.2 version.

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Date d'inscription : 2015-05-14

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