[Wien] How to get the radius to contain the valence electron charge

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[Wien] Correct-How to get the radius to contain the valence electron charge

The paper should be (PRB 75 172108,or PRL 96, 085501). Sorry for this mistake. - ??? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080102

[Wien] compilation problem of wien2k

zswap',dgemm belong to the BLAS/LAPACK libraries that means: the path to the MKL is missing in the Linker options ! Gerhard Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Arun Kr. Chatterjee [ar

[Wien] How to get the radius to contain the valence electron charge

You cannot do this with standard WIEN2k. However, the necessary code changes are rather trivial. One can expand the planewave-representation of the charge density (clmval) from the center of the corresponding atoms using a besselfunction-expansion. Check some math-book. Such an expansion is actua

[Wien] Does it need to use -orb option in charactization for LSDA+EECE calculations?

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