[Wien] help: EFERMI OUT OF ENERGY RANGE

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[Wien] Potential in a interstitial

Dear Wien2k users, Can anybody prompt me what subroutine in the lapw0 produces an average potential in the interstitial region. Thanks in advance, Oleg Artamonov.

[Wien] problem in plotting result by gnuplot

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[Wien] mBJ potential for molecules?

Dear Prof. Blaha Thanks, the idea is to absorb molecules on surfaces, so in this case the problem will not occur. I used PRATT but without any success. Thanks again. Ricardo - Dr. Ricardo Faccio Prof. Adjunto de

[Wien] LDA+U changed between the versions?

This may have been already discussed here, but here is the question: I have a calculation (CeTe3, if that matters) that was 2 years ago converged with LDA+U (FLL, U=0.32 Ry, J-0) and spin-orbit. Now if I try to run WIEN2k_09 on these files, it finds the calculation completely unconverged and

[Wien] LDA+U changed between the versions?

Hi Laurence and Peter, Has the version 10.2 been available for download? Thanks, Jianxin On Aug 2, 2010, at 3:45 PM, Laurence Marks wrote: Two comments: 1. There was a bug in the density matrix mixing which was introduced with the hybrids (around Wien2k 8.X) which is corrected in