t...@theochem.tuwien.ac.at píše v Út 24. 11. 2015 v 14:32 +0100: > Hi, > > It seems that the LDA energy with the mBJ orbitals leads > to the correct stability ordering. This sounds interesting, but > is it for the right reason? In other words, is it because the shape > of > the mBJ orbitals is more correct than with LDA/PBE/hybrid? > It's probably difficult to answer to this question. Beside this, in > my > opinion, there is nothing wrong (technically or theoretically) in > using > the LDA energies calculated with mBJ orbitals.
Thanks for the clarification. > It's possible to use the PBE energy instead of LDA for the energy. > If you are using a recent version of WIEN2k which uses keywords > in case.in0 to specify the functional, then you need to specify > this for PBE energy with mBJLDA for the potential: > EX_PBE EC_PBE VX_MBJ VC_LDA > Thanks a lot, my Wien2k version is the latest one. > > The mBJ parameters were calibrated such that the mBJLDA potential > reproduces at best the experimental band gaps. The energy was not > used at all in this procedure. > > If my explanations are too complicated, then I will try to make > more clear. > > F. Tran > Your explanation is perfectly clear. I think I understand now what caused my confusion. IMHO there is a mistake in userguide on page 126, Table 7.3: XC shortcut-switches. It shows that alternative to XC_MBJ is EX_LDA EC_LDA VX_MBJ VC_MBJ. So when I tried to use PBE energy for the first time, I took the long notation for XC_MBJ from userguide and replaced LDA with PBE, except than I got an error: 'VXCLM2 - Correlation-potential calculation not supported for' - MBJ So I removed VC_MBJ, however I forgot to replace it with VC_LDA, I got some bogus results and that started my confussion. Thanks for clearing this up. Best regards Pavel Ondračka _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html