[Wien] Ce 4f open cores

Hi All, I follow the the instruction "open core" treatment of 4(5)f electrons. I have to shift the energy for Ce 4f by 0.8, so I changed the first line, but I don't know which else lines modified/remove and why? 15 0.80 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2

Re: [Wien] A new package for the Convergence Tests

Hello again here is the link for the package https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html Good luck ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] error in calculation of eigen value

This looks like the WIEN2k 17.1 w2web bug reported before [1,2]. Are you using the fixed band.pl and scf.pl from the mailing list [3] or band.patch and scf.patch [4] for WIEN2k 17.1? [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html [2]

Re: [Wien] Help:GaAs-wannier functions

Did you add wannier90.x to the environmental PATH? [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05974.html ] There are different ways to do that in Linux.  Add it to the PATH in .bashrc, add it to a bin folder that is in the PATH, etc. For example, add it to $WIENROOT:

[Wien] Help:GaAs-wannier functions

Thanks alot!!! We have successfully installed wannier90 according to your instructions. after installation of wannier90, we are trying to run a test calculation GaAs -wannier functions as shown in; https://www.youtube.com/watch? v=R4c1YHDh3GEwien2k youtube video. We have followed all steps