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
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
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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]
https://www.mail-archive.c
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:
u
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 accor
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