Hi,
In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all
functionals that are available. In addition there are also
a few other quantities that can be selected for plotting
after a converged SCF calculation.
For instance, for IGRAD=38, vxu and vxd contain tau_KS-tau_W (to be
used ONLY after a converged PBE calculation with case.inm_vresp
from SRC_templates present in the directory).
If you want the ELF, you have to modify the block for IGRAD=38.
The procedure (after the PBE SCF calculation is finished) is to select
38 in case.in0 and replace NR2V by R2V such that the quantity is
written in case.r2v(dn). Then, execute x lapw0 and case.r2v(dn)
contains tau_KS-tau_W (or ELF). Then you can use lapw5 to generate the
quantity on a 3D uniform mesh.
In the past we already plotted the ELF function, but there was the
problem of quite large discontinuity at the sphere bondaries.
F. Tran
On Tue, 1 Jul 2014, Sebastien Petit wrote:
Dear,
I would like to know if it is possible to extract ELF values from a wien2k
calculations.
In fact, I would like to use the program named critic2 in order to identify
the critical
points of this function after a wien2k calculation.
If the direct calculation is not possible, do you know where the kinetic
energy
density $\tau(\vec{r})$ is saved ? It is one of the ingredient of ELF and I
think that wien2k
has to calculate this quantity for mBJ functionals.
Thanks for your help
Sebastien Petit
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
