[Wien] elf calculations ?

[tran at theochem.tuwien.ac.at]

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
>