[Wien] elf calculations ?

[Sebastien Petit]

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
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[tran]

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

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

[Sebastien Petit]

Dear,

Thank you for these informations.
I will test the elf calculations and will give the results.
S. Petit

Post by tran
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

Post by Sebastien Petit
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

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--
-----------------------------
Dr. Sebastien Petit,
CRISMAT UMR 6508 UCBN-CNRS-ENSICAEN
6, Boulevard du Marechal Juin
14050 Caen Cedex 4
France
T?l : 33 2 31 45 26 12
Fax : [phone]
sebastien.petit at ensicaen.fr
http://www-crismat.ensicaen.fr/
-----------------------------