[Wien] elf calculations ?

[Sebastien Petit]

Dear,

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



Le 08/07/2014 10:40, tran at theochem.tuwien.ac.at a écrit :
> 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 at 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
>


-- 
-----------------------------
Dr. Sebastien Petit,
CRISMAT UMR 6508 UCBN-CNRS-ENSICAEN
6, Boulevard du Marechal Juin
14050 Caen Cedex 4
France
Tél : 33 2 31 45 26 12
Fax : 33 2 31 95 16 00
sebastien.petit at ensicaen.fr
http://www-crismat.ensicaen.fr/
-----------------------------