Dr. K. C. Bhamu píše v Út 15. 11. 2016 v 18:16 +0530:
> Dear Prof. Peter
>
> This is in continuation with my previous query for excitation binding
> energy and dielectric constant.
> The first line of the case.epsilon is:
>
> # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
> #
Thanks for the quick response!
Sorry, I did not fully catch the problem of consistency between what is
calculated in lapw1 and integrated in tetra.
However, your PS and PPS leave me worried about where things go sideways
with something as simple as fcc Co should be.
As for the version, my V
I have used the unmodified version of Beck-Johnson and It gives me a little
value for the gap 0.047 eV. and I also used the other parametrizations and
they give a similar value as the original version of mBJ.
I want to know how to reproduce a little value of 0.1 eV.
Best regards
--
Mr: A.Regga
Dear wien2k user;
whene i run the 2Doptimize.job
i have this proplem:
rm : No match.
Too many ('s.
what does it means?
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The question is: what does your scf2up/dn files (and the scf1up/dn files
say ?
In case.in1 there should be an EMAX of 1.5 ?
and in scf1up/dn there should be eigenvalues up to 1.5+EF ??
and in scf2up/dn there is a list of "bandranges". Are there "empty" band
ranges (band which have zero occupa
On Wed, Nov 16, 2016 at 03:45:42PM +0100, boudiaf khadidja wrote:
> Dear wien2k user;
> whene i run the 2Doptimize.job
> i have this proplem:
> rm : No match.
This corresponds to a shell script
You need to identify what kind of script is used in the 2Doptimize:
¿bash? ¿cshell? ¿python?
> Too many
Hello wien2k users,
I'm having an issue with the program x kgen. (I need this calculation for a
plot of the FS in Xcrysden)
I have a system with only one symmetry operation (without inversion).
I wanted to set the number of k-points = 85184 (with the option: shift of
k-mesh not allowed), but i
Dear Fabien Tran and Karel Vyborny,
Thanks for your comments.
What I want to know is if the Hartree Fock exchange is what the Hubbard U is
trying to model
What I know is that for strong intraatomic repulsion, 3d and 4f, the Hubbard U
gives good results, although the U is a parameter.
But for
OK, my mistake: I didn't check the scf for :WARN - which I should have
done, at least after running into the problem.
Just for the record a brief account what happened:
-- Cofcc.struct
fcc-Co
F LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=ang
6.637022 6.637022 6.6370
Well, besides the :WAR nings, this is a good example for the problem.
Apparently, at Gamma there is a huge "gap" and you find only 9
eigenvalues (bands) up to 2.1 Ry (while on other k-points there are up
to 12 eigenvalues.
Thus, even the output in scf2 is "wrong", the band-range maximum of band
Dear Users,
While playing with unix commands on my machine, I lost permission of all
Wien2k commands. Because of this I am not able to run any Wien2k commands.
I am getting the following permissions for all commands:
-rwxrwxr-x" .
How to get rid off this problem?
Kind regards
Bhamu
_
Try to run "x lapw2 -p -dn" with these vectors.
My suspicion is still, that memory (RAM) of just one node is not
sufficient for such big calculations.
Another test: reduce Emax in case.in1 from the default (5.0) back to
1.5 and rerung lapw1.
On 11/16/2016 03:29 PM, Md. Fhokrul Islam wro
There is no problem in making this variable larger.
Just increase it, recompile (cp kgen ..) and rerun.
However, it probably will trigger another stop of some other variable.
But you can also increase this number and recompile. Loop this until it
runs without error. There are no side effects,
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