Respected Members
We would be happy if someone specially Senior community members guide us to
new potential trends/materials that could be examined by the use of WIEN2k
code.
We hope that from their experience and interaction with the current trends
they will come out with something very novel
Hi,
I tried using mbj , I have running the calculation of materials pure (
supercell 2*2*2) I found that the gap is Eg = 3 eV, and as I made doping of
this materails the gap is become Eg = -99.99 eV ( metalic) , (note that
with only GGA I don't found this problem. just with MBJ)
Hello Amine,
Have you taken a closer look at the band structure of the GGA and mBJ
results?
If you get the gap out of the scf files, depending on your k-mesh
sometimes you can miss some data.
For instance if you use a k-mesh that does not include the gamma point
and there is a sharp cross
Hi,
I have found this problem just with doping in mBj ( for pure not problem), I
look at analys scf.
Cordially
De : Michael Sluydts michael.sluy...@ugent.be
À : A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Envoyé le : Vendredi 13
Hello,
I would really start with plotting the band structures for both, so that
you can see where the problem actually lies, as in what happens to the
bands. The procedure is described in the manual.
Regards,
Michael Sluydts
Op 13/09/2013 10:41, Amine Slassi schreef:
Hi,
I have found
Dear Wien2k developers and users
now you will kill me because on this question there are already many
things in the mailing list.
I have tried everything possible for this compound (structure file
below) and I yet I did not succeed to make the scf run properly.
I get the error:
Error in LAPW1
The most obvious thing to start is that the angles should be 90.0
exactly, and the translations at the bottom should be 0. (do x
patchsymm). Without this there could be problems.
Beyond that I don't see anything obvious. You have not said what RKMAX
etc you are using, so I don't think we
Glad my guess worked.
Considering the size of your cell, 1000 is a very large number of
k-points particularly if it is an insulator.
On Fri, Sep 13, 2013 at 10:54 AM, Fabiana Da Pieve
fabiana.dapi...@gmail.com wrote:
Dear Professor Marks
you are totally right , now it seems to work.
(sorry,
Dear Professor Marks
you are totally right , now it seems to work.
(sorry, I forgot to say that obviously I also tried different Rkmax
values5.5,5.0,4.5,6.0, with Gmax always 24 , number of kpoints I
tried: 1000, 1200, 1600, 2000)...
I tried everything ...
Thank you very much !
Fabiana
Also, RKMAX of 4.5 is huge with a Rmin of 0.6. Please search back in
the mailing list to a discussion on what RKMAX to use a month or so
ago.
On Fri, Sep 13, 2013 at 11:00 AM, Laurence Marks
l-ma...@northwestern.edu wrote:
Glad my guess worked.
Considering the size of your cell, 1000 is a very
10 matches
Mail list logo
