Hi,
There are one or two reasons why this can happen. Some explanations
are given in pages 207-208 of the user's guide. Maybe they will help
you:
www.wien2k.at/reg_user/textbooks/usersguide.pdf
F. Tran
On Sun, 20 Oct 2013, Amine Slassi wrote:
hi,
I made a calcule scf with mbj for a systeme
You probably plotted the bandstructure for the regular scf-k-mesh.
The proper steps after the normal scf cycle are:
x lapw1 -band -up
x lapw1 -band -dn
x lapwso -up
x spaghetti -up -so
Subject:
Bandstructure plot for SO calculations
From:
saurabh samant saurabhsama...@gmail.com
Dear Wien2k user,
please help me to calculate and locate the file containing Sommerfeld value.___
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When one installs a program, it does not mean you can already use it.
You have to make sure that your environment is set properly.
For WIEN2k, these two steps are siteconfig and userconfig.
Now you have a problem with the Fortran-compiler (ifort+mkl). It was
probably installed properly,
Is it just me, or does the l2main.F of wien2k.13 contain a copy/paste
error where the header lines for the individual atoms in the case.dmatup*
files are written:
Starting from around line 1550, there are three if blocks governing
the output for the cases lorb_atom(jatom,1), lorb_atom(jatom,2)
Thanks for the answer.
It looks logic to minimize the output during an optimization. Actually, I feel
the optimization more fast now. I was using the
MSR1a to optimize the internal positions.
But, after the optimization I did a new full scf calculation, after save_lapw
and init_lapw, and the
Yes, I agree, this must be 3.
Please note, that the dmat-files from lapw2 will be uncorrect (except
for Gamma-only or FBZ k-meshes. The dmats from lapw2 are therefore not
used, but I agree, it could lead to a stupid crash in sumpara if you do
it for f-electrons.
On 10/21/2013 11:29 AM,
Hello
Im working on spinell compound . It has a half metallic behavior
When I have calculated its maginary functional dielectric for spin up (
here, the compound under study is a semiconductor ), this imaginary
compound is not equal to 0 for gap energy ( even for absorption) !
this can be
Dear Imen,
Try 0.0 as the broadening parameter in case.inkram.
All the best,
Luis
2013/10/21 ben amara imen imen.benama...@gmail.com
Hello
Im working on spinell compound . It has a half metallic behavior
When I have calculated its maginary functional dielectric
Dear Prof. Blaha and WIEN2k users,
I tried your suggestions for spin up and the bandstructure is plotted
successfully.
But after plotting for spinup I gave the corresponding commands for
spin-down for which I am getting an error after x lapwso -dn step as
follows:
[saurabh@saurabh ni]$ x lapw1
please help me to calculate and locate the file containing Sommerfeld
value.
I believe this is given by the Cv/T line in case.outputt after tetra
step of DOS calculation (UG section 3.11.2).
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Drar Saurabh,
I think you already got what you want by running: (note x lapwso -h tells
there's no -dn option, -up indicates spin polarized. )
x lapw1 -band -dn
x lapw1 -band -up
x lapwso -up
With SOC, you are working in (up,dn)- mixed space and up/dn is not a good
quantum number anymore.
with
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