I would do this with the band structure (because this could be
k-dependent), but DOS is also fine.
Just shift up and dn DOS in energy until they overlap as much as
possible. This shift is your exchange splitting.
Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
Hello wien2k users
I have
Thanks Pr Plaha for the explanation
Now how to determine it through the band structure
Best regards
On Fri, 24 Apr 2020 at 09:14, Peter Blaha
wrote:
> I would do this with the band structure (because this could be
> k-dependent), but DOS is also fine.
>
> Just shift up and dn DOS in energy
Almost certainly you made a mistake, but you have not provided enough
information for anyone to help.
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Fri, Apr 24, 2020,
Dear WIEN2k users,
I run into the following problem when running WIEN2k in parallel with mpi.
WIEN2k Version is 19.1, the patches provided by Gavin Abo are installed.
Elpa/FFTW3/Scalapack are used and compiled with gcc/gfortran mpicc/mpif90. The
Compilation of
WIEN2k shows no errors.
maybe use irrep to see how much the bands at the Gamma point are splitted
between up and down
(single k-point no shift of BZ before calculating lapw1 -up, -dn; but be
carefull which states at Gamma you compare)
Note the splitting depends on k, what you easily see from the bands, therfore a
Dear experts,
Hello every one.
Recently, I have installed WIEN2k_19 on my system using intel ifort
compiler 2013.5.192 and mkl. The program is compiled with the suggested
compiler options.
After running the scf calculations, I receive the following error in cycle
5 without any file describing the
Just beware of the typos in this summary. Don't use copy/paste (and
neglect the corresponding error messages).
See also my comments and recommendations.
I also include an updated init_orb_lapw, which fixes the bug for
MULT>1, so that editing of indm and inorb files is no longer necessary.
Thanks Gerhard for the explanation but I couldn't apply the inforation to
get the exchange splitting neither from the DOS nor from the band structure
Now i have some questions about my idea using the DOS picture and I want
from both of you to answer me
- is it possible from the files
Hello again
I have adopted another procedure as follows:
I have extracted the energy values corresping to the maximum values of DOS
in the up and down spin from the files case.dos1evup and case.dos1evdn and
I have found the following values:
E (max DOS up = 2.40) = - 0.95185 eV
E (maxDOS dn =
This type of problem has been reported many times before. While there is
always the possibility that it is something in the mixer, in 99.% of
cases it occurs because some other program/step in the scf iteration has
failed. There are multiple possibilities:
a) Something went wrong in lapw2,
Dear Prof. Laurence Marks
Thank you for your reply.
I tried to run the program for the case which I was sure about it and it
has been run on other system.
Unfortunately, it was stopped at the first cycle in lapw1 with the
following error:
> stop error
lapw1 00404A4E
It stopped in lapw1. Reinitialize and try again, accepting all defaults. It
may be that it was run with an old version, or something else was wrong.
On Fri, Apr 24, 2020 at 12:25 PM Mohad Abbasnejad <
mohaddeseh.abbasne...@gmail.com> wrote:
> Dear Prof. Laurence Marks
>
> Thank you for your
Dear Pavel,
Actually not. The following is the content of WIEN2k options I have used
for compilation.
current:FOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
-assume buffered_io -I$(MKLROOT)/include
current:FPOPT:-O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
-traceback
Dear Prof. Laurence Marks,
I cleaned the contents of the folder totally and started reinitializing it
again via terminal (not graphically). Every thing was OK. However, when
I do scf calculation in serial mode, it is OK. But, after doing that in
parallel mode, I receive the following error:
hup:
> forrtl: severe (168): Program Exception - illegal instruction
Did you compile Wien2k on different machine than you run it now on?
What were your compilation options? This looks like your lapw1 binary
was compiled with some instructions which are not available on the
machine...
Best regards
You said it works in sequential mode.
It also seems to work on a few parallel nodes, but not on all.
Conclusion: Some of your machines are maybe 32 bit machines ???
Type: lse
It should give you a list oflapw1_x.error files. The one of non-zero
length are the one which crashed. Compare
In your WIEN2k 19.1 options below, it looks like you are not using ELPA.
Are you using Thomas' patch from:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18777.html
Which is what my modules.patch is at:
https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1
As mentioned at
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