__
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111230/9b65ff06/attachment.htm>
tment of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu 1-847-491-3996
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111230/af7a9246/attachment.htm>
I'm pretty sure you messed up the struct file when changing R0 manually.
The numbers in this file are position dependent, so you must REPLACE, but not
INSERT/DELETE
any character.
I'd recommend you use w2web to generate the structures.
Am 30.12.2011 15:15, schrieb Mouna Mesbahi:
> # Hello ;
> #
ail/wien/attachments/20111230/04db4452/attachment.htm>
not
find thing that could
help me.
Wish you all a very happy new year in advance.
with sincere regards
susanta
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111230/9d65b4bd/attachment.htm>
in advance
cordially mouna Mesbahi
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111230/fafcdc88/attachment.htm>
> To "make" the file, you use an editor (nothing more or less) and putthe file
> in the directory where you are running the job. I have notlooked, but there
> is probably something in w2web to do this.
> N.B., the code does not use OMP anywhere (at present) so this will notdo
> anything.
Just a
WIEN2k is NOT made for clusters or liquids, but for crystalline solids.
Of course, using a supercell approach (and large computational ressources !!!)
everything can be done
Am 27.12.2011 12:19, schrieb saed alazar:
> Dear all,
>
> Is it possible to use wien2k to modeling the cluster of mol
Just 2 additional remakrs to the answers you already had:
a) For a dual core Xeon system the mpi-parallel version is useless.
Don't worry about mpi-compilation and neglect it.
b) The commandline "x lapw2 -so -qtl"indicates that you included
spin-orbit coupling (maybe you accidentally
> I have two question about spin-orbit calculation.
> As far as I know, the spin-up and spin-down states will coupling
> together, and the direction of spin angular moment can rotate in the three
> dimension space, if
> spin-orbit coupling is included in the DFT Hamiltonian. In a usual
Hard to say.
I do not see any connection between the error and a parallel/non-parallel
calculation, except maybe that your computers are overloaded and run out of
memory
or some other limits due to the many parallel jobs.
Am 22.12.2011 20:08, schrieb wanxiang feng:
> Dear Prof. Blaha
>
> There ar
2011/12/30 susanta mohanta :
> Dear mauna,
> 1) You can reduce the R0 values for corresponding atom(s) in the case.struct
> files to get rid of the R0 problem.
Yes
> 2) You need a lower energy cutoff to reduce the core leakage.
Maybe. You should look at the RMT's carefully -- you did not say wha
Of course, different k-meshes will give a different total energy, until the
mesh is "converged", i.e. dense enough so that the integration over the BZ
gives identical results. (But your energies are not even well converged within
the scf cycle). If you want E-tot with higher precision you need to i
Dear WIEN2k users,
I'm happy to announce the 19th WIEN2k-workshop.
It will be held at
Waseda University in Tokyo (Japan)
3 - 7 Sept. 2012.
and is organized by Tomoyuki Yamamoto.
It will provide a perfect opportunity to learn more about WIEN2k with
introductory
lectures
A comment on Peter''s comment. OMP_NUM_THREADS might have an effect,
but the parameter is really MKL_NUM_THREADS if you are using Intel's
mkl library -- and even then the compiler makes it's own decisions
about how many it will use and this varies with version of the
compiler (and probably what one
To "make" the file, you use an editor (nothing more or less) and put
the file in the directory where you are running the job. I have not
looked, but there is probably something in w2web to do this.
N.B., the code does not use OMP anywhere (at present) so this will not
do anything.
2011/12/30 susa
16 matches
Mail list logo
