Dear creators of Wien2k,
The parameter NUME defines the maximal number of eigenvalues and, as it is said
in the User's Guide, has to be increased for unitcells with large number of
electrons. How are the number of eigenvalues and the number of electrons
related? Is it true that the two
At line 183 the unix cut utility is called with options
after the filename. This is contrary to cut man page which requires
options before filename. This is not a problem in Linux,
where often programs run different as advertised in man pages.
However, when I run wien2k in FreeBSD I got an
Dear all,
I perform ferromagnetic (FM) (I make it FM by modifying the case.inst file
accordingly) GGA+U calculations of the total energy of Cs2CuCl4, the compound
with 4 equivalent magnetic Cu's in a unit cell. When I create an artificial
unit cell of a lower symmetry with 2 inequivalent pairs
Thank's,
It was noted before and will be fixed in the next release (coming soon!)
Michal Wierzbicki schrieb:
At line 183 the unix cut utility is called with options
after the filename. This is contrary to cut man page which requires
options before filename. This is not a problem in Linux,
1) How large is your energy change? Perhaps it is just numerical noise?
2) If the change is large enough, and if it is a lowering of the
energy upon symmetry reduction, you might have an onset of orbital
ordering. Inspect the density matrices of the two inequivalent
Cu-sites (dmat files),
The parameter NUME defines the maximal number of eigenvalues and, as
it is said in the User's Guide, has to be increased for unitcells
with large number of electrons. How are the number of eigenvalues
and the number of electrons related? Is it true that the two
quantities are
In many places in wien2k code pathnames are stored in
CHARACTER*80 variables. Unix usually allows pathnames up to 255
characters. I found this problem when the pathname of a $case.vector
file exceeded 80 characters. LAPW2 program tried to read this file with
trucated name such as $case.ve and
Dear Stefaan,
To be exact, I have never calculated the high-symmetry case, but only the cases
with a symmetry reduced in different ways, that is, picking up Cu pairs in a
different way.
For example, the high-symmetry (62_Pnma) unit cell can be reduced into:
{1} - (26 Pmc21)
or
{2} - (11
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