I would expect the __APPLE__ define to come in automatically from your
compiler and/or system headers.
The NaNs are interesting - could this be another case of uninitialized
array elements, just like the lapw0 bug you found last month ? Heap vs
stack would then just change the likelyhood of
Dear Dr. Gerhard H. Fecher,
Thank you very much for your reply. So for example, if I want to see the
effect of external magnetic field on the properties(such as the Fermi level,
DOS and Bandstructures) of Fe3O4(the saturated magnetic moment of Fe3O4/unit
cell is about 8.0. mu_B ) , I am
Dear Yanli,
you did not answer the crucial question:
what is the size of the field you put in your calculation?
My guess is that it simply is much too small to see any effect in, e.g.
the DOS. You plot the DOS on energy scales of eV. Compare that to the
energy of the moment of an electron in
Dear Prof. Tran,
Thank you again !
All the best,
Luis
2014-09-02 17:32 GMT-03:00 t...@theochem.tuwien.ac.at:
What is important for geometry optimization is to require also force
convergence (-fc) with a value like 0.5 or 1 (see user's guide).
On Tue, 2 Sep 2014,
Dear Dr. Martin Pieper,
Thank you for your help! For my calculation, I have ever tried different
values of magnetic field ( 0.1 T, 1T, and 10T) and all of them have no effects
on the electronic structures such as DOS, or bandstructures e.g. So you mean I
should try a even larger magnetic
You did Dr. Pieper's exercise [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11090.html
]?
For example:
muB = ~5.7884*10^-5 eV/T [ http://en.wikipedia.org/wiki/Bohr_magneton ]
muB*Bext = (5.7884*10^-5 eV/T)*(10 T) = 5.7884*10^-4 eV
Likely the point is, say you plot DOS
Dear Prof. Blaha and Wien2k users
My name is Chikashi Suzuki, from Japan Atomic Energy Agency.
I am running wien version WIEN2k 10.1.
I have tried to caclulate Cs M4,5 Xay absoprtion spectra of Cs compound.
Cs M4,5 XANES of CsCl is well reproduced
in case where the core hole is 0.6 (not 1.0),
Dear Chikashi,
from your question I guess that you do not know the theory behind BSE and
WIEN2k, so I will give some background information:
Bethe-Salpeter is a whole different game: it is a completely different
theory than Density Functional Theory (DFT). BSE solves an explicit
many-body
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