Dear users,
i am calculating the spin density plots of some Heusler alloys. the alloys
are ferromagnetic. i successfully calculated the plot for Fe2NiAl but when
i plot it for Fe2NiGa, all the peaks are shown in negative direction. both
these alloys are having a positive spin magnetic moment. the
Dear. Sir
I doing volume optimization example for PrO2 antiferromagnetic
but I am getting the following error
DSTART ENDS
8.690u 0.250s 0:19.55 45.7% 0+0k 0+15040io 0pf+0w
DSTART ENDS
8.590u 0.270s 0:13.14 67.4% 0+0k 0+15032io 0pf+0w
DSTART ENDS
8.650u 0.290s 0:19.47 45.9% 0+0k
You need to consider intraband transitions only if the Fermi level is
crossing a band.
If you are considering semiconducting materials, you are not in this
situation.
Thus you should not include the intraband transitions, because there is
no intraband transitions, as soon as you have a band gap
Dear Rocquefelte,
Thank you very much Sir for your response. It has solved our
problem.
with regards,
On Thu, Jun 6, 2013 at 4:11 PM, Rocquefelte
xavier.rocquefe...@cnrs-imn.frwrote:
You need to consider intraband transitions only if the Fermi level is
crossing a band.
If you are
Dear Prof. Blaha
I am facing two problems:
1) I have installed WIEN 2K12 on INTEL-LENOVO laptop using ubantu as
OPerating software by using input as prescribed in the user guide. No error
was observed during installation. However on using it for TiC problem it
works fine for struct gen, view
It is almost impossible to know what has happened as this involves us
guessing.
A. Look at your dayfile, and at the bottom of all the case.output* files.
Did the various steps work or fail? I suspect that one of your earlier
steps failed.
B. How did you compile? Did you use gfortran, ifort or
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