Dear Prof. Blaha,
I am running wien2k version 2013 on a machine of type corei7 with operating
system Ubuntu 16.04, fortran compiler 2013 and math libraries mkl.
I am going to calculate electronic properties of the UO2 crystal in
antiferromagnetic phase.
Spacegroup=225 Fm-3m
a=b=c=5.4 Ao
Atom1:
Dear Gavin
Thank you very much for your complete explanation.
Best wishes,
Luis
2017-11-23 3:15 GMT-02:00 Gavin Abo :
> Students, Classroom Educators (Professors), and Open-Source Contributors
> might be able to get a free license for some Intel tools:
>
> https:
This requires some advanced knowledge of group theory and special
considerations of the symmetry operations lost when introducing AFM order.
I recommend that you do NOT use runafm, but a regular spin-polarized
scf cycle using runsp. This does not need the AFM setup and you don't
need to run af
I am able to run scf without any error now. But I am curious about the rmt
of rest of the atoms (Si and O) : the rmts are: Ba/Si/O-2.2/1.58/1.78. now
rmt of O and Ba is having a minor difference 0.44. Is it okay or rmt of O
should be reduced? The purpose is to calculate band structure and
thermoe
To clarify this:
Yes, there is a line shift by nuclear quadrupole interaction, and,
depending on the size of the EFG, it can be significant for the
determinatation of chemical shift or even Knight shift. It appears in
perturbation theory beyond first order, which describes the familiar
quadru
Prof. Peter Blaha and Dr. Martin Pieper,
Thank you very much for your reply and kind suggestion.
with warm regards
Sandeep Kumar
--
Dr. Sandeep Kumar, Post-doc
Department of Chemistry,
The Lise Meitner-Minerva Center for Computational Quantum Chemistry &
The Institute for Nanotechnology and Ad
Dear wien2k users;
can we use the method described by G. K. H. Madsen and P. Novák to estimate
the hubbard term for the 4f elements.?
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In my experience, yes.
On Nov 23, 2017 6:13 PM, "karima Physique"
wrote:
> Dear wien2k users;
>
> can we use the method described by G. K. H. Madsen and P. Novák to
> estimate the hubbard term for the 4f elements.?
>
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