On 2018-02-13 04:50, halim said wrote:
Le Samedi 10 février 2018 2h06,
"wien-requ...@zeus.theochem.tuwien.ac.at"
a écrit :
Your membership in the mailing list Wien has been disabled due to
excessive bounces The last bounce received from you was dated
09-Feb-2018. You will not get any more me
Dear Laurence,
when we calculated the exchange integrals by subtracting total energy of
different spin configurations we first converged single configuration.
Starting .clmup(dn) and .vorbup(dn) for next configuration were obtained
by fliping the selected spin. To this end simple programs were use
Dear WIEN users,
I successfully compiled WIEN2k_17.1 with the exception of lapw0. As
required in User's Guide (11.1.2) I downloaded libxc-3.00. However, after
./configure FC=ifort--prefix=$LIBXCDIR error appeared:
checking for Fortran flag to compile .f90 files... unknown
configure: error: Fortr
Dear R. Chouhan,
there is one point missing in your discussion with Peter and Xavier: the
GGA+U method can lead to different selfconsistent solutions depending on
the starting population matrix for the Nd f-states. One recent example
showing that automatically created population matrix can lead to
Dear Timothy,
bkq program has two options for hr_dat input: old format (before approx.
2013) and new one, which is your case and in the input inhr=1. Second
problem may be with number of atoms for which the wannier functions were
calculated. The input is simple:
read(5,*)nat,icfp,lcfp,inhr,iwf,ip
Dear Manish Kumar,
wannier90 is not included in the WIEN2k, but it is a freeware,which you
can download from the wannier90 web page. If you compile the last version
and put it in directory wannier90, the sequence of commands is
x kgen -fbz
x lapw1 -p -orb
write_inwf
write_win
~/wannier/wannier90.x
Dear Vojta,
I encountered the problem you describe several times, tried to find the
remedy and failed. The only unpleasant way which works is to start the
calculation from scratch with reduced symmetry. Other possibility would be
after converging the calculation rotate the density to local system
Dear Leila,
this is one problem we are working on. 3d and 5f electrons are more
delocalized compared to 4f and this makes the first step - correlated
electrons in the core - more difficult. On the other hand their
selfinteraction is weaker and there are other ways how to get rid of it.
Pavel Nova
t;
> Best regards,
>
> Bin
>
>
>
> Bin Shao
> Postdoc
> Department of Physics, Tsinghua University
> Beijing 100084, P. R. China
> Email: binshao1...@gmail.com
>
> From: novakp
> Date: 2014-10-04 16:39
> To: A Mailing list for WIEN2k users
> Sub
Dear Bin Shao,
single ion anisotropy results from coupling of the spin of atom to the
magnetization by exchange interaction and to orbital moment of the atom by
spin-orbit interaction. Orbital moment feels the crystal lattice due to
the crystal field. One can project above interactions on the grou
On 2014-07-22 16:43, Martin Gmitra wrote:
Dear all,
Thanks for your replays. The system we study is a
semiconductor/ferromagnet heterostructure (slab) with spin-orbit and
spin-polarization included. We think that separation of d and s
orbital contribution to the electronic (density of) states ar
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