Dear Sir,
Please use the PBE+U+SOC, hopefully, you will get the band gap close to
experiment.
Regards
Azam
On Wed, Nov 9, 2016 at 8:20 AM, Abderrahmane Reggad
wrote:
> Dear Wien Users
>
> I have used the PBE+U method (with U=4.5 eV) to determine the magnetic
> ground structure which is AFM1 for
Dear Wien Users,
I am having an issue with Xcrysden 1.5.60:
I wanted to visualize the Fermi Surface of MnSi (via the menu: File -> open
wien2k -> FS), but when I click on "Generate k-mesh", I get the following
output:
"Exit status: couldn't execute "x": no such file or directory".
How can I so
Dear Wien Users
I have used the PBE+U method (with U=4.5 eV) to determine the magnetic
ground structure which is AFM1 for 3d compound. I have succeded to get this
magnetic ground state but the problem is that I have got a gap bigger than
the expermimental one (0.1 and 1.3 eV).
Now, I want to know
> > Im using Wien2k code and I have some questions
> >
> > 1) Wien2k code is based on DFT which consideres only the ground
> > state but in the same time the code calculates the absorption
> > spectrum. is this spectrum has a physical sense ? it is correct ?
Quite nice summary of this problem is
Dear Wien2k Users
I want to do volume optimization for 5 structures (nm
(hex);afmI(hex),afmII(orth) and afmIII(orth)) to determine the magnetic
ground state.
Should I do minimization of the atomic positions for the orhorhombic
structures (because of the free parameter) before doing volume optimiz
Dear Wien2k users
I'm using Wien2k code and I have some questions
I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5;
original space group : *I4*/*mmm)* with 64 atoms.
I did it manually putting only 63 atoms in a P1 space group
when I used 'nn' it gave mean error:
WARNING: M
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