[Wien] vacancy

2016-11-09 Thread Viktor Zano
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

[Wien] Minimization before Volume Optimization ?

2016-11-09 Thread Abderrahmane Reggad
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

Re: [Wien] questions about Wien2k

2016-11-09 Thread Pavel Ondračka
> > 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

[Wien] How to use mBJ method to determine the magnetic ground state

2016-11-09 Thread Abderrahmane Reggad
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

[Wien] Problem with Xcrysden (FS)

2016-11-09 Thread "Niedermayr, Arthur"
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

Re: [Wien] How to use mBJ method to determine the magnetic ground state

2016-11-09 Thread sikander Azam
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