[Wien] electron density

Dear Wien2k developers and users 1. How exchange-correlation (r2v) in GGA method differs with r2v and r2v_grr in mBJ method? 2. How to select E-range for lapw2 for electron density? (In other words, is the energy compared to fermi energy?) What's the unit of energy (Ry or eV) here? Thanks Reza

Re: [Wien] electron density

Hi, If the 1st keyword of the 2nd line in case.in0 is R2V, then the xc-potential is written in case.r2v. This is the same for GGA and mBJ. In addition, for mBJ, lapw0 is called a 2nd time with option -grr to calculate the average of grad(rho)/rho, but case.r2v_grr is not used. For the electron

[Wien] (no subject)

Dear All I am facing some problem in two of my compounds, i did the doping in both compounds, when the calculation completed, I checked the band gap with the command grep GAP *.scf which shows the band gap 3.56 and 2.98 eV, but Band structure and density of states plot shows its metallic

Re: [Wien] decomposing the ELNES or (DOS)

Use x qtl Check the UG. You can define an arbitrarely oriented coordinate system for each atom, so can specify in-plane and out-of-plane direction and corresponding decomposition. -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 I