Re: [Wien] hybridization

You can use the ALM option in lapw2. In the case.alm file you will find directly the coefficients A_lm of the wavefunctions inside the corresponding atomic spheres. On 10/30/2014 08:43 PM, Oliver Albertini wrote: Dear Wien2k users, I am studying hybridization between d and s orbitals, on the sa

Re: [Wien] mBJ and the states in the energy gap

Hi, this paper: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.125429 is about the F center in LiF. The mBJ band gap for LiF is good (Table II), but Figure 3 shows that the energy position of the electron at the vacancy is quite different with mBJ compared to the other methods. So, good

Re: [Wien] hybridization

Thank you for the suggestions. I ran this command: Oct 31 06:51:58 PDT 2014> (x) lapw2 -up -p -alm -all .0155 .078 Oct 31 06:52:39 PDT 2014> (x) lapw2 -dn -p -alm -all .0155 .078 which gave me some case.almblmup/dn files. However, the numbering of the atoms doesn't seem right, for instance: g

[Wien] Optical properties of a triclinic crystal system

Dear users and experts, In order to calculate the optical properties (such as dielectric function, refractive index, absorption etc.) for a triclinic crystal system along the possible crystallographic directions, what are all the choices I should specify or include in the following case.inop fi