Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

I guess the answer is basic calculus B_eff = V_up - V_dn is zero when V_up = V_dn and the equations in the spin polarized and the non spinpolarized case become the same, isn't it. (Note: V_up=V_up(rho_up) and V_dn=V_dn(rho_dn) is used for short, the densities rho_up and rho_dn are calculated

Re: [Wien] What's the difference between the spin-polarized and the non spin-polarized calculations

Thank you Dr Gavin and Dr Gerhard for your answers. The were really very fruitful for me. We can consider that the non spin-polarized is a special case of the spin-polarized case. therefore we can use the equations of the general case to get the equations of the special case. So we can make

[Wien] Fermi level

Dear Wien users, I have searched in the archives to understand why the fermi level is at the maximum of the valence band in band structure plot of a semiconductor, I found that it was an arbitrary choice but untill now i can't explain this from a physical point of view since for me the fermi

Re: [Wien] Fermi level

The Fermi energy is the energy of highest occupied state at zero temperature by definition, therefore, it is in semiconductors always the top of the valence band. Everything else will be an arbitrary choice ! (Or are there any occupied states inside of the gap ? ;-) Do not confuse the Fermi

Re: [Wien] we need to Alm(k) and Blm(k) coefficients

No, it seems that it is because the x_lapw script no longer writes the file definition line to lapw2.def unless you use the -almd [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08588.html ] or -alm switch. So you either have to use those switches shown on page 58 of the

Re: [Wien] Fermi level

The definition of the FERMI ENERGY that I gave is correct for every material: The Fermi energy is the energy of the highest occupied state at Zero temperature. It does not depend wheter or not your material is a metal, an intrinsic semiconductor, an doped semiconductor, an insulator, or

[Wien] we need to Alm(k) and Blm(k) coefficients

Dear Professor Blaha, We have another inquiry about the coefficients of APW+lo wave function, Alm(k) and Blm(k). According to the users guide, we can generate case.radwf and case.almblm files by replacing TOT at the top of case.in2 by ALM. By this operation, we could get only the case.radwf

Re: [Wien] Fermi level

A small comment: the definition of fermi energy, fermi level and chemical potential is a question of semantics and confusion, see for instance http://physics.stackexchange.com/questions/30922/whats-the-difference-between-fermi-energy-and-fermi-level Since this is primarily a physics forum, it is