Re: [Wien] Photon energies in XES ...

Dear Peter, I apologize for late reply - I was travelling with a very limited access to email ... Thank you very much for your clarification. Yes, I understand now, I was really mixing 2 different concepts - the spectrum quality (profile) and the energy of the core levels. If I understand you

Re: [Wien] Error in the first cycle of La

Dear Lyudmila, Yes you are right. The struct file was wrong. The atomic coordinates of the 2nd La atom has to be put like (1/3 2/3 1/4) & then there only 2 equivalent atoms created instead of 6 atoms as has been seen in the initial & wrong struct file. Now the simulation is running

[Wien] Error in the first cycle of La

Dear wien2k users, We are trying to run a simple SCF for La based on its experimental structural data. It shows the following error on its first cycle : Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -2.46455

[Wien] Some questions about spin-orbit treatment

Dear WIEN2k users Hi. I am studying some materials which have strong spin-orbit coupling (SOC) effects. What I want to do is a modeling with simple SOC form, such as H_so → ξvec[L]·vec[S]. I read some lecture notes, and noticed that WIEN2k works with Dirac relativistic treatment in LAPWSO.