Re: [Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

2019-07-31 Thread Laurence Marks
runfsm will handle the spin part at least. The qtl parts of w2web won't work, but it can be done by hand. In principle the other part can be handled by constraining dmat in the mixer -- which I have not written as nobody seemed interested when I asked some months ago... _ Professor Laurence M

Re: [Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

2019-07-30 Thread Peter Blaha
If you excite a spin-up core electron it should in principle go into a spin-up conduction band state (on that atom AND into an l+-1 state). These conditions can never be fulfilled in general. If you are lucky, the electron goes into the correct state (AND SHOULD CHANGE THE SPIN STATE !!), if n

[Wien] Slater TELNES/XAS method (or core hole) for magnetic atom

2019-07-30 Thread Laurence Marks
Maybe I am missing something. To do TELNES/XAS with a core hole (or a Slater 1/2 hole) for a magnetic atom, I believe one has to use runfsm to ensure that the spin state does not change as that would be GIGO. I don't see this in the documentation, and in fact the w2web TELNES won't do this right.