Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

Thanks. The postdoc is running cases (NiO supercell) which are not completed yet; there are differences but I will wait.What concerns me a little is that no matter what type of core hole one uses, the extra electron added in case.in2 will go into the minority d unless fsm is used. On Wed, Feb 15,

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

I do not have real experience with this and I don't think there are "global" rules, but one has to consider the specific case. I guess in most cases it does not matter which spin you select for the core hole. The important thing is the coulomb potential, which is modified due to a missing elec

Re: [Wien] Ambiguity in instructions for XPS/XAS/TELNES

Also...there might be a deeper problem since if one uses an "up" core hole, unless FSM is used the final state can have a spin change. On Tue, Feb 14, 2017 at 4:24 PM, Laurence Marks wrote: > I think there is a slightly ambiguity for spin-polarized cases in the UG. > I don't see mention that one

Re: [Wien] L2main - QTL-B Error

Dear Khadija,  Did you try the FAQs, namely the link below?  http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html  HTH  Tomas  -- Původní zpráva -- Od: khadija korichi Komu: wien@zeus.theochem.tuwien.ac.at , wien-requ...@zeus.theochem.tuwien.ac.at Datum: 11. 2. 2017

Re: [Wien] Wien2k_16.1

Note that some segmentation faults (SIGSEGV error) are not from the compiler but from the pthread library (not compiler but linux specific) usually this should not appear in dymamic linking it appears also that dynamically (!!) linking leads to problems if the libpthread on the computer where you