[Wien] Crystal field splitting

Dear Wien2k users, I was wondering that how can I find out which kinds of crystal field splitting (Octahedral, Tetrahedral, Pentagonal bipyramidal,...) have been applied on my bulk metallic structure? Best regards, Salman ___ Wien mailing list

Re: [Wien] Crystal field splitting

The crystal field splitting depends on the crystal symmetry!!, but for a compound with metallic characteristics the bandwidth will be larger that the field splitting. De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en

Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

Your messages are too large for the mailing list. Why are you sending all default inputs ? And switch-off html in your mailing system, send plain text. It is NOT necessarily a problem, if the calculations do not converge in 40 cycles. Just add another run_lapw -NI struct file: What