Re: [Wien] Crystal field splitting

Dear Salman, unfortunately I have neither means (no Wien2k on my notebook) nor time right now to quickly provide an answer to your problems. Anyhow, directing you to literature you can cite is probably better than an elaborate email lecture on crystal field splittings (not being really an

[Wien] why hexagonal goes to monoclinic C-base or triclinic within initialization?

Dear Wien2k users, I am wondering why sgroup transfers input hexagonal system (see attachment or below a part of the slab that reduces symmetry in Wien2k) within initialization process to monoclinic B-base centered one while symmetry finds 6 symmetry operations for the original hexagonal system.

[Wien] Possible bug in SRC_lapw0/efg.f

I am getting a sigsev in efg.f with the version on the web (today). I think it is the trap for max/min values, so after !...DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS) ABSMAX=-1. ABSMIN=100. I added: ! JMAX=1 ABSMAX=abs(TENS(1)) JMIN=1

[Wien] Layer of BaF2

Dear Wien2k users: I want to build a layer of BaF2 and see the effect of surface on the gap. Following the steps of creating the structure. and initialization The calculation starts with Lapw0, lapw1 and error appears in lapw2 I have tried to solve the problem on the link:

Re: [Wien] Possible bug in SRC_lapw0/efg.f

I don't understand that. It can only be a compiler bug (due to optimization), where it executes the code AFTER the do-loop BEFORE it finishes the do-loop ??? (or you have values for TENS() which are gt. 100 or not defined, since the diagonalization in EIGEN3 went wrong and the test of RES