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"
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:
http://www.wien2k.at/reg
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
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. I
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
exp
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