[Wien] Fock exchange calculation

Natalie Holzwarth natalie at wfu.edu
Tue Oct 2 21:49:35 CEST 2007

Dear WIEN2k developers,
     We are trying to run an example with the Fock exchange within a
muffin tin sphere  within an l=1 channel.  In our case atom #3 is O and we
wanted to estimate the Fock exhange contribution for the 2p states.  The
case.ineece file is:
-9.0  1       emin natom
3 1 1         iatom nlorb lorb
EECE          HYBR / EECE mode
1.00          amount of exact exchange
The first iteration runs correctly, but the second iteration fails during
the lapw1 step within the subroutine horb at the line

call make_albl(jneq,r(jneq),lvor,NV,'ORB',1,0)

Before investing more time in trying to trace the error, I thought I
should ask whether the program has been designed only for l>=2
corrections.  (We are able to run an example for l=2 without any obvious
problems.)  Thanks in advance for your advice,
                                 Natalie Holzwarth

N. A. W. Holzwarth			email: natalie at wfu.edu
Department of Physics			www: http://www.wfu.edu/~natalie
Wake Forest University		        voice: 336-758-5510
Winston-Salem, NC 27109-7507            fax: 336-758-6142
U. S. A.

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