[Wien] Wien2K fails for single hydrogen atom calculation at step mixer

[Laurence Marks]

I seem to remember a minor glitch related to this in nn.f which should
be fixed in the current version on the web. Is it a current download
or an old one. If a current download, please ensure that you have
(ifort) -traceback in the compilation, and provide the line number.

N.B., if you know your way with Makefile and fortran you can look at
the lines in the Makefile after
#For Debugging only (LDM version, could be generalized perhaps)

On Fri, Mar 21, 2014 at 3:53 PM, Yongxin Yao <yxphysics at gmail.com> wrote:
> Dear all:
>       I did a simple wien2k13.1 LDA calculation for hydrogen atom using a
> large simple cubic cell. It fails at step mixer with a segmentation fault.
> Some other simple atoms look OK, but I similar error appears for heavy
> atoms, like U and Pu. Any comments for this issue? Thanks.
>      Regards, Yongxin



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi