[Wien] Bug in lapwso?

[Peter Blaha]

> > I recently (after the last update reported on the wien website, i.e.
> > after the 9th February) updated my version downloading all the
> > executables and tested it for small systems e.g. fcc Au (including s-o).
> > Everything worked perfect. Then I moved to larger systems: 1AuML/Nb(100)
> > with 10 atoms in the unit cell. Suprisingly lapw1 was stopped producing
> > a core. After spending half a day, using the idb I traced the problem
> > down to the fact that  the new parameters:
> > PARAMETER          (KMAX1START=   50)
> > PARAMETER          (KMAX2START=   50)
> > PARAMETER          (KMAX3START=   75)
> >
> > were given too small values in the param.inc_r file.

I doubt very much that there is a bug in WIEN2k !

These parameters are used just as starting values of some dimensions and
are dynamically extended (reallocated). Either you have a buggy compiler
or some system variables (stack,...) are not set properly.
(What is your system, compiler,...)

Also you second problem with lapwso is not easy to believe.
We (and I'm sure many other users) are using lapwso for much larger
systems than 10 atoms....

I'm not sure, but there might be problems with the relativistic LOs and
many atoms, but this is a different story.

Please crosscheck your results.


> > Now, after optimising the geometry of the system I wanted to include the
> > s-o coupling. (which worked very well with older versions of the code,
> > from half a year ago - I did extensive calculations on this system at
> > that time - and I am still using the same input .in* files (after, of

You noticed that the inso file has changed a bit compared to WIEN97 ???

> > I do not know where all these problems come from. Is anybody able to
> > help?

Not with just this information.

> > Just an appeal to wien developers - to save some time of the users -
> > please take some more care in testing the updates, before releasing them
> > and let us inform about what needs to be changed to avoid problems with
> > larger systems (it is a fortran 90 code !!!!!)

However, as a special service (because we do careless updates!!!)
I can offer that I will try to verify your problems on my system.
I just need the necessary input files and also the output containing the
error (problem,...). You can tar it and send it to my private email.

I will be very much surprised, if these problems appear on my computer.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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