[Wien] lcore stops

[Fred Nastos]

On November 8, 2004 08:06 am, Jorissen Kevin wrote:
> You are right that lcore is *extremely* old-fashioned fortran, and it's not
> a part of the program where you want to read source code ...
>
> There's no reason why lcore should suddenly fail to read your struct-file
> (which I am sure you checked to be correct), so I assume this crash is
> merely a consequence of the previous error (the mistake for 1s).  (many
> things are possible in lcore :-)).
>
> Lcore itself does not use the rkmax or gmax parameter; all it does is read
> case.vsp.  This is its only 'connection' to the rest of wien. Have you

As far as I understand, lcore solves the Kohn-Sham equation for the core
states, but what makes it non-trivial is that the potential can be 
non-spherical, right?

> checked your case.vsp?  Does the potential looks reasonably well like the
> one obtained with rkmax 4?  (you can copy/paste from case.vsp the part
> corresponding to the troubling Si, or you could plot the whole potential
> using XCrysden / lapw5 ...) My guess would be that the first cycle with
> rkmax 5 together with lapw0 in the second cycle produced  a rubbish
> potential for which lcore could not find solutions ??

That's a good idea.  We'll look at that, thanks.  We ran some
calculations (with modified RKMAX values) in the same directories
and used save_lapw, and other cases we ran different RKMAX
calculations in different directories.  So,we'll have to look at the logs.

Thanks