[Wien] Bug in lapwso?

[Krzysztof Osuch]

> 
> Dear Wien team,
> 
> 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.
> 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
> course running 100atomfix on them). Again lapwso is dumped producing a
> core. The examination of the core give the followin results:
> 
> object file name: ../lapwso
> core file name: core.5842
> Reading symbolic information ...done
> Unexpected note type in core:1189489535
> Core file produced from executable lapwso
> Initial part of arglist: /home/osuchk/wien2k/lapwso lapwso.def
> Thread terminated at PC 0x8069220 by signal SEGV
> 
> (idb) where
> >0  0x8069220 in hmsec(fl=.TRUE. (4294967295), emm=(...), ne=(...),
> nv=(...), ee=(...), meigve=(...), ri_mat=(...), ri_orb=(...), kkk=1,
> jspin=1, ipr=1) "hmsec.f":87
> #1  0x8079740 in lapwso() "lapwso.f":191
> #2  0x80ba6e4 in main(...) in ../lapwso
> #3  0x42015704 in __libc_start_main(...) in /lib/tls/libc.so.6
> #4  0x804b361 in _start(...) "../sysdeps/i386/elf/start.S":81
> 
> 
> >0  0x8069220 in hmsec(fl=.TRUE. (4294967295), emm=(...), ne=(...),
> nv=(...), ee=(...), meigve=(...), ri_mat=(...), ri_orb=(...), kkk=1,
> jspin=1, ipr=1) "hmsec.f":87
> abcdlm=(...)
> abstol=2
> cc=56.107799999999997
> couplo=(...)
> czero=(0, 0)
> dd=(9, -18)
> dtime1=1
> dtime2=-1
> dtime3=-2
> dwork=(...)
> ee=(...)
> emm=(...)
> en=(...)
> fl=.TRUE. (4294967295)
> h_=(...)
> hexl=(...)
> hso=(...)
> hsoc=(-9, 9)
> i=-1070596096
> ibf=1074790400
> ibi=-1072693248
> 
> At this stage, suprisingly the value of nban2 is
> 
> (idb) print nban2
> -1072693248
> (idb)
> 
> I do not know where all these problems come from. Is anybody able to
> help?
> 
> I want to stress once again that lapwso runs perfectly well for small
> systems like bcc Rh or fcc Au. Is there again some new parameter, which
> hides somwhere in the code, and whose value is set too small?
> 
> 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 !!!!!)
> 
> With best regards
> 
> K. Osuch  
> 
>