[xcrysden] Problem in XCrysDen: gengeom.f SEGFAULT

[Tone Kokalj]

On Thu, 2007-10-25 at 15:58 +0200, Marcus Tegel wrote:
> Is anybody else having the same problem, when opening bi.struct  
> (File=>XCrySDen Examples=>WIEN struct files)?
> Please, could at least anybody try this?

I can open the bi.struct without problems.

> gdb /opt/test/bin/gengeom
> GNU gdb 6.3.50-20050815 (Apple version gdb-573) (Fri Oct 20 15:50:43  
> GMT 2006)
> [...]
> (gdb) run 2 1 21 7 1 1 1 /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 / 
> Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017
> Starting program: /opt/test/bin/gengeom 2 1 21 7 1 1 1 /Users/MT/ 
> xcrys_tmp/xc_23017/xc_struc.23017 /Users/MT/xcrys_tmp/xc_23017/ 
> xc_str2xcr.23017
> Reading symbols for shared libraries . done
> GCP:   14.2366958  24.4897054 2
> Program received signal EXC_BAD_ACCESS, Could not access memory.
> Reason: KERN_INVALID_ADDRESS at address: 0x6f6f27a8
> 0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78,  
> vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233
> 233              v(i)=vertex(i,index)-vertex(i,iref)

Since you know gdb you may trace what is going on. Seems that for some
awkward
reason either "index" or "iref" is out of range in above expresion. To
debug the problem you have to work with these routines:
PolarAngle<--ConvexHull (both in converxhull.f)<--WignerSeitz
(wigner.f). The wignerseitz routine tessellates the WignerSeitz. (and
BZ) cell. On may computer these routines work OK for bi.struct.

Alternatively you may comment-out the WS and BZ construction in
gengeom.f (around line 463). By doing this you will be at least able to
visualize the structure.

Regards, Tone