[xcrysden] Problem in XCrysDen: gengeom.f SEGFAULT

[Peter Blaha]

I can open $WIENROOT/example_struct_files/bi.struct without any problems 
in Xcrysden-1.4

Regards
Peter Blaha

Marcus Tegel schrieb:
> Hi all!
> 
> I'm still having the problem with XCrysDen segfaulting when loading a R 
> lattice WIEN2k file (e.g. Bi.struct)... Meanwhile I've done a backtrace 
> for the crashing function (gengeom.f) but I can't figure out the nature 
> of the problem... is there anything else I can do to help to fix this?
> 
> Is anybody else having the same problem, when opening bi.struct 
> (File=>XCrySDen Examples=>WIEN struct files)?
> Please, could at least anybody try this?
> 
> Thank you four your replies.
> 
> Marcus.
> 
> ---cut---
> 
> 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)
> (gdb) list
> 228     !     *     HALF001_DEG  = .00000872664625997164788d0,
> 229          *     MAXERR    = 1.0d-10)
> 230           REAL*8 v(3)
> 231
> 232           do i=1,3
> 233              v(i)=vertex(i,index)-vertex(i,iref)
> 234     c         PRINT *,' VERTEX-index:: ', vertex(i,index),
> 235     c     $        '; VERTEX-iref:: ', vertex(i,iref)
> 236           enddo
> 237
> Current language:  auto; currently fortran
> (gdb) backtrace
> #0  0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78, 
> vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233
> #1  0x00015ca3 in convexhull_ (index=0x154ba4c, iverplane=0x155592c, 
> nvrt=0x15559e0, allvertex=0x15481e0) at convexhull.f:152
> #2  0x00013a8a in wignerseitz_ (vec=0x15713e0, word=0x21390 
> 'WIGNER-SEITZ-PRIMCELL\000', word_len=21) at wigner.f:343
> #3  0x00002d3d in MAIN__ () at gengeom.f:463
> #4  0x00017596 in main ()
> 
> --- cut ---
> 
> The contents of the temporary files were:
> 
> --- cut ---
> 
> MT$ cat /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017
> MT$ cat /Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017
> INFO
> Bismut
> END_INFO
> DIM-GROUP
> 3 7
> PRIMVEC
>     2.479719406   -4.295000000    7.471666667
>     2.479719406    4.295000000    7.471666667
>    -4.959438812     .000000000    7.471666667
> CONVVEC
>     7.439158219   -4.295000000     .000000000
>      .000000000    8.590000000     .000000000
>      .000000000     .000000000   22.415000000
> SYMMOP
> 1
>   1.  0.  0.
>   0.  1.  0.
>   0.  0.  1.
>   0.  0.  0.
> PRIMCOORD
>     2    1
>   83     .000000000     .000000000    5.245110000
>   83     .000000000     .000000000   -5.245110000
> 
> --- cut ---
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden