[xcrysden] Problem in XCrysDen: gengeom.f SEGFAULT

[Marcus Tegel]

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

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