[xcrysden] Wien2K R-lattice .struct files won't open (MacOS X)

[Marcus Tegel]

Hi!

I'm unable to open wien2k .struct files, which have a R lattice. This  
happens with both the 1.4.1 and the current pre1.5bs version. I tried  
to open two different R lattice .struct files (my case is attached  
below but also the provided Wien2k example bi.struct obviously has  
got the same problem). I've also tried different fortran compilers  
(Intel and fort77) and tried to turn off any compiler optimisations.

Any other lattice works fine.

Does anybody have any ideas?

Best wishes,
Marcus Tegel


(1)
ERROR: while executing
exec
/opt/XCrysDen-pre1.5bs/bin/gengeom
2 1 21 7 1 1 1
/Users/MT/xcrys_tmp/xc_2715/xc_struc.2715
/Users/MT/xcrys_tmp/xc_2715/xc_struc.2715


(2)
ErrorInf:
  GCP:    14.2366958426706        24.4897054363056                2
forrtl: severe (174): SIGSEGV, segmentation fault occurred


(3)
Debug output:
Executing: /opt/XCrySDen-pre1.5bs/bin/gengeom 0 1 21 1 1 1 1 /Users/ 
MT/xcrys_tmp/xc_2775/xc_gengeom.2775 /Users/MT/xcrys_tmp/xc_2775/ 
xc_str2xcr.2775
GET-DIM-GROUP:: 3 7
cellmode, hexamode, unitrep::  conv   parapipedal   cell
igroup:: 7
xcHexaRhomboEntryState: igroup == 7
1 1 21
igroup>> 7
-debug
Executing: /opt/XCrySDen-pre1.5bs/bin/gengeom 2 1 21 7 1 1 1 /Users/ 
MT/xcrys_tmp/xc_2775/xc_struc.2775 /Users/MT/xcrys_tmp/xc_2775/ 
xc_str2xcr.2775
-debug
-debug
TEXT-WIDGET: .a0.f1.t
-debug
-debug
-debug
-debug
-debug
ERROR: Error reading VORONOI-POLYHEDRA section, while reading "/Users/ 
MT/xcrys_tmp/xc_2775/xc_struc.2775"


(4)
The offending .struct file:
R   LATTICE,NONEQUIV.ATOMS:  4166_R-3m
MODE OF CALC=RELA unit=ang
   7.581584  7.581584 58.978376 90.000000 90.000000120.000000
ATOM  -1: X=0.38165000 Y=0.38165000 Z=0.38165000
           MULT= 2          ISPLIT= 4
       -1: X=0.61835000 Y=0.61835000 Z=0.61835000
Ce1        NPT=  781  R0=0.00001000 RMT=    2.3600   Z: 58.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.19601000 Y=0.19601000 Z=0.19601000
           MULT= 2          ISPLIT= 4
       -2: X=0.80399000 Y=0.80399000 Z=0.80399000
Zn1        NPT=  781  R0=0.00005000 RMT=    2.3900   Z: 30.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.11440000 Y=0.11440000 Z=0.11440000
           MULT= 2          ISPLIT= 4
       -3: X=0.88560000 Y=0.88560000 Z=0.88560000
P 1        NPT=  781  R0=0.00010000 RMT=    2.1200   Z: 15.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.30509000 Y=0.30509000 Z=0.30509000
           MULT= 2          ISPLIT= 4
       -4: X=0.69491000 Y=0.69491000 Z=0.69491000
O 1        NPT=  781  R0=0.00010000 RMT=    2.0900   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
   12      NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
        1
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
        2
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
        3
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
        4
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
        5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
        6
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
        7
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
        8
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
        9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
       10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
       11
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
       12



-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 2415 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/xcrysden/attachments/20071015/ffb17129/attachment.bin