[Pw_forum] Bug in axsf generation?

[Jan Beck]

I have an axsf file that I have generated with quantum espresso's cppp. I
have checked with the specification of the axsf file format, and the
output from quantum espresso is consistent with that.

My file starts with:
 ANIMSTEPS         100
 CRYSTAL
 PRIMVEC           1
 8.466835337    0.000000000    0.000000000
 0.000000000    8.466835337    0.000000000
 0.000000000    0.000000000    4.233417669
 CONVVEC           1
 8.466835337    0.000000000    0.000000000
 0.000000000    8.466835337    0.000000000
 0.000000000    0.000000000    4.233417669
 PRIMCOORD           1
       96           1
 8       1.375860742    0.000000000    0.000000000
 8       0.687930371   -0.687930371    0.000000000

and on the xcrysden website, http://www.xcrysden.org/doc/XSF.html ,
the specification for Variable-cell animated XSF gives this example:

 ANIMSTEPS 2
 CRYSTAL
 PRIMVEC 1
 2.7100000    2.7100000    0.00000000
 2.7100000    0.0000000    2.71000000
 0.0000000    2.7100000    2.71000000
 CONVVEC 1
 5.4200000    0.0000000    0.00000000
 0.0000000    5.4200000    0.00000000
 0.0000000    0.0000000    5.42000000
 PRIMCOORD 1
 2 1
 16      0.0000000     0.0000000     0.00000000
 30      1.3550000    -1.3550000    -1.35500000


so the output seems to conform to the standard. However, as soon as I
load the file with the command:

xcrysden --axsf c6h6.axsf

I get the following output

Executing: /home/jan/XCrySDen-1.4.1s/bin/ftnunit

*** the hardware does not support the stereo ***

Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 3; periodic(dim) = 3
Executing: /home/jan/XCrySDen-1.4.1s/bin/gengeom 0 1 11 1 1 1 1
xc_gengeom.24392 /home/jan/xcrys_tmp/xc_24392/c6h6.axsf.raw.1.raw
Executing: /home/jan/XCrySDen-1.4.1s/bin/gengeom 2 1 11 1 1 1 1
/home/jan/xcrys_tmp/xc_24392/xc_struc.24392
/home/jan/xcrys_tmp/xc_24392/c6h6.axsf.raw.1.raw
Number of Atoms:  236
Number of Frames: 12
WARNING: Atom 2 and atom 6 overlap !!!
      Atom 6 deleted !!!
WARNING: Atom 2 and atom 10 overlap !!!
      Atom 10 deleted !!!


Has anyone else seen this type of problem?

Thank you for your time,


Jan Beck
TXL Group, El Paso, TX