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
