hello:
I came across a problem when I used the rho2xsf to convert the
filename.RHO to the .XSF format,and the result as follows:
Specify SystemLabel (or 'siesta' if none): 33shimo
Found and opened:
33shimo.XV
Opened as new:
33shimo.XSF
Now define the grid cell for your XCrysDen plot.
Note that it can be arbitrarly chosen with respect to the Siesta simulation
cell, and it needs not to be orthogonal. We'll define it by the origin point
and three spanning vectors. They can be given in Bohr or Ang.
Would you use Bohr (B) or Ang (A) ? A
Enter origin point in Angstroem:
10.000 4.920 -9.836
Enter first spanning vector in Angstroem:
20.000 0.000 0.000
Enter second spanning vector in Angstroem:
0.000 9.840 0.000
Enter third spanning vector in Angstroem:
0.000 0.000 20.000
The box contains 56 atoms.
Now define the grid. If you want it two-dimensional,
give 1 as number of grid points along one spanning vector.
Enter number of grid points along three vectors: 20 20 20
Add grid property (LDOS, RHO, ...; or BYE if none): RHO
Found and opened: 33shimo.RHO
mesh0 = ( 0 16 0 ), nspin= 180
forrtl: severe (71): integer divide by zero
Image PC Routine Line
Source
rho2xsf 0000000000405884 Unknown Unknown Unknown
rho2xsf 0000000000405006 Unknown Unknown Unknown
rho2xsf 00000000004026CA Unknown Unknown Unknown
libc.so.6 000000305CE1D8A4 Unknown Unknown Unknown
rho2xsf 00000000004025E9 Unknown Unknown Unknown
can you help me?could you give me some advices ?thank you very much.
I am looking forward to your reply!
