Dear all,
I compiled rho2xsf.f and I didn't get any error but it is not going properly.
It is supplying *.xsf file but when i try to view it using xcrysden, it's Tools
-->Data Grid isn't active!
Of course when I do it I see this message in terminal:
[r...@localhost denchar]# rho2xsf
Specify SystemLabel (or 'siesta' if none): C2H2
Now define the grid cell for your XCrysDen plot.
Note that it can be arbitrarily 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 Ang : 0.570319031323835 1.0800000000000 1.0800000000000
Enter 1st spanning vector in Ang : 14.8 0.0 0.0
Enter 2nd spanning vector in Ang : 0.0 14.8 0.0
Enter 3rd spanning vector in Ang : 0.0 0.0 14.8
The box contains 24 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: 50 50 50
Add grid property (LDOS, RHO, ...; or BYE if none): RHO
Found and opened: C2H2.RHO
mesh0 = ( 0 16 0 ), nspin= 120
forrtl: severe (71): integer divide by zero
Image PC Routine Line Source
rho2xsf 0804CC12 Unknown Unknown Unknown
rho2xsf 0804B62A Unknown Unknown Unknown
rho2xsf 08049436 Unknown Unknown Unknown
libc.so.6 00BC4E8C Unknown Unknown Unknown
rho2xsf 08049341 Unknown Unknown Unknown
Could anybody guide?
Thanks in advance,
Akram Keyhannezhad
