Dear all, I am trying to plot the charge density. So I use rho2xsf to convert the *.XV file to *.XSF which is readable by XCrySDen.
I managed to compile these codes in /Siesta 2.0.2/siesta-2.0.2/Util/Contrib/APostnikov. I can also get *.XSF from the xv2xsf. However, when it comes to view data stored on the grid spanning the simulation cell, the following errors appeared: Specify SystemLabel (or 'siesta' if none): Fe 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 Angstroem: 0 0 0 Enter first spanning vector in Angstroem: 2.88295 0 0 Enter second spanning vector in Angstroem: 0 2.88295 0 Enter third spanning vector in Angstroem: 0 0 2.88295 Opened as new: Fe.XSF The box contains 9 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: 40 40 40 Add grid property (LDOS, RHO, ...; or BYE if none): RHO Found and opened: Fe.RHO Error reading cell vectors Any advice is welcome! Thank you in advance!
