Dear Leila, the problem is well known (discussed N times in the Siesta list) and can be traced back to my particular Makefile included in the distribution whose compiler settings may differ from what the other users may use. When compiled without changes, this results in the incompatibility of binary files, such as RHO. The solution: change the compiler settings in the Makefile of Sies2xsf to those as you use in your Siesta compilation. Moreover, get a newer version of Sies2xsf from http://www.home.uni-osnabrueck.de/apostnik/Software/Sies2xsf.tar.gz
Best regards Andrei Postnikov > 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!
