Hello, I want to plot the Electrostatic Potential for my system.
I got the file with extension VH and then I am using the Andrei Postnikov "rho2xsf" tool. The full input commands and output were the following: ****** [icamps@habana Sies2xsf-Latest]$ rho2xsf Specify SystemLabel (or 'siesta' if none): del 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) ? B Enter origin point in Bohr : 0 0 0 Enter 1st spanning vector in Bohr : 44.386736385 0.000000000 0.000000000 Enter 2nd spanning vector in Bohr : 0.000000000 34.875703215 0.000000000 Enter 3rd spanning vector in Bohr : 0.000000000 0.000000000 9.510995376 The box contains 60 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: 25 25 25 Add grid property (LDOS, RHO, ...; or BYE if none): VH Found and opened: del.VH At line 147 of file rho2xsf.f Fortran runtime error: End of file ****** And the line 147 of "ho2xsf.f" is written: read (ii2,err=807) cell The tool was compiled with Intel Fortran Compiler v. 11.0 I appreciate any help. Best regards, Camps
