Dear Siesta-Users, I have a sorta technical question about LDOS. What I want to do is to calculate LDOS (say for graphene nanoribbon) and generate .xsf file by the tool in /Util/Contrib/APostnikov/Sies2xsf-Latest/rho2xsf. The LDOS block in input file is like this:
%block LocalDensityOfStates -1.00 1.00 eV %endblock LocalDensityOfStates The output .LDOS file looks like this: -4.00000 0.16230725E+03 -3.95979 0.15489078E+03 -3.91959 0.15043680E+03 .... (200 points) 3.91959 0.12005232E+03 3.95979 0.12437698E+03 4.00000 0.14196569E+03 The first question is why .LDOS spans from -4 eV to 4 eV even though I specified it as -1 eV to 1 eV in input file? Another question is when I tried to generate .xsf file, it give error as below: % ./rho2xsf Specify SystemLabel (or 'siesta' if none): graphene 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 : -0.001 -0.001 0 Enter 1st spanning vector in Ang : 27.92 0 0 Enter 2nd spanning vector in Ang : 0 24.18 0 Enter 3rd spanning vector in Ang : 0 0 41.88 The box contains 400 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: 150 150 150 Add grid property (LDOS, RHO, ...; or BYE if none): LDOS Found and opened: graphene.LDOS At line 148 of file rho2xsf.f (unit = 12, file = 'graphene.LDOS') Fortran runtime error: End of file It seems the problem is due to the output .LDOS file, while I looked into line 148 of rho2xsf.f file, I didn't find much clues. Could someone give me some hints or recommendations? Thanks a lot! Best Regards, Z. Q.
