DENCHAR Calculation

1

Dear All,
I was performing a charge density calculation using DENCHAR. The program was properly executed.
While performing the analysis of the RHO.cube and .DRHO.cube files in VESTA and Xcrysden, I was amazed to see the number of atoms to be totally different from the initial input .fdf file.
Is there any proper way to check this kind of errors?
I tried changing

  1. MinX,Y,Z, MaxX,Y,Z by checking the atomic coordinates values and setting it to that value.
  2. I also tried with +_10 angstrom and some higher and lower limits at MinX,Y,Z, MaxX,Y,Z.
    But I was facing the same issue.
    Any suggestions would be highly appreciated.
    Regards,
    Bhanu
2

Dear Bhanu,

It is difficult to advise on your problem without seeing your files. However, you might experience this problem because of the use of non-orthogonal cell.

Could you attach the head of your siesta input file, denchar input and head of cube file - it would help to identify the problem.

Best,
Anna.