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
- MinX,Y,Z, MaxX,Y,Z by checking the atomic coordinates values and setting it to that value.
- 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.