Dear Zaw Myo Win, >>>> When I run denchar for drawing wave function for C60, I met one problem. That is the repeated wave function image in the same file. I mean I drew two C60 wavefunction with denchar. But I saw more than two C60 wave function in a single cube file. They are like a mirror of original C60. I tried to change the Denchar.MinX , Denchar.MaxX, Denchar.MinY, Denchar.MaxY, Denchar.MinZ, Denchar.MaxZ. But they are still repeated in cube file. Please kindly see the input file and one cube file. Please kindly help me solve this problem.
It looks your diagnosis of the problem is correct, just you didn't reduce enough the box limits. Try using exactly the cell size you use in your Siesta calculation, such as: Denchar.MaxX - Denchar.MinX = 9.135700 / 0.529177 Bohr Denchar.MaxY - Denchar.MinY = 15.578000 / 0.529177 Bohr Denchar.MaxZ - Denchar.MinZ = 16.376700 / 0.529177 Bohr and you should the correct number of C60. Notice that if you want to see also the atoms, beside the charge density, their absolute coordinates should fall inside the box. This, on the the other hand, is not required to visualize the wavefunction, because denchar knows about the periodicity of your system, thus any box of the size of your simulation cell, wherever in space, should display the wavefuntion you're looking for. Riccardo
