Hello, all, In my system, there are 88 atoms. After the SCF, I can get the right siesta.WFS file. I checked and everything is good. However, when I use denchar to get the wave functions, what I get in the siesta.CON.WF* files, the value for each grid point is all zero. By the way, the charge density is also very good. I do not know what is wrong in calculating the wave functions. I tried DZP and SZ basis and I could not get the right wave functions in both cases.
However, if I reduce the number of atoms to 76 or other smaller numbers, I can get the right wave functions. Do you have any ideas about this, please? Sincerely, Yusia
