UT theoretical chemistry code forum

Thank you very much for your reply. That was problem, in my case this led to a charge of roughly two e.

v0.95a gives also wrong results.

Hi, using v0.95, i get non-zero vacuum charge for a neutral system computed with quantum espresso trying US/NC/PAW PBE potentials. the cube file was created using pp.x. While i first thought that it was a problem with the fft grid, it turned out, that the old version of bader (0.28) gives the correc...