saqib javaid wrote: > the xyz coordinates of the atoms given in the output file (...) > do not match the coordinates used in SCF input file.
what do you mean by "do not match"? if you visualize the charge and the atoms, do they look misplaced? > Secondly, is there any way to increase the no. of mesh points in this > format. the number of mesh points is determined by the size of the FFT grid. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy