3D FFT for wavefunctions: serial or parallel?
Posted: Tue Apr 27, 2010 12:33 pm
In comparison with VASP4.6.xx, the VASP5.x.x seems to employ the serial 3D FFT for wavefunctions. This is found from the OUTCAR. For the VASP4.6.x, the parallel 3D FFT for wavefunctions is used. Does the serial 3D FFT for wavefunctions significantly increase the computing time? Can we switch on the paralell 3D FFT for wavefunctions in the calculations with VASP5.x.x? If yes, how can do it?