Dear PWSCF users, I am doing a simple scf calculation for a system of 100 Hydrogen atoms in a simple cubic cell.
I am generating the wave functions with wf_collect=.true. for a single K vector (0,0,0). >From the scf output I realized that the total number of G vectors printed on the file is 847. I am using ecutwfc=20.0 and the shape of the Kohn-Sham matrix is Kohn-Sham wave functions dimensions=(847, 52) where 52 corresponds to the number of bands that I am using in the calculation. However, I am wondering why in the gkvectors.xml file I have a list of G vectors ranging between -5 and 5 times 2*pi / a (a is the lattice parameter) along each primitive lattice direction. The total number of points in such a regular grid should be 11*11*11 = 1331 that is clearly different from 847. What is the meaning of the missing 484 G vectors in the grid ? I am a bit confused could you please explain to me these results ? Many thanks in advance, Jacopo Simoni, Los Alamos National Laboratory
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