Dear experts,
When the number of points of of FFT mesh is divisible by CPU cores ,
every CPU store the equal number of wavefunctions. If not divisible, there
would be many zero values in the variable psic after call invfft ('Wave', psic,
dffts) in subroutine sum_band, i.e., wavefunctions in real space. So if I
calculate something like <i|j>, I just evaluate it as sum( psi_i*psj )
/(nr1*nr2*nr3) but not sum( psi_i*psj ) /(nr1x*nr2x*nr3x), where nr1, nr2,
nr3 shown as " Dense grid: XXXX G-vectors FFT dimensions: (nr1, nr2,
nr3)" in standard output of QE. Correct me if I am wrong,Thanks!
Best regards!
Jiqiang Li
Fudan University
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