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<div><span></span>Dear experts,</div>
<div> When the number of points of <span style="font-size: 11pt; line-height: 1.5; background-color: window;"> </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">of FFT mesh is </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">divisible by </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">CPU cores </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">, every CPU store the equal number of wavefunctions. If not </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">divisible, there would be many zero values in the variable </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;"><u>psic</u> after <u>call </u></span><span style="font-size: 11pt; line-height: 1.5;"><u>invfft ('Wave', psic, dffts)</u> in subroutine <u>sum_band</u>, i.e., wavefunctions in real space. </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">So if I calculate something like <i|j>, I just evaluate it as sum( psi_i*psj ) /(nr1*nr2*nr3) but not </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;"> </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">sum( psi_i*psj ) /(nr1x*nr2x*nr3x), where nr1, nr2, nr3 shown as " </span><span style="font-size: 11pt; line-height: 1.5; background-color: window;">Dense grid: XXXX G-vectors FFT dimensions: (nr1, nr2, nr3)" in standard output of QE. Correct me if I am wrong,Thanks!</span></div><div><span style="font-size: 11pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 11pt; line-height: 1.5; background-color: window;">Best regards!</span></div><div><span style="font-size: 11pt; line-height: 1.5; background-color: window;">Jiqiang Li</span></div><div><span style="font-size: 11pt; line-height: 1.5; background-color: window;">Fudan University</span></div><hr style="width: 210px; height: 1px; display: none;" color="#b5c4df" size="1" align="left">
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