Thanks for this! I'm not familiar with how this translates into basis
functions. How many total basis functions does this result in, and how
would I calculate the number? is it just 499x199x55 = 5,461,555?
On 2/19/20 12:16 PM, Stefano de Gironcoli wrote:
On 19/02/20 17:58, Ben Comer wrote:
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 499 199 55 51837
13151 1677
there are 51837 G vectors such that ekin < ecutrho ... this is used
to expand the density
there are 131151 G-vectorse such that ekin < ecutwfc*4 ... this is
used to apply the potential on a wfc
there are 1677 G-vectrose such that ekin < ecutwfc ... this used to
expand the wfcs
-
sticks refers to the fact that G-vectors are organized in z-oriented
sticks. this affects the fft distribution
499 non empty sticks in the FFT up to ecutrho, 199 non empty sticks
in the FFT up to ecutwfc*4, 55 non-empty sticks in the FFT up to Ecutwfc
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