[Pw_forum] G vector used to represent wfcs

Ryky Nelson nelson.ryky at gmail.com
Thu May 12 13:38:19 CEST 2016

Hello QE users and developers,

I'm trying to figure out how G vectors in PWscf are selected to represent
the corresponding wfcs. Could someone tell me if the following is the only
criterion used to determine G vectors?

abs(G+k)^2 * hbar^2 / (2m_e) < E_cut

and does the code basically start from the origin (0,0,0) and scan through
all grid coordinates (positive and negative) and check if the grid agrees
with the above criterion? Also, does the number of G vectors (for each k)
have relation to the FFT dimensions?

Thank you!

Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University
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