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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