[Pw_forum] Two More Questions on k-points Generation

Paul M. Grant w2agz at pacbell.net
Tue Nov 11 05:43:28 CET 2008

In Example 01, the number of k-points for Al is 60 in the scf step.I would
have thought it would have been a power of 3 for an fcc cell (eg.,
4x4x4=64).  How was this and the respective weights generated?

What subroutine in the pw.x compiled and linked executable actually calls
the input NAMELIST, in particular to generate the kpoints array passing
appropriate arguments (e.g., Automatic)?


Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com <http://www.w2agz.com/> 

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