[Pw_forum] K_POINTS, tpiba or crystal

[Paul M. Grant]

When specifying a user generated mesh for an nscf run, should tpiba (the
default) or crystal coordinates be designated on the  K_POINTS card?
Frankly, I don't understand what "crystal" means wrt to reciprocal space
(ATOMIC_POSITIONS, yes), and it does seem to make a small difference
depending on the application (e.g. Fermi surface generation).

A Merry Winter Solstice Break to All.

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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