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/> -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081229/aeaa8029/attachment-0001.htm
