On Mon, 29 Dec 2008, Paul M. Grant wrote:
hi paul, PG> When specifying a user generated mesh for an nscf run, should tpiba (the PG> default) or crystal coordinates be designated on the K_POINTS card? most likely tpiba. PG> Frankly, I don't understand what "crystal" means wrt to reciprocal space PG> (ATOMIC_POSITIONS, yes), and it does seem to make a small difference in my understanding, crystal would be multiples of the reciprocal lattice vectors, i.e. the "b"-matrix printed out at the beginning of a job. cheers, axel. PG> depending on the application (e.g. Fermi surface generation). PG> PG> A Merry Winter Solstice Break to All. PG> PG> Paul M. Grant, PhD PG> Principal, W2AGZ Technologies PG> Visiting Scholar, Applied Physics, Stanford (2005-2008) PG> EPRI Science Fellow (Retired) PG> IBM Research Staff Member Emeritus PG> w2agz at pacbell.net PG> http://www.w2agz.com <http://www.w2agz.com/> PG> PG> PG> PG> PG> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
