That's what I thought too...but for some applications, it seems to. I'll recheck this and get back.
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 ? ? -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Tuesday, December 30, 2008 5:21 AM To: PWSCF Forum Subject: Re: [Pw_forum] K_POINTS, tpiba or crystal On Tuesday 30 December 2008 05:56, Paul M. Grant wrote: > b(1) = ( 1.000000 0.000000 0.000000 ) > b(2) = ( 0.000000 1.000000 0.000000 ) > b(3) = ( 0.000000 0.000000 1.000000 ) these are the lattice vectors generating a simple cubic lattice > Now, I want to input this grid to an nscf run via K_POINTS...is my grid > "tpiba" or "crystal?" in this particular case, it shouldn't matter, since the crystal and cartesian axis are the same, and the length of crystal axis is 2pi/a . Paolo -- Paolo Giannozzi, Democritos and Udine University _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
