[Pw_forum] K_POINTS, tpiba or crystal

[Paul M. Grant]

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:pw_forum-bounces at pwscf.org] 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
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