From owner-chemistry@ccl.net Tue Aug 26 12:52:01 2008
From: "Oscar U Ojeda Oscar.Ojeda#%#chemail.tamu.edu" <owner-chemistry..server.ccl.net>
To: CCL
Subject: CCL:G: Stress calculations in DFT
Message-Id: <-37630-080826105259-15954-CuJM+HwfM+yd6RTBe9zwRQ..server.ccl.net>
X-Original-From: "Oscar U Ojeda" <Oscar.Ojeda!A!chemail.tamu.edu>
Date: Tue, 26 Aug 2008 10:52:55 -0400


Sent to CCL by: "Oscar U Ojeda" [Oscar.Ojeda[]chemail.tamu.edu]
Dear CCLr's
I would like to inquire if anybody knows how to properly calculate
stresses in periodic boundary condition codes; I have found that most planewave
 codes do this rather easily, while Gaussian-type-orbital codes never
report the total stress in a calculation. Most people mention Pulay stresses as the main source of headache. 
Any kind pointer to a particularly digestible reference is highly appreciated.
Best
Oscar