Components of the stress tensor

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

Moderators: mverstra, joaocarloscabreu

Locked
sebastianecheverrir
Posts: 2
Joined: Thu Apr 24, 2014 2:50 pm

Components of the stress tensor

Post by sebastianecheverrir » Mon May 18, 2015 2:30 pm

Dear Abinit users,

I have a system whose lattice vectors are defined as
e1=(0.000000, 0.707107,0.707107)
e2=(0.707107,0.000000,0.707107)
e3=(0.707107,0.707107,0.000000)

or in the abninit input file as
rprim 0.000000 0.707107 0.707107 0.707107 0.000000 0.707107 0.707107 0.707107 0.000000

I am using ABINIT to calculate the components of the stress tensor.

What reference(basis) does abinit use to report the stress values? Is is the one defined by e1, e2, e3? or is it the global-orthogonal-Cartesian x,y,z coordinate system?

Regards,
Sebastián

User avatar
jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: Components of the stress tensor

Post by jzwanzig » Thu Jun 04, 2015 8:01 pm

the stress tensor elements C11, C22, etc refer to cartesian directions.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

Locked