[ase-users] output of get_stress from calculator

[John Kitchin]

What is the form of the stress tensor expected by ase3 from a calculator?

Dacapo returns a 3x3 tensor, but the StrainFilter in ase3 constraints.py
expects a list of stresses: [xx,   yy,    zz,    yz,    xz,    xy].  The
__init__ definitiion of a calculator suggests get_stress should return the
3x3 tensor. Is that a bug in the StrainFilter?

j


-----------------------------------
John Kitchin
Assistant Professor
NETL-IAES Resident Institute Fellow
Doherty Hall A207F
Department of Chemical Engineering
Carnegie Mellon University
Pittsburgh, PA 15213
412-268-7803
http://kitchingroup.cheme.cmu.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20090104/7807c4cb/attachment.html>