~nickpapior/siesta/low-D-stress

  • Committer: Nick Papior
  • Date: 2019-02-14 10:00:14 UTC
  • Revision ID: nickpapior@gmail.com-20190214100014-pnax8vnrua8363ep
Added 1D and 2D stress tensor calculations

The problem with low-D materials is that stress is "per volume",
but since vacuum is independent in a slab calculation the stress will
be variable depending on the amount of vacuum.

What one *really* should do is to use the volume of the slab along the
vacuum direction so it may be fixed depending on the extend of the slab.
This poses additional problems since how do you decide the slab thickness?
- vdW bond-lengths
- orbital radii
- or 3rd?

This amends output to do the simplest thing but forces users to do post-processing.
The vacuum region is divided out and thus change the units depending on the dimensionality.
- 2D == eV/Ang^2
- 1D == eV/Ang

Then the user can them-selves determine the actual height/area of the slab/chain.

Note that the regular stress tensors are still printed out, but now an additional
block is added.

TODO: these stress's should probably be the ones used for relaxations and var-cell
      calculations?
Filename Latest Rev Last Changed Committer Comment Size
..
Docs 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Examples 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Obj 361.1.4 13 years ago Jose M Soler Restored Obj directory Diff
Pseudo 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Src 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
Tests 124 18 years ago Alberto Garcia Re-organization of Tutorials and Tests Updated Diff
Tutorials 16 19 years ago Alberto Garcia Siesta-1.2.15 (changes for School, non-coll gga, s Diff
Util 1 19 years ago Alberto Garcia initial import (automatically generated log messa Diff
.bzrignore 391.1.769 7 years ago Nick Papior Merged in trunk 508 (SOC) 11 bytes Diff Download File
AUTHORS 483.2.1 8 years ago Alberto Garcia Prepare GPL release * Include proper headers * A 80 bytes Diff Download File
COPYING 483.2.1 8 years ago Alberto Garcia Prepare GPL release * Include proper headers * A 34.2 KB Diff Download File
NOTICE.txt 589.2.1 7 years ago Nick Papior Bug fixed for long buffer writes in wxml - Someti 1.5 KB Diff Download File
README 483.3.14 7 years ago Alberto Garcia Release of siesta-4.0 * Update Docs/release_notes 583 bytes Diff Download File
README_TRANSIESTA 295.1.2 14 years ago Alberto Garcia TS manual and updates. Building rationalization. H 95 bytes Diff Download File
RELEASE_NOTES 1067 5 years ago Nick Papior Added a new Bloch-expansion algorithm It does exa 13.1 KB Diff Download File
version.info 1070 5 years ago Nick Papior Added 1D and 2D stress tensor calculations The pr 32 bytes Diff Download File