[Pw_forum] mistake in impose_deviatoric_strain_2d

Niels Walet niels.walet at manchester.ac.uk
Fri Aug 14 14:09:41 CEST 2015


Hope this helps someone:
in pw.x (espresso 5.1.2), with
                  cell_dofree = '2Dshape' ,
the area (and volume) of the cell are actually not conserved.

Digging around a bit, it looks like the power is wrong in flib impose_deviatoric_strain_2d:
In line 59, the power of 1/3 should be 1/2 (i.e., the final 3.d0 should be 2.d0), otherwise area is not conserved!!!
Niels

---
Prof. Niels R. Walet                             Phone:  +44(0)1613063693
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