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
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Prof. Niels R. Walet Phone: +44(0)1613063693
School of Physics and Astronomy Fax: +44(0)1613064303
The University of Manchester Mobile: +44(0)7516622121
Manchester, M13 9PL, UK room 7.7, Schuster Building
email: niels.wa...@manchester.ac.uk
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