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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hope this helps someone:<br>
in pw.x (espresso 5.1.2), with<br>
cell_dofree = '2Dshape' ,<br>
the area (and volume) of the cell are actually not conserved.<br>
<br>
Digging around a bit, it looks like the power is wrong in flib impose_deviatoric_strain_2d:<br>
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!!!<br>
Niels<br>
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<div style="font-family:Tahoma; font-size:13px"><font style="font-family:Helvetica" size="2"><span style="font-size:10pt">---<br>
Prof. Niels R. Walet Phone: +44(0)1613063693<br>
School of Physics and Astronomy Fax: +44(0)1613064303<br>
The University of Manchester Mobile: +44(0)7516622121<br>
Manchester, M13 9PL, UK room 7.7, Schuster Building<br>
email: Niels.Walet@manchester.ac.uk<br>
web: <a href="../../owa/redir.aspx?C=8f9098c1943846dcba17536b8618a38a&URL=http%3a%2f%2fwww.theory.physics.manchester.ac.uk%2f%7emccsnrw" target="_blank">
http://www.theory.physics.manchester.ac.uk/~mccsnrw</a></span></font></div>
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