<div dir="ltr">If nobody comments, I'll assume he is right and commit. Paolo<br><br><div><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Niels Walet</b> <span dir="ltr"><<a href="mailto:niels.walet@manchester.ac.uk">niels.walet@manchester.ac.uk</a>></span><br>Date: Fri, Aug 14, 2015 at 2:09 PM<br>Subject: [Pw_forum] mistake in impose_deviatoric_strain_2d<br>To: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><br><br>




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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:  <a href="tel:%2B44%280%291613063693" value="+441613063693" target="_blank">+44(0)1613063693</a><br>
School of Physics and Astronomy         Fax:    <a href="tel:%2B44%280%291613064303" value="+441613064303" target="_blank">+44(0)1613064303</a><br>
The University of Manchester               Mobile: <a href="tel:%2B44%280%297516622121" value="+447516622121" target="_blank">+44(0)7516622121</a><br>
Manchester, M13 9PL,  UK                  room 7.7, Schuster Building<br>
email: <a href="mailto:Niels.Walet@manchester.ac.uk" target="_blank">Niels.Walet@manchester.ac.uk</a><br>
web:   <a href="http://../../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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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a></font></span></span></div></div></div></div>
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