<html><body><div style="color:#000; background-color:#fff; font-family:bookman old style, new york, times, serif;font-size:14pt">Dear All,<br>Can some help explain (or sugest the possible solution) why Xcrysden shift (move) coordinates of an atom or molecules adsorbed on graphene surface. Thank you<br><div><br></div> <div style="font-family: bookman old style, new york, times, serif; font-size: 14pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Caloma Trumica <spmmal@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> PWSCF Forum <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, October 1, 2012 10:56 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] A question about symmetry<br> </font> </div> <br>
<div id="yiv1263511290">Dear all,<br><br>I have a general question about the symmetry in the Quantum espresso program.<br><br>For quantities such as the Hellmann-Feynman forces and the stress tensor, why do we need to divide they by the total number of symmetry operations.<br>
<br>Dose it mean that any quantity reported in an electronic structure code is an average value?<br><br>Thank you.<br><br>Andy Lau<br><br>Hong Kong<br><br><br>
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