<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_extra"><br><div class="gmail_quote">wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex"><div dir="ltr"><div style="font-family:verdana,sans-serif;font-size:small"><font><font>Dears;</font></font></div><div style="font-family:verdana,sans-serif;font-size:small">I am trying to calculate dipole moment for a structure of water molecule with different orientations on top of a graphene-substrate system. I getting the following information in the output file of the scf calculation, I wonder how to get the total dipole moment from these data. the input data, output file for this calculation is <div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small;display:inline">here: <a href="https://copy.com/SPf9VYhywAwbl94N">https://copy.com/SPf9VYhywAwbl94N</a> </div>.</div><div style="font-family:verdana,sans-serif;font-size:small"><br></div><div style="font-family:verdana,sans-serif;font-size:small"><br></div><div><div><span style="font-family:verdana,sans-serif;font-size:small"></span><font face="verdana, sans-serif"> Adding external electric field</font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif"> Computed dipole along edir(3) : </font></div><div><font face="verdana, sans-serif"> Elec. dipole -1.5018 Ry au, -3.8173 Debye</font></div><div><font face="verdana, sans-serif"> Ion. dipole -1.5018 Ry au, -3.8173 Debye</font></div><div><font face="verdana, sans-serif"> Dipole 0.0003 Ry au, 0.0007 Debye</font></div><div><font face="verdana, sans-serif"> Dipole field 0.0000 Ry au</font></div><div><font face="verdana, sans-serif"> </font></div><div><font face="verdana, sans-serif"> Potential amp. -0.0001 Ry</font></div><div><font face="verdana, sans-serif"> Total length 77.3628 bohr</font></div><div><font face="verdana, sans-serif"> </font></div><div><font face="verdana, sans-serif"> </font></div><div><font face="verdana, sans-serif"> Adding external electric field</font></div><div><font face="verdana, sans-serif"><br></font></div><div><font face="verdana, sans-serif"> Computed dipole along edir(3) : </font></div><div><font face="verdana, sans-serif"> Elec. dipole -1.5018 Ry au, -3.8173 Debye</font></div><div><font face="verdana, sans-serif"> Ion. dipole -1.5018 Ry au, -3.8173 Debye</font></div><div><font face="verdana, sans-serif"> Dipole 0.0003 Ry au, 0.0007 Debye</font></div><div><font face="verdana, sans-serif"> Dipole field 0.0000 Ry au</font></div><div><font face="verdana, sans-serif"> </font></div><div><font face="verdana, sans-serif"> Potential amp. -0.0001 Ry</font></div><div><font face="verdana, sans-serif"> Total length 77.3628 bohr</font><span style="font-family:verdana,sans-serif;font-size:small"></span></div><span class=""><font color="#888888"><br></font></span></div><span class=""><font color="#888888"><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><font><font>-- </font></font><br><div><div dir="ltr"><div><div dir="ltr"><font><font>Thank you and Best Regards;</font></font></div><div dir="ltr"><font><font>Yours;<div style="font-family:verdana,sans-serif;font-size:small;display:inline">, </div></font></font></div><div dir="ltr"><font><b><font>Karim Elgammal</font></b></font><br><b><font></font></b></div></div><div dir="ltr"><font><b><font><div style="font-family:verdana,sans-serif;font-size:small;display:inline">PhD student at KTH, Sweden</div><br></font></b></font></div></div></div>
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