<div dir="ltr">Hello all,<div><br></div><div>I am trying to do Wannier localisation of liquid water at ambient conditions in a constant external electric field in order to calculate molecular polarizabilities. Accordingly, I extract a few snapshots from the production simulation and do Wannier localisation of these configurations using REFTRAJ. I find that there are two ways of applying electric fields in cp2k, &EXTERNAL_POTENTIAL and &EFIELD. Which of these two can be used here ?</div><div><br></div><div>Since, by using REFTRAJ, I am doing static calculations, I thought that  &EXTERNAL_POTENTIAL should be used in my case. Accordingly, I have added the following part in my input script : </div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><br></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures">&EXTERNAL_POTENTIAL</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>FUNCTION A*X+B*Y+C*Z</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>PARAMETERS A B C</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>UNITS au_pot au_pot au_pot</span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span class="gmail-Apple-converted-space">     </span>VALUES 0 0 0.001</span></p>
<div><span class="gmail-Apple-converted-space" style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">  </span><span style="color:rgb(0,0,0);font-family:Menlo;font-size:11px">&END EXTERNAL_POTENTIAL</span></div><div><br></div><div>Does this apply a constant electric field of magnitude 0.001 au_units in the z direction ?</div><div><br></div><div>I could not find any tutorial where the application of  &EXTERNAL_POTENTIAL has been shown. I thank you in advance for your help and suggestions. <br></div><div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="Arial, sans-serif"><span style="line-height:16.12px">With Regards,</span></font></div><div><font face="Arial, sans-serif">Rajorshi Chattopadhyay,</font></div><div><font face="Arial, sans-serif">PhD Researcher in Mineralogy/Crystallography,</font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Institut für Geologie und Mineralogie,</span></font></div><div><font face="Arial, sans-serif"><span style="line-height:16.12px">Universität zu Köln, Germany<br></span></font></div><div style="font-size:small"><br></div><div style="font-size:small"><span style="line-height:16.12px;font-size:12.8px"></span></div></div></div></div></div></div></div>

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