<div dir="ltr"><font face="arial, sans-serif">Hello all,</font><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">I am trying to use REFTRAJ in cp2k to do Wannier Localisation of 100 snapshots from a production simulation. I have two questions:</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">1. I see that a timestep of 0.5fs is set although I do not set this explicitly in the input file. Since I want to run a static calculation on each snapshot, I do not understand the utility of setting a timestep. Does this have any effect on the calculations ? The relevant portion of my input file is as follows: </font></div><div><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif">&MD</font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>ENSEMBLE REFTRAJ</font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>STEPS 100</font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>&REFTRAJ</font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>EVAL_ENERGY_FORCES</font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>TRAJ_FILE_NAME <a href="http://traj_wan.xyz">traj_wan.xyz</a></font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>&END REFTRAJ</font></span></p>
<p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span class="gmail-Apple-converted-space"> </span>&END MD</font></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif">(<a href="http://traj_wan.xyz">traj_wan.xyz</a> contains coordinates of 100 snapshots)</font></span></p><p style="margin:0px;font-stretch:normal;font-size:11px;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><br></font></span></p><p style="margin:0px;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><span style="font-size:11px">2.</span> I see that there is non convergence of the scf in some of the snapshots when I run them with the above setting. However, when I run 100 separate calculations (1 for each snapshot), there are no convergence issues. I do not understand why this happens.</font></span></p><p style="margin:0px;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif"><br></font></span></p><p style="margin:0px;font-stretch:normal;line-height:normal;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><font face="arial, sans-serif">Thank you in advance for your help.</font></span></p><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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