<div dir="ltr">Hi Dr. Jürg Hutter,<div><br></div><div>I thank you for your reply. These solved the problems. </div><div><br></div><div>Additionally, I had one more question after REFTRAJ. I see that I have to provide a coordinate file under &COORD in addition to the trajectory file under &REFTRAJ. I suppose the utility of this coordinate file is to allocate space for the atoms. The coordinates for property calculation comes from the trajectory file under &REFTRAJ. So, in principle the number of atoms and their types should be the same in the coordinate file under &COORD and each snapshot in the trajectory file under &REFTRAJ. Am I right in my assessment ?</div><div><br></div><div>I thank you for your help and suggestions.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, 27 Jul 2022 at 10:25, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
1) the timestep is not used in your case. You can ignore it.<br>
2) default is to extrapolate from previous timestep using the ASPC method.<br>
If the frames are not correlated it is better to start with an independent<br>
initial guess.<br>
--><br>
FORCE_EVAL / DFT / QS / EXTRAPOLATION USE_GUESS<br>
--> this will make use of<br>
FORCE_EVAL / DFT / SCF / SCF_GUESS ???<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>><br>
Sent: Tuesday, July 26, 2022 3:46 PM<br>
To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><br>
Subject: [CP2K:17385] Question about use of REFTRAJ<br>
<br>
Hello all,<br>
<br>
I am trying to use REFTRAJ in cp2k to do Wannier Localisation of 100 snapshots from a production simulation. I have two questions:<br>
<br>
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:<br>
<br>
&MD<br>
<br>
ENSEMBLE REFTRAJ<br>
<br>
STEPS 100<br>
<br>
&REFTRAJ<br>
<br>
EVAL_ENERGY_FORCES<br>
<br>
TRAJ_FILE_NAME <a href="http://traj_wan.xyz" rel="noreferrer" target="_blank">traj_wan.xyz</a><<a href="http://traj_wan.xyz" rel="noreferrer" target="_blank">http://traj_wan.xyz</a>><br>
<br>
&END REFTRAJ<br>
<br>
&END MD<br>
<br>
(<a href="http://traj_wan.xyz" rel="noreferrer" target="_blank">traj_wan.xyz</a><<a href="http://traj_wan.xyz" rel="noreferrer" target="_blank">http://traj_wan.xyz</a>> contains coordinates of 100 snapshots)<br>
<br>
<br>
2. 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.<br>
<br>
<br>
Thank you in advance for your help.<br>
<br>
--<br>
With Regards,<br>
Rajorshi Chattopadhyay,<br>
PhD Researcher in Mineralogy/Crystallography,<br>
Institut für Geologie und Mineralogie,<br>
Universität zu Köln, Germany<br>
<br>
<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="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>
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