Hello Rajorshi Chattopadhyay,<div><br /></div><div>is  the recalculation of energy and forces activated?<br /><br /></div><div>Regards</div><div>Marcella</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 10, 2023 at 4:13:42 PM UTC+1 rajors...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Hello all,<div><br></div><div>I am trying to calculate the stress tensor for several snapshots of AIMD using REFTRAJ. However, I find that the .stress file prints out 0 for all the stress components in every snapshot. I have added </div><div><span style="color:rgb(0,0,0);font-family:Menlo">    &STRESS ON</span>
<p style="margin:0px;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span>      </span>&EACH</span></p>
<p style="margin:0px;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span>         </span>MD 1</span></p>
<p style="margin:0px;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span>       </span>&END EACH</span></p>
<p style="margin:0px;font-stretch:normal;line-height:normal;font-family:Menlo;color:rgb(0,0,0)"><span style="font-variant-ligatures:no-common-ligatures"><span>      </span>&END STRESS</span></p><div>under &MOTION and <span style="color:rgb(0,0,0);font-family:Menlo">STRESS_TENSOR NUMERICAL under &FORCE_EVAL. Am I missing something else here ?</span></div><div><span style="color:rgb(0,0,0);font-family:Menlo"><br></span></div><div><span style="color:rgb(0,0,0);font-family:Menlo">I thank you in advance for your help/suggestions.</span></div>-- <br><div dir="ltr" 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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