<div dir="ltr">Hello Marcella,<br><div><br></div><div>Thanks a lot for the reply.</div><div><br></div><div>Yes, I have the EVAL_ENERGY_FORCES under REFTRAJ switched on. I have attached the input file for your reference. Also, I find that it writes out only 0s in the output force file as well.</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 12 Jan 2023 at 11:33, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</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">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 <a href="mailto:rajors...@gmail.com" target="_blank">rajors...@gmail.com</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"><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"><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> </blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/eb966476-e9da-4ce7-8abe-0b87c93a4631n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/eb966476-e9da-4ce7-8abe-0b87c93a4631n%40googlegroups.com</a>.<br> </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> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACTJSRc42eZUvWvW4g6Jr5SHRjWT-bkyh30ZL8SyD6eotqJh2w%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACTJSRc42eZUvWvW4g6Jr5SHRjWT-bkyh30ZL8SyD6eotqJh2w%40mail.gmail.com</a>.<br />