<div dir="ltr"><div class="gmail_default" style="font-size:large">Dear Paolo,</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I think the issue is- we have to set up "ATOMIC_VELOCITIES" (not "IONIC_VELOCITIES" in cp.x manual) right after ATOMIC_POSITIONS which is according to the CPV_doc in GitLab. At least it solved my issue and MD ran smoothly. </div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">Best,</div><div class="gmail_default" style="font-size:large">Abhirup</div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr" style="margin:0px;padding:0px;border:0px none;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394">----------------------------------------------------------------------------------------------</font></span></span></div><div dir="ltr" style="margin:0px;padding:0px;border:0px none;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">Abhirup Patra</span></span><br><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span></font><div style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"></span><span>Department of Chemistry</span><br></font></div><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span></font><div style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline"><font face="arial, sans-serif" color="#0b5394"><span style="margin:0px;padding:0px;border:0px none;vertical-align:baseline;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;border-color:initial;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit"></span><span style="margin:0px;padding:0px;border:0px none;font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;vertical-align:baseline">University of Pennsylvania</span></font></div></div></div></div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 11, 2020 at 11:28 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">On Wed, Nov 11, 2020 at 5:01 PM Abhirup Patra <<a href="mailto:abhirupp@sas.upenn.edu" target="_blank">abhirupp@sas.upenn.edu</a>> wrote:</div><br><div>> Even with the underscore, the error remains the same</div><div><br></div><div class="gmail_quote"><div>Are you sure? This is the relevant piece of code. The error is issued in routine "errore":</div><div><br></div><div style="line-height:1.5">      SELECT CASE ( TRIM(ion_velocities) )<br>        CASE ('default')<br>          CONTINUE<br>        CASE ('change_step')<br>          dt_old_ = tolp<br>        CASE ('zero')<br>          tzerop_= .TRUE.<br>        CASE ('from_input')<br>          tv0rd_  = .TRUE.<br>          IF( .NOT. tavel  ) CALL errore(' iosys ', &<br>                               ' ION_VELOCITIES not present in stdin ', 1 )<br>        CASE ('random')<br>          tcap_ = .TRUE.<br>        CASE DEFAULT<br>          CALL errore(' control_flags ',' unknown ion_velocities '//TRIM(ion_velocities), 1 )<br>      END SELECT</div></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
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