You are missing an underscore, it is "from_input"<br><br>Riccardo Bertossa<div class="quote" style="line-height: 1.5"><br><br>-------- Messaggio originale --------<br>Oggetto: [QE-users] Assign Initial velocity in CPMD<br>Da: Abhirup Patra <abhirupp@sas.upenn.edu><br>A: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>CC: <br><br><br type="attribution"><blockquote class="quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-size:large">Hello QE Users and Developers, <br clear="all"></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">I am trying to assign a non-zero velocity along Z axis of a molecule landing on a metallic surface. So, I followed the cp.x manual and according to the manual I set the  IONIC_VELOCITIES card right after ATOMIC_POSITIONS card in the following way-</div><div class="gmail_default" style="font-size:large"> /<br> &electrons<br>    electron_dynamics = 'cg'<br> !   electron_velocities = 'zero'<br>    emass=300.d0<br>    emass_cutoff = 2.5d0<br>    orthogonalization='ortho', ortho_eps=1d-8 , ortho_max = 400<br>/<br>&ions<br>    ion_dynamics = 'verlet'<br>    ion_positions = 'from_input'<br>    ion_velocities = 'from input'<br></div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">ATOMIC_SPECIES</div><div class="gmail_default" style="font-size:large">.....</div><div class="gmail_default" style="font-size:large"><br></div><div class="gmail_default" style="font-size:large">ATOMIC_POSITIONS {angstrom}<br></div><div class="gmail_default" style="font-size:large">.....................</div><div class="gmail_default" style="font-size:large">IONIC_VELOCITIES {bohr}</div><div class="gmail_default" style="font-size:large">ATOMTYPE1   0.0   0.0   0.001</div><div class="gmail_default" style="font-size:large">ATOMTYPE2   0.0   0.0   0.001</div><div class="gmail_default" style="font-size:large">ATOMTYPE3   0.0   0.0   0.0</div><div class="gmail_default" style="font-size:large">ATOMTYPE3   0.0   0.0   0.0<br></div><div class="gmail_default" style="font-size:large"><div class="gmail_default">ATOMTYPE3   0.0   0.0   0.0</div><div class="gmail_default">ATOMTYPE3   0.0   0.0   0.0</div><div class="gmail_default"><br></div><div class="gmail_default">However, I am getting the following error -</div><div class="gmail_default">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>    Error in routine  control_flags (1):<br>     unknown ion_velocities from input<br></div><div class="gmail_default"><br></div><div class="gmail_default">My question is what is the correct way to set initial atomic velocities? </div><div class="gmail_default"><br></div><div class="gmail_default">I appreciate any help or suggestion. </div><div class="gmail_default"><br></div><div class="gmail_default">Best,</div><div class="gmail_default">Abhirup</div></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><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 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><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><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">Postdoctoral Research Fellow</span><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></div></div>
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