<div dir="ltr"><div>I think that the autopilot feature predates the 'cg' electron minimization</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Oct 16, 2018 at 4:19 AM Nam Tran <<a href="mailto:vnt981@uowmail.edu.au">vnt981@uowmail.edu.au</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p style="margin-top:0;margin-bottom:0">I have found that electron_dynamics = 'cg' is not implemented in the code (cp_autopilot.f90). Is there any special reason for this ?.</p>
<p style="margin-top:0;margin-bottom:0"></p>
<pre class="m_4722693021411475549western">! ELECTRON_DYNAMICS
! electron_dynamics = 'sd' | 'verlet' | 'damp' | 'none'
if (event_electron_dynamics(event_index)) then
electron_dynamics= rule_electron_dynamics(event_index)
frice = 0.d0
select case ( electron_dynamics )
case ('SD')
tsde = .true.
case ('VERLET')
tsde = .false.
case ('DAMP')
tsde = .false.
frice = electron_damping
case ('NONE')
tsde = .false.
case default
call auto_error(' autopilot ',' unknown electron_dynamics '//trim(electron_dynamics) )
end select
IF ( ionode ) write(*,'(4X,A,2X,A10)') 'Rule event: electron_dynamics', electron_dynamics
endif</pre>
<p></p>
<p style="margin-top:0;margin-bottom:0">Thanks</p>
<p style="margin-top:0;margin-bottom:0"><br>
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<div id="m_4722693021411475549divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Nam Tran <<a href="mailto:vnt981@uowmail.edu.au" target="_blank">vnt981@uowmail.edu.au</a>><br>
<b>Sent:</b> Tuesday, October 16, 2018 1:07:11 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics</font>
<div> </div>
</div>
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<p style="margin-top:0;margin-bottom:0"></p>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">Dear QE users and experts,</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">I want to use the <span>conjugate gradient method to converge the wavefunction </span><span>for
a couple of ionic steps in order to "cool down" the electrons in my CPMD simulation. </span></span></font></span></font><span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont">Therefore, I used the AUTOPILOT card to change the </span><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"> electron_dynamics
on the fly of the calculation</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">e.g.</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols">
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">
AUTOPILOT</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">
on_step = 191 : electron_dynamics='cg'</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">
ENDRULES</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">
However, I encountered an error which said "<span>unknown electron_dynamics CG</span>". I have tested with other options e.i "damp" but found no problem. </div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;font-size:16px">
<br>
</div>
</span></div>
<p></p>
<p style="margin-top:0;margin-bottom:0"></p>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">I appreciate any help and recommendations</span></font><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif;font-size:16px;margin-top:0px;margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">Best Regards</span></font></span></font></div>
<p></p>
<p style="margin-top:0;margin-bottom:0">Nam Tran</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">INPUT FILE</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0"></p>
<div>&CONTROL</div>
<div> calculation='cp',</div>
<div> restart_mode = 'reset_counters',</div>
<div> iprint=1, </div>
<div> isave=10,</div>
<div> nstep =2000,</div>
<div> dt = 5.0,</div>
<div> ndr=91,</div>
<div> ndw=92,</div>
<div> outdir='/home/vnt/Work/Espresso/Diamond2/tmp/',</div>
<div> prefix='2DL',</div>
<div> pseudo_dir='/home/vnt/qe_pseudopotential'</div>
<div>/</div>
<div><br>
</div>
<div>&SYSTEM</div>
<div> ibrav = 0,</div>
<div> nat = 130,</div>
<div> ntyp = 2,</div>
<div> ecutwfc=40.0,</div>
<div> ecutrho=320.0,</div>
<div> nr1b = 24</div>
<div> nr2b = 24</div>
<div> nr3b = 24</div>
<div>/</div>
<div><br>
</div>
<div>&ELECTRONS</div>
<div> conv_thr = 1.d-6,</div>
<div> electron_maxstep = 500,</div>
<div> electron_dynamics='verlet',</div>
<div> emass=400, emass_cutoff=3.,</div>
<div> orthogonalization = 'ortho',</div>
<div> ortho_max = 500,</div>
<div>/</div>
<div><br>
</div>
<div>&IONS</div>
<div> ion_dynamics='verlet',</div>
<div> ion_temperature='nose',</div>
<div> tempw=300, fnosep=30,</div>
<div>/</div>
<div><br>
</div>
<div>AUTOPILOT</div>
<div> on_step = 191 : electron_dynamics='cg'</div>
<div>ENDRULES</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div>C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div>O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF</div>
<div><br>
</div>
<div>CELL_PARAMETERS angstrom</div>
<div>10.057999610 0.0000000000 0.0000000000</div>
<div>0.0000000000 5.0289998055 0.0000000000</div>
<div>0.0000000000 0.0000000000 30.3360004425</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>C<span style="white-space:pre-wrap"> </span>1.25700<span style="white-space:pre-wrap">
</span>1.27200<span style="white-space:pre-wrap"> </span>0.17800</div>
<div>C<span style="white-space:pre-wrap"> </span>3.77199<span style="white-space:pre-wrap">
</span>3.78601<span style="white-space:pre-wrap"> </span>0.17800</div>
<div>C<span style="white-space:pre-wrap"> </span>1.25700<span style="white-space:pre-wrap">
</span>3.78601<span style="white-space:pre-wrap"> </span>0.17800</div>
.........................................................................
<p></p>
</div>
</div>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><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>