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<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>
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<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>
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<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>
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<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>
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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;">
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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;">
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<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>
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<p style="margin-top:0;margin-bottom:0">Nam Tran</p>
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<p style="margin-top:0;margin-bottom:0">INPUT FILE</p>
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<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"> </span>1.25700<span style="white-space:pre">
</span>1.27200<span style="white-space:pre"> </span>0.17800</div>
<div>C<span style="white-space:pre"> </span>3.77199<span style="white-space:pre">
</span>3.78601<span style="white-space:pre"> </span>0.17800</div>
<div>C<span style="white-space:pre"> </span>1.25700<span style="white-space:pre">
</span>3.78601<span style="white-space:pre"> </span>0.17800</div>
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