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<p style="margin-top:0;margin-bottom:0">Dear Riccardo,</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Thank you for your help.</p>
<p style="margin-top:0;margin-bottom:0">I will definitely try that.</p>
<p style="margin-top:0;margin-bottom:0"><br>
</p>
<p style="margin-top:0;margin-bottom:0">Regards</p>
<p style="margin-top:0;margin-bottom:0">Nam</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Riccardo Bertossa <rbertoss@sissa.it><br>
<b>Sent:</b> Wednesday, October 24, 2018 7:33:05 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics</font>
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<p>Hi,</p>
<p>I implemented it some months ago (see <a class="x_moz-txt-link-freetext" href="https://gitlab.com/QEF/q-e/blob/develop/CPV/src/cp_autopilot.f90">
https://gitlab.com/QEF/q-e/blob/develop/CPV/src/cp_autopilot.f90</a> )</p>
<p>CG and autopilot works for sure with no parallelization options.<br>
</p>
<p>remember to change also orthogonalization!</p>
<p><br>
</p>
<p>best,</p>
<p>Riccardo Bertossa</p>
<p><br>
</p>
<pre>On Tue, Oct 16, 2018 at 4:19 AM Nam Tran <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">vnt981 at uowmail.edu.au</a>> wrote:
><i> I have found that electron_dynamics = 'cg' is not implemented in the code
</i>><i> (cp_autopilot.f90). Is there any special reason for this ?.
</i>><i>
</i>><i> ! ELECTRON_DYNAMICS
</i>><i> ! electron_dynamics = 'sd' | 'verlet' | 'damp' | 'none'
</i>><i> if (event_electron_dynamics(event_index)) then
</i>><i> electron_dynamics= rule_electron_dynamics(event_index)
</i>><i> frice = 0.d0
</i>><i> select case ( electron_dynamics )
</i>><i> case ('SD')
</i>><i> tsde = .true.
</i>><i> case ('VERLET')
</i>><i> tsde = .false.
</i>><i> case ('DAMP')
</i>><i> tsde = .false.
</i>><i> frice = electron_damping
</i>><i> case ('NONE')
</i>><i> tsde = .false.
</i>><i> case default
</i>><i> call auto_error(' autopilot ',' unknown electron_dynamics '//trim(electron_dynamics) )
</i>><i> end select
</i>><i> IF ( ionode ) write(*,'(4X,A,2X,A10)') 'Rule event: electron_dynamics', electron_dynamics
</i>><i> endif
</i>><i>
</i>><i> Thanks
</i>><i>
</i>><i>
</i>><i> ------------------------------
</i>><i> *From:* users <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">users-bounces at lists.quantum-espresso.org</a>> on behalf of Nam
</i>><i> Tran <<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">vnt981 at uowmail.edu.au</a>>
</i>><i> *Sent:* Tuesday, October 16, 2018 1:07:11 PM
</i>><i> *To:* Quantum Espresso users Forum
</i>><i> *Subject:* [QE-users] Error with AUTOPILOT card and conjugate gradient
</i>><i> electron_dynamics
</i>><i>
</i>><i>
</i>><i> Dear QE users and experts,
</i>><i>
</i>><i> I want to use the conjugate gradient method to converge the wavefunction for
</i>><i> a couple of ionic steps in order to "cool down" the electrons in my CPMD
</i>><i> simulation. Therefore, I used the AUTOPILOT card to change the electron_dynamics
</i>><i> on the fly of the calculation
</i>><i> e.g.
</i>><i> AUTOPILOT
</i>><i> on_step = 191 : electron_dynamics='cg'
</i>><i> ENDRULES
</i>><i>
</i>><i> However, I encountered an error which said "unknown electron_dynamics CG".
</i>><i> I have tested with other options e.i "damp" but found no problem.
</i>><i>
</i>><i> I appreciate any help and recommendations
</i>><i>
</i>><i> Best Regards
</i>><i>
</i>><i> Nam Tran
</i>><i>
</i>><i>
</i>><i>
</i>><i> INPUT FILE
</i>><i>
</i>><i>
</i>><i> &CONTROL
</i>><i> calculation='cp',
</i>><i> restart_mode = 'reset_counters',
</i>><i> iprint=1,
</i>><i> isave=10,
</i>><i> nstep =2000,
</i>><i> dt = 5.0,
</i>><i> ndr=91,
</i>><i> ndw=92,
</i>><i> outdir='/home/vnt/Work/Espresso/Diamond2/tmp/',
</i>><i> prefix='2DL',
</i>><i> pseudo_dir='/home/vnt/qe_pseudopotential'
</i>><i> /
</i>><i>
</i>><i> &SYSTEM
</i>><i> ibrav = 0,
</i>><i> nat = 130,
</i>><i> ntyp = 2,
</i>><i> ecutwfc=40.0,
</i>><i> ecutrho=320.0,
</i>><i> nr1b = 24
</i>><i> nr2b = 24
</i>><i> nr3b = 24
</i>><i> /
</i>><i>
</i>><i> &ELECTRONS
</i>><i> conv_thr = 1.d-6,
</i>><i> electron_maxstep = 500,
</i>><i> electron_dynamics='verlet',
</i>><i> emass=400, emass_cutoff=3.,
</i>><i> orthogonalization = 'ortho',
</i>><i> ortho_max = 500,
</i>><i> /
</i>><i>
</i>><i> &IONS
</i>><i> ion_dynamics='verlet',
</i>><i> ion_temperature='nose',
</i>><i> tempw=300, fnosep=30,
</i>><i> /
</i>><i>
</i>><i> AUTOPILOT
</i>><i> on_step = 191 : electron_dynamics='cg'
</i>><i> ENDRULES
</i>><i>
</i>><i> ATOMIC_SPECIES
</i>><i> C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
</i>><i> O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF
</i>><i>
</i>><i> CELL_PARAMETERS angstrom
</i>><i> 10.057999610 0.0000000000 0.0000000000
</i>><i> 0.0000000000 5.0289998055 0.0000000000
</i>><i> 0.0000000000 0.0000000000 30.3360004425
</i>><i>
</i>><i> ATOMIC_POSITIONS angstrom
</i>><i> C 1.25700 1.27200 0.17800
</i>><i> C 3.77199 3.78601 0.17800
</i>><i> C 1.25700 3.78601 0.17800
</i>><i> .........................................................................
</i>><i>
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</i></pre>
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