Dear Riccardo,
Thank you for your help. I will definitely try that. Regards Nam ________________________________ From: users <[email protected]> on behalf of Riccardo Bertossa <[email protected]> Sent: Wednesday, October 24, 2018 7:33:05 AM To: [email protected] Subject: Re: [QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics Hi, I implemented it some months ago (see https://gitlab.com/QEF/q-e/blob/develop/CPV/src/cp_autopilot.f90 ) CG and autopilot works for sure with no parallelization options. remember to change also orthogonalization! best, Riccardo Bertossa On Tue, Oct 16, 2018 at 4:19 AM Nam Tran <vnt981 at uowmail.edu.au<https://lists.quantum-espresso.org/mailman/listinfo/users>> wrote: > I have found that electron_dynamics = 'cg' is not implemented in the code > (cp_autopilot.f90). Is there any special reason for this ?. > > ! 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 > > Thanks > > > ------------------------------ > *From:* users <users-bounces at > lists.quantum-espresso.org<https://lists.quantum-espresso.org/mailman/listinfo/users>> > on behalf of Nam > Tran <vnt981 at > uowmail.edu.au<https://lists.quantum-espresso.org/mailman/listinfo/users>> > *Sent:* Tuesday, October 16, 2018 1:07:11 PM > *To:* Quantum Espresso users Forum > *Subject:* [QE-users] Error with AUTOPILOT card and conjugate gradient > electron_dynamics > > > Dear QE users and experts, > > I want to use the conjugate gradient method to converge the wavefunction for > a couple of ionic steps in order to "cool down" the electrons in my CPMD > simulation. Therefore, I used the AUTOPILOT card to change the > electron_dynamics > on the fly of the calculation > e.g. > AUTOPILOT > on_step = 191 : electron_dynamics='cg' > ENDRULES > > However, I encountered an error which said "unknown electron_dynamics CG". > I have tested with other options e.i "damp" but found no problem. > > I appreciate any help and recommendations > > Best Regards > > Nam Tran > > > > INPUT FILE > > > &CONTROL > calculation='cp', > restart_mode = 'reset_counters', > iprint=1, > isave=10, > nstep =2000, > dt = 5.0, > ndr=91, > ndw=92, > outdir='/home/vnt/Work/Espresso/Diamond2/tmp/', > prefix='2DL', > pseudo_dir='/home/vnt/qe_pseudopotential' > / > > &SYSTEM > ibrav = 0, > nat = 130, > ntyp = 2, > ecutwfc=40.0, > ecutrho=320.0, > nr1b = 24 > nr2b = 24 > nr3b = 24 > / > > &ELECTRONS > conv_thr = 1.d-6, > electron_maxstep = 500, > electron_dynamics='verlet', > emass=400, emass_cutoff=3., > orthogonalization = 'ortho', > ortho_max = 500, > / > > &IONS > ion_dynamics='verlet', > ion_temperature='nose', > tempw=300, fnosep=30, > / > > AUTOPILOT > on_step = 191 : electron_dynamics='cg' > ENDRULES > > ATOMIC_SPECIES > C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF > O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF > > CELL_PARAMETERS angstrom > 10.057999610 0.0000000000 0.0000000000 > 0.0000000000 5.0289998055 0.0000000000 > 0.0000000000 0.0000000000 30.3360004425 > > ATOMIC_POSITIONS angstrom > C 1.25700 1.27200 0.17800 > C 3.77199 3.78601 0.17800 > C 1.25700 3.78601 0.17800 > ......................................................................... > > _______________________________________________ > users mailing list > users at > lists.quantum-espresso.org<https://lists.quantum-espresso.org/mailman/listinfo/users> > https://lists.quantum-espresso.org/mailman/listinfo/users
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