[QE-users] Error with AUTOPILOT card and conjugate gradient electron_dynamics

[Riccardo Bertossa]

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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