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-boun...@lists.quantum-espresso.org> on behalf of Nam Tran <vnt...@uowmail.edu.au> 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 .........................................................................
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