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

[Nam Tran]

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> on behalf of Nam Tran <vnt981 at 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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