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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