Dear all,
I would like to learn how to set up calculations of field-effect configuration
in quantum espresso. I read the paper "T. Brumme, M. Calandra, F. Mauri; PRB
89, 245406 (2014)." and started with graphene as an example. The input file is
as follows. During the scf calculation, there are a lot of warnings like "
c_bands: 1 eigenvalues not converged". And the calculation could not get
converged after 800 iterations, could anyone help me with the input file?
Thanks in advance!
Best regards,
Bin
========================================================================
&CONTROL
calculation = 'scf'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
gate = .true.
dipfield = .true.
tefield = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 0.02
ecutrho = 500
ecutwfc = 45
ibrav = 0
nat = 2
ntyp = 1
occupations = 'smearing'
smearing = 'cold'
tot_charge = -0.2
zgate = 0.1
block = .true.
block_1 = 0.13
block_2 = 0.23
block_height = 2.5
edir = 3
emaxpos = 0.005
eopreg = 0.01
/
&ELECTRONS
conv_thr = 1.0000000000d-9
electron_maxstep = 800
mixing_beta = 0.4
mixing_mode = 'local-TF'
/
ATOMIC_SPECIES
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
C 0.0000000000 0.0000000000 0.3500000000
C 0.3333333000 0.6666667000 0.3500000000
K_POINTS automatic
65 65 1 0 0 0
CELL_PARAMETERS angstrom
2.4638000000 0.0000000000 0.0000000000
-1.2319000000 2.1336508000 0.0000000000
0.0000000000 0.0000000000 35.0000000000
======================================================================================
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