Silicene is a 2D material and you have vacuum between its periodic
repetitions.
Therefore the sawtooth potential (tefield=.true.) is also a viable
solution. Have you tried that?
HTH
GS
On 01/10/2015 06:41 PM, siham Sadki wrote:
Dear all,
I am wanting to get the Dos of silicene under the effect of an
external electric field. I have done the scf calculations without
electric field , then again did the scf calculation with an electric
field included in the z-direction (with value 0.008ua). But the
convergence is not achieved and it stopped after 100 iterations and
giving it this message:
"convergence NOT achieved after 100 iterations: stopping"
You will find below in file for the scf calculation when an
electric field is applied:
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='Si11ca00E0.008',
lelfield=.true.,
nberrycyc=3
gdir=3
pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo',
outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp'
/
&system
ibrav= 4,
celldm(1)=7.3103,
celldm(3)= 5,
nat= 2, ntyp= 1,
ecutwfc = 50.0,
ecutrho =370.0
nbnd = 12,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.2
efield_cart(1)=0.d0, efield_cart(2)=0.d0, efield_cart(3)=0.008d0
/
&ions
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (Angstrom)
Si 0.000000000 0.000000000 2.001457804
Si -0.000000019 2.233446401 2.447251213
K_POINTS {automatic}
10 10 1 1 1 1
Thanks in advance
------------------------------------------------------------------------
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