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 800 iterations and giving it this message:
"total cpu time spent up to now is 20409.6 secs
total energy = -64.27063591 Ry
Harris-Foulkes estimate = -62.93460760 Ry
estimated scf accuracy < 0.00003422 Ry
End of self-consistent calculation
convergence NOT achieved after 800 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='elec0.08',
lelfield=.true.,
nberrycyc=3
pseudo_dir ='/home/siham/Desktop/espresso-5.0.1-GPU/pseudo',
outdir='/home/siham/Desktop/espresso-5.0.1-GPU/tmp'
/
&system
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1,
ecutwfc = 20.0
/
&electrons
electron_maxstep=800,
diagonalization='david',
conv_thr = 1.0d-8,
mixing_beta = 0.5,
startingwfc='random',
efield_cart(1)=0.d0,efield_cart(2)=0.d0,efield_cart(3)=0.008d0
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS
Si -0.125 -0.125 -0.125
Si 0.375 0.375 -0.125
Si 0.375 -0.125 0.375
Si -0.125 0.375 0.375
Si 0.125 0.125 0.125
Si 0.625 0.625 0.125
Si 0.625 0.125 0.625
Si 0.125 0.625 0.625
K_POINTS {automatic}
3 3 7 0 0 0
Thanks in advance
_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
