[Pw_forum] Electric field in silicene

[siham Sadki]

 

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:
 
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'
   /
 
ibrav= 4,
celldm(1)=7.3103,
celldm(3)= 5,
nat= 2, ntyp= 1,
ecutwfc = 50.0,
ecutrho =370.0
nbnd = 12,
  /
 
   conv_thr =  1.0d-8
   mixing_beta = 0.2
   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 (Angstrom)
 Si   0.0   0.0 2.001457804
 Si   -0.00019   2.233446401   2.447251213
K_POINTS {automatic}
10 10 1 1 1 1
Thanks in advance





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[Pw_forum] Electric field in silicene

[siham Sadki]

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 < 0.3422 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:
 
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' 
/ 
 
ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1, 
ecutwfc = 20.0 
/ 
 
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





 

 



 







 







 





 
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