[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 < 0.00003422 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





 

 



 







 







 





 
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141021/902e05a7/attachment.html>