[Pw_forum] Bilayer graphene with electric field applied (revisited)

[Elie Moujaes]

Dear all, 
 
I am still having problems with the convergence concerning a system of bilayer graphene under the effect of an electric field. The band structure graph is very jiggy. Below you will find the calculation= `bands` input and part of this output will also be shown. Please can anyone advise me on that. Thanks very much. I used all types of pseudopotentials with the correct ecutrho and ecutwfc.
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK
 
INPUT:
 

    &control
    prefix='bi elgraphene',
    calculation='bands',
    restart_mode='from_scratch',
    lelfield = .true.,
    pseudo_dir = '/espresso-4.2/pseudo/',
    outdir='/tmp/results_MOUJAES/'
 /
  &system    
    ibrav=  4, celldm(1) =4.608737, celldm(3)=5.330410, nat=4, ntyp= 1,
    ecutwfc = 37.D0,ecutrho = 147.D0, occupations='smearing',london =.true., smearing='methfessel-paxton', degauss=0.01
/
 &electrons
    conv_thr=1.D-5,     
    mixing_beta=0.3D0,
    mixing_mode='local-TF'
    efield_cart(1) = 0.0,
    efield_cart(2) = 0.0,
    efield_cart(3) = 0.001,
    startingwfc = 'random'
 
 /
ATOMIC_SPECIES
 C  12.0107  C.lda-paw_kj.UPF
ATOMIC_POSITIONS crystal
 C 0.000000  0.000000  0.000000  
 C 0.000000  0.000000  0.257692 
 C 0.333333  -0.33333  0.000000  
 C -0.333333  0.33333  0.257692  
 
K_POINTS automatic
   130 130 1  0 0 0   
PART OF THE OUTPUT:
 

     The potential is recalculated from file :
     /tmp/results_MOUJAES/bi elgraphene.save/charge-density.dat


     negative rho (up, down):  0.637E-05 0.000E+00
     Starting wfc are random

     total cpu time spent up to now is   1233.06 secs

     per-process dynamical memory:    17.2 Mb

     Band Structure Calculation
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
...... 		 	   		  
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