[Pw_forum] c_bands: eigenvalues not converged ina bilayer graphene calculations with an electric field

[Elie Moujaes]

I am trying to obtain the DOS (electronic) for a bilayer graphene when a homogeneous electric field is applied but the scf convergence is not being achieved and a lot of messages "c_bands: eigenvalues not converged" are displayed. I checked my input..I cannot see anything wrong..My conv_thresh is small enough..I will display my input and the output will be attached (i stopped the compilation at some point):

 

thanks

 

Elie Moujaes

University of Nottingham

NG7 2RD 

UK

 

The scf input is:

 

  &control
    prefix='bi graphene',
    calculation='scf',
    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 = 60.D0, nosym=.true.,occupations='smearing', smearing='XYZ', degauss=0.01
/
 &electrons
    conv_thr=1.D-8,     
    mixing_beta=0.1D0,
    mixing_mode='local-TF'
    efield_cart(1) = 0.0,
    efield_cart(2) = 0.0,
    efield_cart(3) = 0.00275021,
 /
ATOMIC_SPECIES
 C  12.00000  C.pz-rrkjus.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
   20 20 1  0 0 0  
 
Many thanks again..

 

 
 		 	   		  
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