[Pw_forum] c_bands : eigenvalues not converged

[Elie Moujaes]

Dear All,
 
I am still running a band structure calculation on a 72 Carbon atom system but it is taking a bit too long and till now the results are:
 
negative rho (up, down) = 0.0406, 0
 
Band Structure Calculation:
 
Davidson Diagonalization with overlap
 
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalue not converged
 
and is still running for like 6 days. The system is very similar to graphene and its DOS should be similar. I gathered that there might be something wrong with my input..Please can anyone help me on that? The input is:
 
 
control
    prefix='GBdensity',
    calculation='bands',
    restart_mode='from_scratch',
    pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',
    outdir='/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo',
          
 /
 &system    
    ibrav= 0, celldm(1) =1.889725989, nat=72, ntyp= 1, ecutwfc =32.0, ecutrho = 160.D0, nosym=.true.,occupations='smearing', smearing='mp', degauss=0.01
/
 &electrons
    conv_thr=1.D-4,     
    mixing_beta=0.1D0,
    
 /
  
CELL_PARAMETERS (alat)
  29.416600000   0.000000000   0.000000000
   0.000000000   6.609900000   0.000000000
   0.000000000   0.000000000  33.000000000
 
     
ATOMIC_SPECIES
 C  12.0107  C.pz-rrjus.UPF
  
ATOMIC_POSITIONS (angstrom)
C     -17.267939   -5.262892   -0.000002  
C     -17.658134   -3.893047   -0.000002  
C     -16.648186   -2.892145    0.000000  
C     -16.979016   -1.481403   -0.000001  
C     -15.822497   -7.188651    0.000003  
C     -15.974769   -5.758011    0.000001
C     -14.931838   -4.783788   -0.000002
C     -15.260133   -3.372206   -0.000003
C     -14.164353   -2.443247   -0.000001
C     -14.448789   -1.038033    0.000001
C     -13.357280   -6.694629   -0.000003
C     -13.589274   -5.266428   -0.000006
C     -12.507820   -4.324210   -0.000003
C     -12.797007   -2.912572   -0.000003
C     -11.713425   -1.967554    0.000002
C     -11.996028   -0.554049    0.000001
C     -10.908497   -6.218111   -0.000001
C     -11.153648   -4.798395    0.000000
C     -10.348701   -2.439065    0.000002
C     -10.066097   -3.852576   -0.000001
C      -9.265132   -1.494029   -0.000001
C      -9.554319   -0.082394    0.000000
C      -8.472857   -5.750083   -0.000002
C      -8.704854   -4.321888    0.000001
C      -7.613348   -3.368592    0.000001
C      -7.897799   -1.963373   -0.000003
C      -6.802030   -1.034415    0.000000
C      -7.130288    0.377174   -0.000002
C      -6.239632   -3.827864   -0.000001
C      -6.087349   -5.258489    0.000002
C      -5.083140   -2.925203    0.000000
C      -5.413953   -1.514463    0.000000
C      -4.403993   -0.513566    0.000002
C      -4.794134    0.856288    0.000002
C      -3.676893   -4.887701   -0.000001
C      -3.676919   -3.479951   -0.000003
C      -2.270708   -2.925222   -0.000002
C      -2.949816   -0.513582   -0.000002
C      -1.939871   -1.514481    0.000001
....
.....
..... 
K_POINTS crystal_b
   5
   0.00000 0.00000 0.00000  12
   0.00000 0.50000 0.00000  12
   0.50000 0.02160 0.00000  12
   0.38540 0.50000 0.00000  12
   0.00000 0.00000 0.00000  12
 
 
Regards
 
Elie Moujaes
University of Nottingham
Nottingham
NG7 2RD
UK
 
 

  		 	   		  
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