[Pw_forum] c_bands: 4 eigenvalues not converged

[Masoud Nahali]

Dear PWscf Users


I get the below lines in the first iterations but after the iteration  #  4
or 5 disappears and again in the next steps the story repeats.

 Davidson diagonalization with overlap
c_bands:  1 eigenvalues not converged
c_bands:  4 eigenvalues not converged

As proposed in the manual and forum I tried to ran the Job without
considering symmetry and the number of such lines reduced but did not
disappear completely and
the vc-relax calculation in such way is too time consuming and not completed
yet.
My system is a 3 layers graphite with palladium impurity. I do not know that
I must be worry of encountering such lines or not? Also, May you please say
me the "c_band" is related to my Carbon atoms or not? I appreciate your
help.


 &CONTROL
  calculation  = "vc-relax",
  etot_conv_thr= 1.0D-4,
  forc_conv_thr= 1.0D-3,
       /
&SYSTEM
  ibrav     = 4,
  a         = 4.9178,
  b         = 4.9178,
  c         = 22.8224,
  cosab     = -0.5,
  cosac     = 1.0,
  cosbc     = 1.0,
  nat       = 25,
  ntyp      = 2,
  ecutwfc   = 40.D0,
  ecutrho   = 480.D0,
  occupations = 'smearing'
  smearing ='mp',
  degauss = 0.03,
  nspin = 2,
  starting_magnetization(1)= 0.01,
  starting_magnetization(2)= 0.5,
  london=.true.,
  /
&ELECTRONS
  conv_thr    = 1.D-6,
  mixing_beta = 0.7D0,
  diagonalization = "david",
/
&IONS
 ion_dynamics="bfgs"
/
&CELL
cell_dynamics = 'bfgs',
press = 0.0,
/

Many Thanks
Masoud Nahali
SUT
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