[Pw_forum] Warning in the 'nscf' calculation

alan chen chenhanghuipwscf at gmail.com
Fri Nov 30 00:20:37 CET 2007


Dear PWSCF users,
      I have done a 'nscf' calculation to get the band structure. The number
of bands is 280 and the number of irreducible k points is 10. The input file
is attached below. In the output file I got some warning messages like:

     WARNING:     3 eigenvalues not converged
     WARNING:     3 eigenvalues not converged
     WARNING:   139 eigenvalues not converged
     WARNING:     2 eigenvalues not converged
     WARNING:   143 eigenvalues not converged
     WARNING:     3 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:   140 eigenvalues not converged
     WARNING:    13 eigenvalues not converged
     WARNING:     1 eigenvalues not converged

The band structure is finally calculated at the end of output file but shall
I believe in these E_{nk} values? How can I get rid of these warning
messages?
Thank you very much.

The input file is as follows:
&CONTROL
  calculation='nscf'
  wf_collect=.true.
  pseudo_dir = '../psp'
  outdir='.'
  wfcdir='/scratch'
  prefix='IF-relax'
  disk_io='low'
  verbosity='low'
  tprnfor = .true.
  tstress = .true.
  dt=80.D0
/
&SYSTEM
  ibrav=  6
  celldm(1) = 7.27
  celldm(3) = 17.0
  nat=  67
  ntyp= 5
  nbnd = 280
  ecutwfc = 30.0
  ecutrho = 180.0
  occupations='smearing'
  smearing='gauss'
  degauss=0.03
/
&ELECTRONS
  diagonalization='david'
  mixing_beta = 0.7D0
  diago_david_ndim = 4
  mixing_mode= 'local-TF'
  electron_maxstep = 300
  conv_thr = 1.D-8
/
ATOMIC_SPECIES
 La  138.91 057-La-ca-nsp-hanghui.uspp.format.UPF
 Al  26.98  013-Al-ca--hanghui.uspp.format.UPF
 Sr  87.62  038-Sr-ca-sp-vgrp.uspp.format.UPF
 Ti  47.90  022-Ti-ca-sp-vgrp.uspp.format.UPF
 O   16.00  008-O-ca--vgrp.uspp.format.UPF
ATOMIC_POSITIONS alat
Sr       0.000000000   0.000000000   0.0 0 0 0
O        0.500000000   0.500000000   0.0 0 0 0
Ti       0.500000000   0.500000000   0.5 0 0 0
O        0.500000000   0.000000000   0.5 0 0 0
O        0.000000000   0.500000000   0.5 0 0 0
Sr       0.000000000   0.000000000   1.0 0 0 0
O        0.500000000   0.500000000   1.0 0 0 0
Ti       0.500000000   0.500000000   1.5 0 0 0
O        0.500000000   0.000000000   1.5 0 0 0
O        0.000000000   0.500000000   1.5 0 0 0
Sr       0.000000000   0.000000000   2.004036406 1 1 1
O        0.500000000   0.500000000   2.007944928 1 1 1
Ti       0.500000000   0.500000000   2.508029381 1 1 1
O        0.500000000   0.000000000   2.513722783 1 1 1
O        0.000000000   0.500000000   2.513722783 1 1 1
Sr       0.000000000   0.000000000   3.011035804 1 1 1
O        0.500000000   0.500000000   3.017938555 1 1 1
Ti       0.500000000   0.500000000   3.515462896 1 1 1
O        0.500000000   0.000000000   3.523810273 1 1 1
O        0.000000000   0.500000000   3.523810273 1 1 1
......



K_POINTS {automatic}
6 6 1 0 0 0
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