[Pw_forum] Error in 'nscf' calculation " from cdiaghg : diagonalization (ZHEGV*) failed"

[Kopinjol Baishya]

Hi, Everyone,

I get this error in my nscf calculation:

      from cdiaghg : error #        99
1069      diagonalization (ZHEGV*) failed .

I am basically running a TiO2 bulk calculation. The scf calculation runs
fine. But I get the above error in the nscf calculation. The only
difference in the nscf calculation is that I increase the number of bands
to 100.

Here is the input file for the scf calculation:

  &control
      prefix='Rutile',

pseudo_dir='/scratch/scratchdirs/kopinjol/Calculations/Projects/TiO2/TiO
 2/Rutile/Yambo',

outdir='/scratch/scratchdirs/kopinjol/Calculations/Projects/TiO2/TiO2/Ru
 tile/Yambo/SAVE',
   /
  &system
      ibrav=6, celldm(1)=8.674, celldm(3)=0.645,  nat=6, ntyp=2,
      ecutwfc = 50.0,
      occupations='fixed',
      nspin=1, nbnd=20,
      force_symmorphic=.true.,
      nosym=.false.,
   /
  &electrons
      diago_full_acc = .true.,
      diago_thr_init = 1.0d-6,
      diagonalization='cg',
   /
  ATOMIC_SPECIES
   Ti  47.867  Ti.UPF
   O   15.99   O.UPF
  ATOMIC_POSITIONS bohr
   Ti    0.00000000     0.00000000     0.00000000
   Ti    6.13831976     0.00000000     2.79501944
   O    -2.38657872     0.00000000     2.79501944
   O     2.38657872     0.00000000     2.79501944
   O     6.13831976    -2.38657872     0.00000000
   O     6.13831976     2.38657872     0.00000000

  K_POINTS automatic
   8 8 8 0 0 0



And here is the input file for the nscf calculation:


  &control
      calculation='nscf'
      prefix='Rutile',

pseudo_dir='/scratch/scratchdirs/kopinjol/Calculations/Projects/TiO2/TiO
 2/Rutile/Yambo',

outdir='/scratch/scratchdirs/kopinjol/Calculations/Projects/TiO2/TiO2/Ru
 tile/Yambo/SAVE',
      wf_collect=.true.,
      verbosity='high',
   /
  &system
      ibrav=6, celldm(1)=8.674, celldm(3)=0.645,  nat=6, ntyp=2,
      ecutwfc = 50.0,
      occupations='fixed',
      nspin=1, nbnd=100,
      force_symmorphic=.true.,
      nosym=.false.,
   /
  &electrons
      diago_full_acc = .true.,
      diago_thr_init = 1.0d-4,
      diagonalization='cg',
   /
  ATOMIC_SPECIES
   Ti  47.867  Ti.UPF
   O   15.99   O.UPF
  ATOMIC_POSITIONS bohr
   Ti    0.00000000     0.00000000     0.00000000
   Ti    6.13831976     0.00000000     2.79501944
   O    -2.38657872     0.00000000     2.79501944
   O     2.38657872     0.00000000     2.79501944
   O     6.13831976    -2.38657872     0.00000000
   O     6.13831976     2.38657872     0.00000000
  K_POINTS automatic
   8 8 8 0 0 0



I would really appreciate any help.

Thanks in advance,
Kopinjol Baishya
Graduate Student,
Materials Modelling Group,
Deptt. of Physics,
University of Illinois,
Chicago,
IL 60607
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