[Pw_forum] diago_full_acc

[EG Kim]

Dear Forum Subscribers,

I am trying to calculate the DOS and band structure ('nscf' and 'bands') with
full accuracy for unoccupied states.  I tried "diago_full_acc" but the results
don't seem affected compared to those without the keyword.  A portion of my
input file is attached below (all calculations were done with v3.2.3).  Thanks
much for reading.

Regards,

EG Kim

###############################################################################
&control
  calculation = 'nscf'
  pseudo_dir = '....'
  prefix = '....'
/
&system
  ibrav = 8
  a = 7.9
  b = 28.0
  c = 6.8
  cosbc = 0.0
  cosac = 0.0
  cosab = 0.0
  nat = 140
  ntyp = 4
  ecutwfc = 25.0
  nbnd = 292
  occupations = 'tetrahedra'
/
&electrons
  conv_thr = 1.0D-6
  diago_full_acc = .true.
/
K_POINTS automatic
  6  2  8   0 0 0

ATOMIC_SPECIES
  C   12.0107   C.blyp-v.UPF
  S   32.0650   S.blyp-v.UPF
  O   15.9994   O.blyp-v.UPF
  H   1.00794   H.blyp-v.UPF

+ -
| E.-G. Kim, Ph.D.
| School of Chemistry and Biochemistry
| 901 Atlantic Drive NW
| Georgia Institute of Technology
| Atlanta, GA 30332-0001
| U.S.A.
+ -