[Pw_forum] lsign = .true.

[EG Kim]

Dear Colleagues,

I am trying to get the wavefunction pattern, sign(psi)|psi|^2, of a band at the
Gamma-point, using v3.2.3.  pp.x runs fine without 'lsign = .true.', but with
'lsign' on, the program stops with the following message in the CRASH file:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    task #        33
     from local_dos : error #         1
     zero wavefunction

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

In the preceding pw.x (bands) run with 'wf_collect = .true.', I did calculate at
the G-point (I checked the '[].save/K00001' directory to confirm that 'evc.dat'
exists).  (See attached input files.)  I also tried to run pp.x in the presence
of temporary *.wfc files (and by defining 'outdir' explicitly), but none of them
worked.  May I kindly ask for help?

Regards,

EG Kim

'bands' run input -------------------------------------------------------------

&control
  calculation = 'bands'
  pseudo_dir = '.......'
  prefix = 'test'
  wf_collect = .true.
/
&system
  ibrav = 14
  a = 11.15402
  b = 16.56278
  c = 3.90742
  cosbc = 0.0
  cosac = -0.0728848422
  cosab = 0.0
  nat = 48
  ntyp = 2
  ecutwfc = 25.0
  ecutrho = 200.0
  nbnd = 146
/
&electrons
  conv_thr = 1.0D-8
  diago_full_acc = .true.
/
K_POINTS
  1
   0.0000000   0.0000000   0.0000000   1

ATOMIC_SPECIES

pp run input ------------------------------------------------------------------

&inputpp
  plot_num = 7
  kpoint = 1
  kband = 112
  lsign = .true.
  prefix = 'test'
  filplot = 'test.mo'
/
&plot
  iflag = 3
  output_format = 6
  fileout = 'test.cube'
/

-------------------------------------------------------------------------------
--
+ -
| 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.
+ -
| +1.215.327.7315
| egk at gatech.edu
+ -