[Pw_forum] lsign = .true.

[EG Kim]

Dear Andrea,

Thank you very much for the reply.  I'll try it with the CVS version before
bothering you with the input file.

Best regards,

EG

>
> Message: 1
> Date: Thu, 27 Mar 2008 18:07:53 +0100
> From: Dal Corso Andrea <dalcorso at sissa.it>
> Subject: Re: [Pw_forum] lsign = .true.
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <1206637673.3250.68.camel at dhpc-5-11.sissa.it>
> Content-Type: text/plain
>
> Thank you for reporting this. I have actually found a problem that might
> appear in some cases in a parallel machine when lsign=.true.. This
> problem is now corrected in the cvs version. From the partial input you
> provided it is not possible to understand if this problem actually
> occurs in your case. Please provide a 'complete' input or a simpler but
> 'complete' input that shows the problem (... or try with the cvs version
> yourself).
>
> Hope this helps,
>
> Andrea
>
>
> On Wed, 2008-03-26 at 14:31 -0400, EG Kim wrote:
> > 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'
> > /
> >
> >
>
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--
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| 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.
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| +1.215.327.7315
| egk at gatech.edu
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