[Pw_forum] epsilon.x

[Axel Kohlmeyer]

On Tue, 22 Jul 2008, T t wrote:

TT> >  &energy_grid
TT> >     smeartype='gauss'
TT> >     smear=0.15d0
TT> >     wmax=30.0d0
TT> >     nw=1000
TT> >     shift=0.0d0
TT> >  /
TT> > EOF
TT> > mpirun.lsf ${SRCDIR}/epsilon.x -input  ${DIR_WORK}/si_eps.in>> ${DIR_WORK}/${OUT}
TT> > "
TT> > I point out that the scf calculation ends well with all the scf outputs in the working directory whereas the eps calculation gives the following error message:
TT> > "
TT> > Cannot match namelist object name smear
TT> > namelist read: missplaced = sign
TT> > Cannot match namelist object name .15d0

...and this error does not worry you???

TT> > Cannot match namelist object name smear
TT> > namelist read: missplaced = sign
TT> > Cannot match namelist object name .15d0
TT> > 
TT> > ########################################################################################################################
TT> > # FROM IOTK LIBRARY, VERSION 1.1.0development
TT> > # UNRECOVERABLE ERROR (ierr=1)
TT> > # ERROR IN: iotk_scan_end (iotk_scan.spp:211)
TT> > # CVS Revision: 1.7
TT> > # foundl
TT> > # ERROR IN: iotk_close_read (iotk_files.spp:589)
TT> > # CVS Revision: 1.3
TT> > ########################################################################################################################

this looks like you are not using version 3.2
but a recent version (4.0.1?). maybe your epsilon.x
does not match the rest of the package?

from looking at the sources (epsilon.f90), the name of the 
parameter 'smear' has been changed to 'intersmear' (and
intrasmear was added), which would explain the mismatch
in the namelist parsing.

cheers,
   axel.

p.s.: signing e-mails with your full name and affiliation 
would be much appreciated. thanks.


TT> > "
TT> > Thanks again
TT> > Thierry 
TT> > 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.