[CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND

[Keta Jones]

Dear Prof Hutter,
If the file format and version is my difficulty, then
I also used thr formatted version of PP.still it is
not working.Formatted file I can read.

regards,

--- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> Hi
> 
> have you installed Version 3.5.3 from www.cpmd.org?
> 
> On Wed, 2 Oct 2002, Keta Jones wrote:
> 
> >
> > Dear Prof Hutter,
> > Thanks a lot for your quick reply.Though
> Vanderbilt
> > produces Binary ouput I have converted it to human
> > visible formatted file.I can read that file.Thats
> why
> > I have not used "NEWF BINARY".Still respecting
> your
> > advice I tryied it.But after trying I got the
> > following message.
> >
> > PGFIO-F-217/unformatted read/unit=22/attempt to
> read
> > past end of file.
> > File name =/home/keta/cpmd/PP/O-ca--bm   
> unformatted,
> > sequential access   record = 2
> > In source file readvan.f, at line number 384
> > [1]+  Exit 1                  ./h2o-vdw
> >
> > Would you please try to rectify this problem ?
> >
> > Keta
> >
> > --- Juerg Hutter <hutter at pci.unizh.ch> wrote:
> > > Hi Keta
> > >
> > > your problem is that in the PP specification you
> > > need the
> > > additional keywords "NEWF BINARY"
> > > >
> > > > &ATOMS
> > > > *O-ca--bm
> > > >    LMAX=P
> > > >    1
> > > >    11.811 10.000 10.000   O
> > >
> > > Correct is
> > >
> > > *O-ca--bm NEWF BINARY
> > >   LMAX=P
> > >   1
> > > ....
> > >
> > > Juerg
> > >
> > >
> >
> >
> > =====
> > Keta
> >
>
*********************************************************************************************************************
> >
> > __________________________________________________
> > Do you Yahoo!?
> > New DSL Internet Access from SBC & Yahoo!
> > http://sbc.yahoo.com
> >
> 


=====
Keta
**************************************************************************************

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