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

[Keta Jones]

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