[CPMD-list] POGRAM STOPS IN SUBROUTINE SYSIN| FATAL INPUT ERROR [PROC= 0]

[Axel Kohlmeyer]

On 7/17/06, Veronika Brazdova <vb at chemie.hu-berlin.de> wrote:
> Hi,
>
> You have a typo there. It should be 15.0, not 15.O in the line
> following 'CELL'.

good spotting!

one more remark to avoid the next question.
you have set symmetry (ibrav) to 1 (primitive cubic),
but the supercell in your input is orthorhombic (ibrav=8).

ciao,
   axel.

>
> BTW, the error message essentially tells you that the problem is
> in the line folowing the last two lines that CPMD was able to
> read from your input file, in this case these lines are
>       1
>     CELL
>
>
> Veronika
>
> On Sun, Jul 16, 2006 at 04:02:15PM -0500, GU ZHIHUI wrote:
> > Dear all,
> >
> > when I do the single point calculation, the error information of
> >
> >   SYSIN: ERROR IN READING INPUT FILE
> >   THE LAST TWO LINES READ WERE
> >      1
> >    CELL
> >
> >  "POGRAM STOPS IN SUBROUTINE SYSIN| FATAL INPUT ERROR [PROC=   0]" came out.
> >
> >
> > Could you anyone tell me what the problem is? how to solve it?
> >
> > the following is the input
> >
> > &INFO
> > C32-pT4 WAVEFUNCTION OPTIMIZATION
> > &END
> >
> > &CPMD
> >   OPTIMIZE WAVEFUNCTION
> >   CONVERGENCE ORBITALS
> >    1.0d-5
> >   ODIIS
> >    5
> >   MAXSTEP
> >    20000
> >
> > &END
> >
> > &DFT
> >   FUNCTIONAL BLYP
> > GC-CUTOFF
> > 1.0D-8
> > &END
> >
> > &SYSTEM
> > SYMMETRY
> >   1
> >   CELL ABSOLUTE DEGREE
> >    8.5209  8.5209  15.O 90.0  90.0  120.0
> >
> >   CUTOFF
> >    90.0
> >  CHARGE
> >    0
>


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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