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

[Veronika Brazdova]

Hi,

You have a typo there. It should be 15.0, not 15.O in the line
following 'CELL'.

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
>  ANGSTROM
> &END
>  
> &ATOMS
>  
> *C_MT_BLYP.psp KLEINMAN-BYLANDER
>    LMAX=P
>    32
>   5.52377408   -2.40999886    1.25300081
>   6.94406407   -2.41000458    1.25300034
>   5.52377408    0.05000214    1.25300034
>   6.94406407    0.04999641    1.25300034
>   5.52377408    2.51000313    1.25300034
>   6.94406407    2.50999741    1.25300034
>   5.52377408    4.97000031    1.25300034
>   6.94406407    4.96999458    1.25300034
>   7.65419667   -3.63999840    1.25300034
>   7.65419667   -1.17999836    1.25300034
>   7.65419667    1.28000168    1.25300034
>   7.65419667    3.74000076    1.25300034
>   0.55324814    1.27999367    1.25299891
>   0.55324814    3.73999371    1.25299891
>   0.55324814    6.19999517    1.25299843
>   0.55324814    8.65999259    1.25299843
>   1.26337883    0.04999985    1.25299891
>   2.68367073    0.04999317    1.25299891
>   1.26337883    2.51000036    1.25299891
>   2.68367073    2.50999369    1.25299843
>   1.26337883    4.97000088    1.25299843
>   2.68367073    4.96999468    1.25299843
>   1.26337883    7.42999901    1.25299843
>   2.68367073    7.42999233    1.25299843
>   3.39380333   -1.18000160    1.25299891
>   4.81409142   -1.18000542    1.25299843
>   3.39380333    1.27999939    1.25299843
>   4.81409142    1.27999462    1.25299843
>   3.39380333    3.73999990    1.25299843
>   4.81409142    3.73999561    1.25299843
>   3.39380333    6.19999803    1.25299843
>   4.81409142    6.19999327    1.25299843
>  
> *Pt_MT_BLYP.psp KLEINMAN-BYLANDER
>    LMAX=D
>    4
>   5.30874010    1.63455694    3.65169479
>   2.53639133    1.54470911    3.58457327
>   3.84197666    3.98827776    3.73594982
>   3.84459192    2.27635619    5.91948213
>  
> CONSTRAINTS
> FIX ATOMS
> 1  2  3  4  5  6  7  8  9  10
> 11 12 13 14 15 16 17 18 19 20
> 21 22 23 24 25 26 27 28 29 30
> 31 32
> END CONSTRAINTS
>  
> &END
> 
> 

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