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

GU ZHIHUI zhihui.gu at chemail.tamu.edu
Sun Jul 16 23:02:15 CEST 2006


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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