[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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