[CPMD-list] The input files error?
=?gb2312?q?yong=20pei?=
ypnju at yahoo.com.cn
Sat Jul 6 11:27:31 CEST 2002
Dear sir,
I have compile CPMD in our SGI-ORIGIN successfully.
But when I try to run a example with "cpmd.x input.in
> file.out ".The result have some errors in it .The
error information is as follows
"GENERATE ATOMIC BASIS SET
READ_BASIS : ERROR IN READING INPUT FILE
PROGRAM STOPS IN SUBROUTINE READ_BASIS|"
The input file I use is writen as
"
&CPMD
OPTIMIZE WAVEFUNCTION
&END
&SYSTEM
SYMMETRY
1
CELL
10.2612 1.0 1.0 0.0 0.0 0.0
CUTOFF
13.
&END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER
LMAX=P
8
.00000 .00000 .00000 1
.00000 5.13000 5.13000 1
5.13000 .00000 5.13000 1
5.13000 5.13000 .00000 1
2.56500 2.56500 2.56500 1
2.56500 7.69500 7.69500 1
7.69500 2.56500 7.69500 1
7.69500 7.69500 2.56500 1
&END
etc. "
And I have copied the file SI_SGS from :\PPLIBNEW
to the :\SOURCE .
Are there any errors in my input files or other
reasons ? Can you help me!
Best regards,
Shiling Yuan
P.R.China
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