[adf-list]简单的几何优化中的错误

许文华 xuwenhua.qf在gmail.com
星期一9月1日11:00:35 CEST 2014

Dear all,

The input file is:
"

ATOMS

 La      0.00000000    0.00000000    0.24263158

 F      -0.00000000    1.82731360   -0.81236842

 F      -0.00000000   -1.82731360   -0.81236842

 F       0.00000000    0.00000000    2.35263158

END


BASIS

type TZ2P

core none

END


XC

gga pbe

END


GEOMETRY

END


analyticalfreq


relativistic scalar zora


end input

"

After creating the two atomic fragments, the calculation stops at the
beginning of the molecular part.

error message:

" ERROR: missing file /tmp/xwh/kid_0.5HE3Tg/La

 **********************************************************************

 ADF EXIT called

 not (one or all) processes have the file

"

Single point calculation passes. Strange.


Does anyone know what the possible reason is? Thanks in advance.
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