[ADF列表] Atom单点计算

Rojisha v.c. rojishavc_pch10在nitc.ac.in.in.
星月3月31日09:40:21 Cest 2014

Dear sir,
                 I have done a single point calculation for an atomic
fragment (carbon atom) for performing EDA-NOCV calculations with desired
occupations. The body of input of my calculation is

TITLE cage fragment of 1C-cage-fragment

ATOMS
C       -3.115382000     -1.493293000      1.629699000
END

SYMMETRY NOSYM

Fragments
C /home/Rojisha/calculations/atom-frag/t21.C
End

XC
GGA BP86
END

GEOMETRY
    single point
END

Occupations
A 2 0 1 1
End

CHARGE 0

SCF
iterations 3000
Converge 1e-2
end

integration 7
!integration 6.5
!integration 5

eor

SAVE TAPE21 TAPE13

mv TAPE21 1C-frag.t21

mv TAPE13 1C-frag.t13

mv logfile 1C-frag.logfile

*The corresponding output file is attached* *(1C-frag.out*)

I have submitted another job with different  input file name, and .t21 file
 and with the same coordinate and input keywords as the above input. But
very interestingly I got an output file which different from the above.
Hereby i copy my input for the second job *1C-frag-3.inp*

TITLE cage fragment of 1C-cage-fragment

ATOMS
C       -3.115382000     -1.493293000      1.629699000
END

SYMMETRY NOSYM

Fragments
C /home/Rojisha/calculations/atom-frag/t21.C
End

XC
GGA BP86
END

GEOMETRY
    single point
END

Occupations
A 2 0 1 1
End

CHARGE 0

SCF
iterations 3000
Converge 1e-2
end

integration 7
!integration 6.5
!integration 5

eor

SAVE TAPE21 TAPE13

mv TAPE21 1C-frag-3.t21

mv TAPE13 1C-frag-3.t13

mv logfile 1C-frag-3.logfile

*The corresponding output file is attached**(1C-frag-3.out*)

The major differences I noticed in the output files are in the
*List of all MOs, ordered by energy, with the most significant SFO gross
populations*

The result for the First Input it is as follows:

  *E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ
Fragment*
* -------------------------------------------------------------------------------------*
*    -13.865  2.00     1 A        100.00%     1 S             -13.898  2.00
    1 C*
*      -5.532  0.00     2 A         78.79%     1 P:x            -5.425
 0.67     1 C*
*                                             20.83%     1 P:y
 -5.425  0.67     1 C*
*      -5.319  1.00     3 A         94.74%     1 P:z             -5.425
 0.67     1 C*
*                                             2.89%       1 P:y
 -5.425  0.67     1 C*
*                                               2.37%     1 P:x
 -5.425  0.67     1 C*
*      -5.319  1.00     4 A         76.28%     1 P:y             -5.425
 0.67     1 C*
*                                             18.83%     1 P:x
 -5.425  0.67     1 C*
*                                              4.89%     1 P:z
-5.425  0.67     1 C*

The result for the Second Input it is as follows:

* E(eV)  Occ       MO           %     SFO (first member)   E(eV)  Occ
Fragment*
* -------------------------------------------------------------------------------------*

*-13.865  2.00   1 A  100.00%  1 S  -13.898  2.00     1 C *
* -5.532  0.00   2 A   92.39%  1 P:x -5.425  0.67     1 C*
*                      7.01%   1 P:y -5.425  0.67     1 C*
*  -5.319  1.00 3 A   99.25%   1 P:z -5.425  0.67     1 C*
*                     0.71%    1 P:x -5.425  0.67     1 C*
* -5.319  1.00  4 A  92.95%    1 P:y -5.425  0.67     1 C*
*                     6.89%     1 P:x -5.425 0.67     1 C*

What may be reason for the difference in highlighted values (light Green)while
the run the same input in two different folders. I think this is an
unbelievable issue. Thats why i wrote this mail in very detail. Also in the
folder, where i have did the calculation there is only this single job.
Output files for the two jobs are attached.

Expecting Your reply,

*ROJISHA V C*
*RESEARCH SCHOLAR*
*DEPT. OF CHEMISTRY*
*NIT CALICUT*
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