[DFTB-Plus-User] detailed.out file
Ben Hourahine
benjamin.hourahine at strath.ac.uk
Fri Jan 23 12:48:31 CET 2009
Hi,
to add to this discussion, I made a quick attempt at repeating the
calculation, and probably ended up with a slightly different geometry
which looks like (using the trans-0-1 Ni and the mio-0-1 H and very
tight convergence criteria for the SCC (E-10) and conjugate gradient (E-8)):
1 1 0.00000000 -1.87805328 0.00000000
2 2 0.00000000 -0.00583637 1.96150322
3 2 0.00000000 -0.00583637 -1.96150322
this has a population which looks like
Atom Sh. l Population
1 1 0 0.83348169
1 2 1 0.00959742
1 3 2 8.81175249
2 1 0 1.17258420
3 1 0 1.17258420
So looking very much like the 3d^9 4s^1 configuration with a small
charge transfer to the H ligands from the 4s shell.
Regards
Ben
Reinaldo Pis Diez wrote:
> Hi Axel,
>
> The nickel atom is described by a valence set 3d^8 (or 9) 4s^2 (or 1)
> plus an empty 4p subshell. This is the usual "minimal basis" for
> transition metals in semiempirical methods. Thus, you have a "final"
> nickel atom with a 3d^(8.46) 4s^(0.43) 4p^(0.38) electronic configuration.
> Hope this helps.
> Regards,
>
> Reinaldo
>
> Axel Maeyens escribió:
>> Dear users,
>>
>> I have problems interpreting following section of the detailed.out file
>> for NiH2 (atom1=Ni, atoms2/3=H).
>>
>> l-shell populations (spin: 1)
>> Atom Sh. l Population
>> 1 1 0 0.42500958
>> 1 2 1 0.38148676
>> 1 3 2 8.46182894
>> 2 1 0 1.36582089
>> 3 1 0 1.36585382
>>
>> There are indeed 12 valence electrons in the system (10 from Ni, 2x1
>> from H), but this output suggests that some of these are in the 1st and
>> 2nd shell for nickel!? Probably I'm interpreting the 2nd and 3th column.
>> wrongfully. Thanks in advance.
>>
>> Best wishes,
>> Axel Maeyens
>>
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--
Dr. B. Hourahine, SUPA, Department of Physics,
University of Strathclyde, John Anderson Building,
107 Rottenrow, Glasgow G4 0NG, UK.
+44 141 548 2325, benjamin.hourahine at strath.ac.uk
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