[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
   The University of Strathclyde is a charitable body,
registered in Scotland, with registration number SC015263




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