[DFTB-Plus-User] example input for Multiplicity != 1 and SpinConstants

[jhyapguru gurujhyap]

Upon addition of Spin Constants from the Manual to the dftb_in.hsd file,
the execution stops with the error ...

I entered the data in the format represented on page 17 of the DFTB+ 1.2
User Manual.

**** error message ****
ERROR!
-> Superfluous data found.
Path: dftb_in/Hamiltonian/DFTB/SpinConstants/S
Line: 106-113 (File: dftb_in.hsd)

**** Relevant Input ****
  SpinPolarisation = Colinear {
    UnpairedElectrons = 2
  }

  SpinConstants = {
    H = {
      # Wss
      -0.072
    }
    C = {
      # Wss    Wsp     Wps     Wpp
      -0.031  -0.025  -0.025  -0.023
    }
    N = {
      # Wss    Wsp     Wps     Wpp
      -0.033  -0.027  -0.027  -0.026
    }
    O = {
      # Wss    Wsp     Wps     Wpp
      -0.035  -0.030  -0.030  -0.028
    }
    S = {
      # Wss     Wsp     Wsd
       -0.021  -0.017  -0.000
      # Wps     Wpp     Wpd
       -0.017  -0.016  -0.000
      # Wds     Wdp      Wdd
       -0.000  -0.000   -0.080
    }
  }

What am I doing wrong? Also, would it be possible to have a working example
of an input?

Thanks!

JhyapGuru

On Mon, Oct 15, 2012 at 6:00 AM, <dftb-plus-user-request at dftb-plus.info>wrote:

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>    1. Re: example input for Multiplicity != 1 (B?lint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 15 Oct 2012 09:07:31 +0200
> From: B?lint Aradi <balint.aradi at bccms.uni-bremen.de>
> To: User list for DFTB+ related questions
>         <dftb-plus-user at dftb-plus.info>
> Subject: Re: [DFTB-Plus-User] example input for Multiplicity != 1
> Message-ID: <507BB633.3080406 at bccms.uni-bremen.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On 10/12/2012 09:05 PM, jhyapguru gurujhyap wrote:
> > Hello,
> >
> > I need to run a non-periodic calculation for a system in its triplet
> > state (spin = 1, spin multiplicity = 3). Can someone please provide me
> > with an example input or some directions? I tried the following set up
> > (not sure if this is right), but it failed execution with the following
> > error.
> >
> > **** Input ****
> > SpinPolarisation = Colinear {
> > UnpairedElectrons = 2
> > }
> >
> > **** Error ****
> > ERROR!
> > -> Missing child: SpinConstants
> > Path: dftb_in/Hamiltonian/DFTB
>
>  Currently you have to provide the spin coupling constants in
> dftb_in.hsd. See the keyword SpinConstants in the manual.
>
>   Best regards,
>
>   B?lint
>
> --
> Dr. B?lint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>
>
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