[CPMD-list] Restarting interrupted TDDFT geometry optimization

[Eung-Gun Kim]

Dear Ari,

Thanks very much for responding to my posted message.  Following your
suggestions, I made sure that a restart run picks up the very last RESTART
file, which contains the needed LINRES orbitals---the last RESTART file before
the interruption was written right after a TDDFT force calculation was finished.
Unfortunately, however, the result remains unchanged.  Would there be additional
keywords necessary for RESTART, such as TDDFT forces?

Regards,

EG

Quoting Ari P Seitsonen <ari.p.seitsonen at iki.fi>:

>
> Dear Eung-Gun,
>
>    I don't know if this solves the problem, but please in restarting any
> TDDFT jobs (also 'ELECTRONIC SPECTRA') always
>
>    1) mv RESTART.1 RESTART
>      (or if you're using the variable CPMD_FILEPATH in that directory; and
>      if you use the option 'RESTFILE' then the last restart file written)
>
>    2) don't use 'RESTART LATEST', i.e. comment the 'LATEST' out in your
>      second input
>
>    Hopefully this helps; please tell us if yes or no.
>
>      Greetings from Paris,
>
>         apsi
>
> On Wed, 18 May 2005, Eung-Gun Kim wrote:
>
> > Dear List Subscribers,
> >
> > I am running a geometry optimization on a conjugated molecule in the
> excited
> > state using TDDFT (v3.9.1).  When geometry optimization was conducted in
> two
> > runs (due to an interruption), the resulting excited state geometry is
> different
> > from a non-stop calculation which was started from the same ELECTRONIC
> SPECTRA
> > RESTART file.  Now I start to wonder if I am doing RESTART properly.
> >
> > What I have observed so far is that the final geometry obtained from
> multiple
> > runs is very close to that of the preceding interrupted run.  For instance,
> the
> > final value of a dihedral angle from a run terminated earlier is 33 deg
> whereas
> > it's 25 deg in a run interrupted later.  Portions of my two restart files
> are
> > attached below for your reference.
> >
> > Thanks very much for reading.
> >
> > Regards,
> >
> > EG Kim
> >
> >
>
###############################################################################
> >
> > 1) Restart from an ELECTRONIC SPECTRA run
> ------------------------------------
> >
> > &CPMD
> >  RESTART COORDINATES WAVEFUNCTION LINRES
> >  CENTER MOLECULE OFF
> >  TDDFT
> >  OPTIMIZE GEOMETRY
> >  LBFGS
> >  HESSIAN UNIT
> >  ODIIS
> >    5
> >  CONVERGENCE ORBITALS
> >    1.D-6
> >  ELECTROSTATIC POTENTIAL
> >  STORE
> >    50
> >  RESTFILE
> >    2
> > &END
> >
> > &TDDFT
> >  TAMM-DANCOFF
> >  TD_METHOD_A SAOP
> >  DIAGONALIZER DAVIDSON
> >  DAVIDSON PARAMETER
> >    200  1.D-7  50
> >  STATES SINGLET
> >    1
> >  FORCE STATE
> >    1
> > &END
> >
> > 2) Restart from an interrupted TD geometry optimization
> -----------------------
> >
> > &CPMD
> >  RESTART LATEST COORDINATES HESSIAN WAVEFUNCTION LINRES
> >  CENTER MOLECULE OFF
> >  TDDFT
> >  OPTIMIZE GEOMETRY
> >  LBFGS
> >  ODIIS
> >    5
> >  CONVERGENCE ORBITALS
> >    1.D-6
> >  ELECTROSTATIC POTENTIAL
> >  STORE
> >    50
> >  RESTFILE
> >    2
> > &END
> >
> > &TDDFT
> >  TAMM-DANCOFF
> >  TD_METHOD_A SAOP
> >  DIAGONALIZER DAVIDSON
> >  DAVIDSON PARAMETER
> >    200  1.D-7  50
> >  STATES SINGLET
> >    1
> >  FORCE STATE
> >    1
> > &END
> >
> >
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://cpmd.org/mailman/listinfo/cpmd-list
> >
>
> --
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>    Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>    CNRS & IMPMC, Université Pierre et Marie Curie
>        4 place Jussieu, case 115 / F-75252 Paris
>    Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820