[CPMD-list] Restarting interrupted TDDFT geometry optimization

[Ari P Seitsonen]

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
>
>
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>

-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   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