[CP2K:2667] Divergence_Excitations_Spectra_GAPW

Juerg Hutter hut... at pci.uzh.ch
Mon Apr 19 07:19:52 UTC 2010


Dear Andrey

sorry for the long delay in answering your mail.
Yes, it seems there is a problem with TDDFPT with
GAPW. Your input works with GPW but has problems
with GAPW. Unfortunately, this feature dates back
before we had regression testing and tests were
only included for GPW later.
Currently, I don't have time to look into this problem.
I hope you can go on with your project using GPW.

best regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Wed, 14 Apr 2010, Andrey wrote:

> Hello,
> I am trying to carry out the Excitation Energies calculations using
> TDDFPT in GAPW formalism.
> The calculations diverge.
>
>
> &GLOBAL
>  PROJECT NO_GAPW_CALCULATION
>  RUN_TYPE ELECTRONIC_SPECTRA
>  PRINT_LEVEL LOW
> &END GLOBAL
>
> &FORCE_EVAL
>  METHOD Quickstep
>  &DFT
>    EXCITATIONS TDDFPT
>    LSD T
>    MULTIPLICITY 2
>    BASIS_SET_FILE_NAME BASIS_SET
>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>    &MGRID
>      CUTOFF 80
>      NGRIDS 4
>    &END MGRID
>    &QS
>      ALPHA0_H 10
>      EPS_GVG 1.0E-6
>      EPS_PGF_ORB 1.0E-6
>      EPSFIT 1.E-4
> !      EPSISO 1.0E-12
> !      EPSISO 1.0E-14
> !      EPSRHO0 1.E-8
> !      EPSSVD 0.0
> !     EPSSVD 1.E-8
>      LMAXN0 2
>      LMAXN1 6
>      METHOD GAPW
>      QUADRATURE GC_LOG
>    &END QS
>    &SCF
>     MAX_SCF 10000
>     SCF_GUESS ATOMIC
>     EPS_SCF 1.0E-5
>     &OT
>      MINIMIZER DIIS
>      PRECONDITIONER FULL_ALL
>     &END OT
>     MAX_ITER_LUMO 100000
>    &END SCF
>    &TDDFPT
>      KERNEL T
>      MAX_KV 10
>      METHOD DAVIDSON
>      NEV 3
>      REORTHO 2
>      RES_ETYPE SINGLETS      RESTARTS 2
>      PRECOND F
>      &XC
>        &XC_FUNCTIONAL PADE
>        &END XC_FUNCTIONAL
>        &XC_GRID
>         XC_DERIV NN4_SMOOTH
>        &END XC_GRID
>      &END XC
>    &END TDDFPT
>    &XC
>      &XC_FUNCTIONAL PADE
>      &END XC_FUNCTIONAL
>        &XC_GRID
>         XC_DERIV NN4_SMOOTH
>        &END XC_GRID
>    &END XC
>    &POISSON
>      POISSON_SOLVER MT
>      PERIODIC NONE
>    &END POISSON
>  &END DFT
>  &SUBSYS
>    &CELL
>      ABC 20.0 20.0 20.0
>      PERIODIC NONE
>    &END CELL
>    &COORD
>  O   10.000000   10.000000    12.542338
>  N   10.000000   10.000000    11.380185
>    &END COORD
>   &KIND N
>     BASIS_SET DZVP-GTH-PADE
>     POTENTIAL GTH-PADE-q5
>   &END KIND
>   &KIND O
>     BASIS_SET DZVP-GTH-PADE
>     POTENTIAL GTH-PADE-q6
>   &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
>
>
>
>
>
>
>
>
> *******************************************************************************
>
> *******************************************************************************
>
> **
> **
> **   ######## #######   #######   ########
> ########                          **
> **      ##    ##     #  ##     #  ##
> ##                             **
> **      ##    ##     ## ##     ## ##
> ##                             **
> **      ##    ##     ## ##     ## ######
> ##                             **
> **      ##    ##     ## ##     ## ##
> ##                             **
> **      ##    ##     #  ##     #  ##          ##    T.Chassaing and
> J.Hutter **
> **      ##    #######   #######   ##          ##
> 2005                     **
>
> **
> **
> **                                                     Calculation
> Started.. **
>
> *******************************************************************************
>
> *******************************************************************************
>  Generating initial guess
>
>  nvec
> Convergence
>
> -----------------------------------------------------------------------------
>
>  -3.8522781
> 1.3414E+01
>  -0.5124715
> 1.0511E+00
>  -0.2314576
> 1.0051E+00
>
>     6
> 1.3414E+01
>
>  -7.0682905
> 8.3483E-01
>  -1.2081126
> 1.3574E+00
>  -0.4186233
> 8.0864E-01
>
>     9
> 1.3574E+00
>  Restarting
>
>  nvec
> Convergence
>
> -----------------------------------------------------------------------------
>
>  -7.4544499
> 5.4633E-02
>  -1.2251092
> 1.4069E-02
>  -0.4500629
> 7.5102E-02
>
>     6
> 7.5102E-02
>
>  -7.4844737
> 4.0276E-03
>  -1.2260579
> 7.7442E-04
>  -0.4506066
> 1.2082E-03
>
>     9
> 4.0276E-03
>  Restarting
>
>
>  Doing TDDFPT calculation
>
>  nvec
> Convergence
>
> -----------------------------------------------------------------------------
>
> ************************************************************************
> WARNING: rho0 calculated on the local grid is  :
> -0.40032319E-02
>          rho0 calculated on the global grid is :
> -0.40617600E-02
>          bad integration
> ************************************************************************
>
>
> ************************************************************************
> WARNING: rho0 calculated on the local grid is  :
> 0.50746853E+00
>          rho0 calculated on the global grid is :
> 0.51585000E+00
>          bad integration
> ************************************************************************
>
>
> ************************************************************************
> WARNING: rho0 calculated on the local grid is  :
> -0.54848497E+02
>          rho0 calculated on the global grid is :
> -0.55870521E+02
>          bad integration
> ************************************************************************
>
> .............................................
>
>
> ************************************************************************
> WARNING: rho0 calculated on the local grid is  :
> 0.12677490E+24
>          rho0 calculated on the global grid is :
> 0.12999644E+24
>          bad integration
> ************************************************************************
>
>
> ************************************************************************
> WARNING: rho0 calculated on the local grid is  :
> -0.10420183E+26
>          rho0 calculated on the global grid is :
> -0.10685321E+26
>          bad integration
> ************************************************************************
>
>
> ************************************************************************
> WARNING: rho0 calculated on the local grid is  :
> 0.85292541E+27
>          rho0 calculated on the global grid is :
> 0.87464590E+27
>          bad integration
> ************************************************************************
>
>
>  **********
> 5.4363E+05
>  **********
> 5.0311E+04
>  **********
> 3.6866E+07
>
>     9
> 3.6866E+07
>  Restarting
>
>
>
>  excited state :   1     ***************
>
> alpha:
>                    6 ->  7             0.063        0.004
>                    6 ->  8             0.064        0.008
>                    6 -> 10             0.057        0.012
>                    5 ->  7             0.098        0.022
>                    2 ->  7             0.076        0.034
> beta:
>                    5 ->  8             0.051        0.040
>                    4 ->  7             0.057        0.047
>                    4 ->  8             0.082        0.054
>                    2 ->  6             0.082        0.066
>                    2 ->  8             0.132        0.086
>                    1 ->  6             0.063        0.092
>                    1 ->  8             0.058        0.096
>
>  excited state :   2     ***************
>
> alpha:
>                    6 ->  8             0.066        0.004
>                    6 ->  9             0.084        0.011
>                    6 -> 10             0.088        0.019
>                    5 ->  7             0.159        0.046
>                    5 ->  9             0.057        0.049
>                    5 -> 11             0.073        0.055
>                    4 ->  8             0.062        0.060
>                    2 ->  7             0.068        0.068
>                    1 ->  7             0.078        0.076
>                    1 ->  8             0.056        0.079
> beta:
>                    5 ->  8             0.080        0.090
>                    4 ->  8             0.162        0.119
>                    4 ->  9             0.068        0.124
>                    3 ->  6             0.103        0.136
>                    3 ->  9             0.058        0.139
>                    2 ->  6             0.066        0.144
>                    2 ->  8             0.259        0.211
>                    1 ->  8             0.066        0.217
>                    1 ->  9             0.051        0.220
>
>  excited state :   3     ***************
>
> alpha:
>                    6 ->  9             0.073        0.006
>                    6 -> 11             0.290        0.092
>                    5 ->  9             0.247        0.155
>                    4 -> 11             0.068        0.161
>                    3 ->  7             0.132        0.178
>                    3 ->  9             0.053        0.181
>                    3 -> 11             0.063        0.185
>                    2 -> 11             0.135        0.204
>                    1 -> 11             0.127        0.223
> beta:
>                    4 ->  8             0.179        0.260
>                    3 ->  9             0.169        0.293
>                    2 ->  8             0.113        0.306
>                    1 ->  6             0.062        0.310
>                    1 ->  8             0.131        0.328
>
>  TDDFPT : CheckSum  =  0.824568E+28
>
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