Divergence_Excitations_Spectra_GAPW

Andrey andrey.l... at gmail.com
Wed Apr 14 16:35:29 CEST 2010


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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