Divergence_Excitations_Spectra_GAPW
Andrey
andrey.l... at gmail.com
Wed Apr 14 14:35:29 UTC 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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