[CP2K-user] [CP2K:20184] Charged system with tddft, problem in energies
Jürg Hutter
hutter at chem.uzh.ch
Mon May 6 15:12:40 UTC 2024
Hi
there most be something wrong with your ground state SCF.
Try to get it properly converged first. No negative HOME-LUMO gap!
regards
JH
________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nóra Kovács <nonoka4418 at gmail.com>
Sent: Monday, May 6, 2024 3:15 PM
To: cp2k
Subject: [CP2K:20182] Charged system with tddft, problem in energies
Hi all!
I have a problem with charged systems. I read that there should be automatically a charge background correction in cp2k. I wanted to put -1 charge on my periodic solid system and it gives me unrealistic HOMO-LUMO gap as well as excitation energies.
My uncharged system has a band gap of ca. 4eV
with the extra charge it is -4ev and also the excitation energies are:
TDDFPT| 1 -4.90388 6.6514E-02 1.1237E-01 6.9805E-02 -2.63401E-03
TDDFPT| 2 -4.41576 1.5198E-02 7.6006E-02 4.8727E-02 -9.06818E-04
TDDFPT| 3 -3.06657 3.1150E-01 2.4287E-01 1.6674E-01 -1.38103E-02
TDDFPT| 4 -0.86657 1.0274E+00 5.7287E-01 6.6111E-01 -3.86559E-02
TDDFPT| 5 -0.73913 2.1315E+00 1.9346E+00 3.7857E-01 -1.52639E-01
TDDFPT| 6 -0.70470 4.0579E+00 1.7798E+00 8.2125E-01 -3.50632E-01
TDDFPT| 7 -0.67319 7.4310E+00 3.8930E+00 3.2962E-01 -1.16248E+00
TDDFPT| 8 -0.63574 1.4686E+00 1.1029E+00 2.5738E-01 -5.35724E-02
TDDFPT| 9 -0.62635 7.3774E+00 3.9100E+00 6.9441E-01 -1.07719E+00
TDDFPT| 10 -0.60103 6.9763E+00 2.9443E+00 7.6770E-01 -8.52972E-01
Can someone tell me why this is happening or is there some problem in my input file (see down).
Thank you!!!!
Nora Kovacs
input:
&GLOBAL
PROJECT opt32_charged
RUN_TYPE ENERGY
PREFERRED_DIAG_LIBRARY SL
PRINT_LEVEL medium
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&PROPERTIES
&TDDFPT ! input section for TDDFPT
KERNEL FULL ! specification of the underlying kernel matrix K
! FULL kernel is for GGA and hybrid functional computations
! sTDA kernel is referring to a semi-empirical sTDA computation
NSTATES 10 ! specifies the number of excited states to be computed
MAX_ITER 100 ! number of iterations for the Davidson algorithm
CONVERGENCE [eV] 1.0e-5 ! convergence threshold in eV
NLUMO 400
RKS_TRIPLETS F ! Keyword to choose between singlet and triplet excitations
&MGRID
CUTOFF 550 # separate cutoff for TDDFPT calc
&END
&PRINT
&NTO_ANALYSIS
CUBE_FILES
&END NTO_ANALYSIS
&END PRINT
&END TDDFPT
&END PROPERTIES
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_ADMM
BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
LSD
!WFN_RESTART_FILE_NAME opt32_charged-RESTART.wfn
SURFACE_DIPOLE_CORRECTION .TRUE.
CHARGE -1
&MGRID
CUTOFF 250
&END MGRID
&QS
METHOD GPW
EPS_DEFAULT 1.0E-17
EPS_PGF_ORB 1.0E-30
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC PBEX
&END AUXILIARY_DENSITY_MATRIX_METHOD
&SCF
SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
MAX_SCF 700
EPS_SCF 5.0E-4
! ADDED_MOS 100
CHOLESKY INVERSE
&OT .TRUE.
&END OT
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.2
BETA 0.2 #1.5
NBROYDEN 8
&END
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO 1
NLUMO 1
&END MO_CUBES
&PDOS
NLUMO -1
COMPONENTS T
!LIST
&END
&END PRINT
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE3_SMOOTH
&END XC_GRID
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P .TRUE.
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 8.0
T_C_G_DATA ./t_c_g.dat
&END
&MEMORY
MAX_MEMORY 4000
EPS_STORAGE_SCALING 0.1
&END
FRACTION 0.25
&END HF
&END XC
&END DFT
&SUBSYS
&KIND W
POTENTIAL GTH-PBE
POTENTIAL_TYPE GTH
BASIS_SET DZVP-MOLOPT-SR-GTH
BASIS_SET AUX_FIT cFIT10
&END KIND
&KIND Nb
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL_TYPE GTH
BASIS_SET AUX_FIT cFIT10
&END KIND
&KIND O
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL_TYPE GTH
BASIS_SET AUX_FIT cFIT3
&END KIND
&KIND Li
POTENTIAL GTH-PBE
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL_TYPE GTH
BASIS_SET AUX_FIT cFIT3
&END KIND
&CELL
A 18.79885064 0.0000000000000000 0.0000000000000000
B 0.0000000000000000 18.79885064 0.0000000000000000
C 0.0000000000000000 0.0000000000000000 62.63355178
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_NAME opt32.xyz
COORD_FILE_FORMAT XYZ
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
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