Error of Hybrid DFT
Shun
shun3... at gmail.com
Thu Feb 16 11:14:56 UTC 2017
Dear all
HI. I am trying to calculate Band-gap of ZnO by means of Hybrid-DFT (PBE
and HF) with reference to this example file
(https://www.cp2k.org/exercises:2014_ethz_mmm:tio2_gap)
But, an Error message appeared immediately after starting this calculation.
the message is as follows. What do I have to do to solve this problem? I
guess this question is very stupid but I have no idea.
**********************
*** WARNING in hfx_energy_potential.F:626 :: The Kohn Sham matrix is not
***
*** 100% occupied. This may result in uncorrect Hartree-Fock results. Try
***
*** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section.
***
***********************
****input****
&GLOBAL
PROJECT_NAME zno
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER BFGS
MAX_ITER 500
MAX_DR 1E-6
MAX_FORCE 1E-06
&END GEO_OPT
&CELL_OPT
OPTIMIZER BFGS
MAX_ITER 500
MAX_DR 1E-6
MAX_FORCE 1E-06
&END CELL_OPT
&END MOTION
&FORCE_EVAL
STRESS_TENSOR ANALYTICAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME /cp2k-3.0/data/BASIS_MOLOPT
POTENTIAL_FILE_NAME /cp2k-3.0/data/POTENTIAL
&SCF
SCF_GUESS RESTART
EPS_SCF 1.0E-8
MAX_SCF 10
&OUTER_SCF
EPS_SCF 1.0E-8
MAX_SCF 1000
&END OUTER_SCF
&OT ON
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&END SCF
&QS
METHOD GPW
&END QS
&MGRID
CUTOFF 500
&END MGRID
&PRINT ! section required to obtain the HOMO-LUMO gap.
&MO_CUBES
WRITE_CUBE .FALSE. ! no cube file is generated
NHOMO 1 ! but we require 1 HOMO and 1 LUMO in the output
NLUMO 1 ! so that we get the band gap
&END
&END
&XC ! this is the section to define the electronic
exchange
&XC_FUNCTIONAL ! our functional is hybrid
&PBE ! it has 75% of PBE
SCALE_X 0.75
SCALE_C 1.0
&END
&PBE_HOLE_T_C_LR
SCALE_X 0.25 ! + 25% of truncated PBE0 functional - that
includes exact hfx
CUTOFF_RADIUS 3.5 ! that has interaction truncated at 3.5 A
from the atomic core
&END
&END XC_FUNCTIONAL
&HF
FRACTION 0.25 ! this is the hfx section. The amount of hfx
must be consistent with above
&SCREENING ! Screening of the electronic repulsion up to
the given threshold. This section is needed
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE ! having an external wave-function, a
preliminary screening
&END ! can be performed to speed up
calculations
&INTERACTION_POTENTIAL ! Sets up interaction potential between
the two regions
POTENTIAL_TYPE TRUNCATED ! the potential is truncated
CUTOFF_RADIUS 3.5 ! at 3.5 A (see above)
# T_C_G_DATA ./t_c_g.dat ! external file with parameters needed
to truncate the potential
&END
&END
&END
&END DFT
&SUBSYS
&CELL
PERIODIC XYZ
A 2.814062947057155 -1.624700000000000 0.000000000000000
B 0.000000000000000 3.249400000000000 0.000000000000000
C 0.000000000000000 0.000000000000000 5.203800000000000
MULTIPLE_UNIT_CELL 3 3 3 ! a 2x2x1 system is required to get
realistic results
&END CELL
&COORD
Zn 0.938020982352385 1.624700000000000 0.000000000000000
Zn 1.876041964704770 0.000000000000000 2.601900000000000
O 0.938020982352385 1.624700000000000 1.988371980000000
O 1.876041964704770 0.000000000000000 4.590271980000001
&END COORD
&TOPOLOGY
MULTIPLE_UNIT_CELL 3 3 3
&END TOPOLOGY
&TOPOLOGY
MULTIPLE_UNIT_CELL 3 3 3
&END TOPOLOGY
@set FUNCTIONAL PBE
&KIND Zn
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-${FUNCTIONAL}-q12
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-${FUNCTIONAL}-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
****************************************************
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