*Hi CP2K users,*
*I have been trying to do geo_opt calculation for NiO surface, but SCF has
not converge. I use follow input :*
&GLOBAL
PROJECT Ni
RUN_TYPE GEO_OPT
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
SURFACE_DIPOLE_CORRECTION T
UKS T
CHARGE 0
PLUS_U_METHOD Mulliken
MULTIPLICITY 1
&MGRID
NGRIDS 4
CUTOFF 700
REL_CUTOFF 60
&END MGRID
&POISSON
PERIODIC XYZ
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
MAX_SCF 200
ADDED_MOS 300
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.05
NBROYDEN 8
&END MIXING
&OUTER_SCF
EPS_SCF 1.0E-4
MAX_SCF 1
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
PARAMETRIZATION ORIG
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME ./dftd3.dat
REFERENCE_FUNCTIONAL PBE
CALCULATE_C9_TERM T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&PRINT
&PDOS
NLUMO -1
&LDOS
LIST 1..200
&END LDOS
&END
&MO
EIGENVALUES TRUE
EIGENVECTORS TRUE
FILENAME MO
&EACH
QS_SCF 0
&END EACH
&END MO
&PLUS_U on
&EACH
QS_SCF 1
&END EACH
&END PLUS_U
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 14.7375 14.7375 36.2526
ALPHA_BETA_GAMMA 90.0000 90.0000 90.0000
PERIODIC XYZ
&END CELL
&KIND Ni1
ELEMENT Ni
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&DFT_PLUS_U
U_MINUS_J [eV] 1.0
L 2
&END DFT_PLUS_U
&BS
&ALPHA
NEL 2 -2
L 2 0
N 3 4
&END ALPHA
&BETA
NEL -2 -2
L 2 0
N 3 4
&END BETA
&END BS
&END KIND
&KIND Ni2
ELEMENT Ni
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&DFT_PLUS_U
U_MINUS_J [eV] 1.0
L 2
&END DFT_PLUS_U
&BS
&ALPHA
NEL -2 -2
L 2 0
N 3 4
&END ALPHA
&BETA
NEL 2 -2
L 2 0
N 3 4
&END BETA
&END BS
&END KIND
&KIND O
ELEMENT O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&BS
&ALPHA
N 2
L 1
NEL +2
&END ALPHA
&BETA
N 2
L 1
NEL +2
&END BETA
&END BS
&END KIND
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME Ni_surface.xyz
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1..15
LIST 31..40
LIST 51..62
LIST 75..87
LIST 101..115
LIST 131..140
LIST 151..163
LIST 177..188
&END FIXED_ATOMS
&END CONSTRAINT
&GEO_OPT
TYPE MINIMIZATION
MAX_ITER 500
OPTIMIZER LBFGS
&END GEO_OPT
&END MOTION
*Can you pleas help me?Thanks.*
*Best,*
*Jiajia*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190324/14958dd4/attachment.htm>