[CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION

[kannan ss]

Hai  jiajiay
We can come to a conclusion only after seeing your output.


On Mon, Mar 25, 2019 at 1:49 PM Krack Matthias (PSI) <matthia... at psi.ch>
wrote:

> Hi Jiajia
>
>
>
> Did you validate your setup successfully for the corresponding NiO bulk
> system, before trying a surface system?
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *
> jiaj... at gmail.com
> *Sent:* Montag, 25. März 2019 04:09
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:11478] SCF not convergence with DIAGONALIZATION
>
>
>
> *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*
>
>
>
>
>
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-- 
Thanks and Regards,
S. Kamalakannan
Research Scholar
Department of Chemistry, SRM IST
Kattankulathur, Chennai-603203
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