[CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION
jiaj... at gmail.com
jiaj... at gmail.com
Mon Mar 25 11:44:43 UTC 2019
Hi kannan
There is my output.Thank you very much!
在 2019年3月25日星期一 UTC+8下午6:04:47，kannan ss写道：
>
> 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) <matth... at psi.ch
> <javascript:>> 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 <javascript:> <cp... at googlegroups.com
>> <javascript:>> *On Behalf Of *jia... at gmail.com <javascript:>
>> *Sent:* Montag, 25. März 2019 04:09
>> *To:* cp2k <cp... at googlegroups.com <javascript:>>
>> *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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