[CP2K-user] [CP2K:11478] SCF not convergence with DIAGONALIZATION
jiaj... at gmail.com
jiaj... at gmail.com
Tue Mar 26 03:31:01 UTC 2019
Hi Travis
You are right, SCF converge now. Thank you very much!
Jiajia
在 2019年3月25日星期一 UTC+8下午11:54:02，Travis写道：
>
> You have turned the dipole correction on. This is typically very slow to
> converge if starting from an atomic guess, if at all. Re-run without it to
> generate a better guess, then turn it back on and read in the pre-converged
> solution wfn file. Similar procedure to running a GGA as a guess for a
> hybrid functional.
>
> -T
>
>
> On Monday, March 25, 2019 at 7:51:14 AM UTC-4, jia... at gmail.com wrote:
>
>> Hi Matthias
>>
>> I checked my parameters with NiO bulk, and NiO could successfully
>> converge. What do you think is the reason why SCF does not converge in the
>> slab model?
>>
>> 在 2019年3月25日星期一 UTC+8下午4:19:42，Matthias Krack写道：
>>>
>>> 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 *
>>> jia... 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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>>
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