[CP2K-user] [CP2K:17673] Bad convergence performance for the MXene system

[Thomas Kühne]

Dear Justin, 

please sent the output, i.e. in particular during the OT loop for better assistance. 
Typical, hints may be: 
(i) set EPS_DEFAULT to 1.0E-12
(ii) reduce MAX_SCF in the inner OT loop to s.th. more reasonable than 40-50. 
(iii) reduce stepsize to 0.1 or lower
(iv) use different PRECONDITIONER such as FULL_ALL to together with 
ENERGY_GAP 0.0001
(v) use CG instead of DIIS 

Best, 
Thomas Kühne

> Am 25.08.2022 um 09:47 schrieb zhouk... at gmail.com <zhoukedoit at gmail.com>:
> 
> Here is the input and structure file.
> 
> 在2022年8月25日星期四 UTC+8 15:45:28<zhouk... at gmail.com> 写道：
> Dear all,
> 
> Now I am simulation the MXene (Ti3C2O2)+water system.  But SCF can not converge. 
> The initial structure is from the MD simulation using VASP (PBE+D3) and thus the problem is not from bad positions of atoms.
> 
> Can anyone give me some suggestions?
> 
> Best,
> Justin
> -----------------------------------------------------------------
> &FORCE_EVAL
>   ! the electronic structure part of CP2K is named Quickstep
>   METHOD Quickstep
>   STRESS_TENSOR ANALYTICAL
>   &DFT
>     BASIS_SET_FILE_NAME   ./BASIS_MOLOPT  
>     POTENTIAL_FILE_NAME   ./POTENTIAL 
>     WFN_RESTART_FILE_NAME ./MX-RESTART.wfn
>     &MGRID
>        CUTOFF [Ry] 400 
>     &END
>     &QS
>        ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme).
>        METHOD GPW 
>        ! default threshold for numerics ~ roughly numerical accuracy of the total energy per electron,
>        ! sets reasonable values for all other thresholds.
>        EPS_DEFAULT 1.0E-10 
>        ! used for MD, the method used to generate the initial guess.
>        EXTRAPOLATION ASPC 
>        EXTRAPOLATION_ORDER 4
>     &END
> 
>     &POISSON
>        PERIODIC XYZ ! the default, gas phase systems should have 'NONE' and a wavelet solver
>     &END
>     &PRINT
>      ! output atomic charge
>      &MULLIKEN 
>        ! FILENAME ${SYSTEM}
>        &EACH
>             MD 10
>        &END EACH
>      &END MULLIKEN
>      ! output others 
>     &END
>     ! use the OT METHOD for robust and efficient SCF, suitable for all non-metallic systems.
>     &SCF                              
>       SCF_GUESS RESTART !!!#####ATOMIC ! can be used to RESTART an interrupted calculation
>       MAX_SCF 1000
>       EPS_SCF 1.0E-7 
>       &OUTER_SCF ! repeat the inner SCF cycle 10 times
>         MAX_SCF 10
>         EPS_SCF 1.0E-7
>       &END
> 
>       &OT ON
>         MINIMIZER DIIS
>       &END OT
> 
> 
> 
>     &END SCF
> 
>     ! specify the exchange and correlation treatment
>     &XC
>       ! use a PBE functional 
>       &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>       ! adding Grimme's D3 correction (by default without C9 terms) 
>       &VDW_POTENTIAL
>          POTENTIAL_TYPE PAIR_POTENTIAL 
>          &PAIR_POTENTIAL
>             PARAMETER_FILE_NAME dftd3.dat
>             TYPE DFTD3
>             REFERENCE_FUNCTIONAL PBE
>          &END
>       &END VDW_POTENTIAL
> 
>       &XC_GRID
>          XC_SMOOTH_RHO NN50
>          XC_DERIV NN50_SMOOTH
>       &END
> 
>     &END XC
>   &END DFT
> 
>  
>   ! description of the system
>   &SUBSYS
>     &CELL 
>       ! unit cells that are orthorhombic are more efficient with CP2K
>       ABC [angstrom] 12.0944890976000003 10.4741353988999997 16.2000007629000002
>     &END CELL
> 
>     ! atom coordinates can be in the &COORD section,
>     ! or provided as an external file.
>     &TOPOLOGY
>       COORD_FILE_NAME MX-wt.xyz 
>       COORD_FILE_FORMAT XYZ
>     &END
> 
>     ! MOLOPT basis sets are fairly costly,
>     ! but in the 'DZVP-MOLOPT-SR-GTH' available for all elements
>     ! their contracted nature makes them suitable
>     ! for condensed and gas phase systems alike.
> 
>     &KIND C
>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND Ti
>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND H
>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-MOLOPT-SR-GTH 
>       POTENTIAL GTH-PBE
>     &END KIND
>     &KIND Li
>       BASIS_SET DZVP-MOLOPT-SR-GTH
>       POTENTIAL GTH-PBE
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> 
> -----------------------
> 
> 
> 
> 
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> <eq.inp><MX-wt.xyz>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas.kuehne at upb.de
+49/(0)5251/60-5726

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