[CP2K-user] SCF does not converge for 1st step

[Jiapeng Liu]

For your reference, the basis set I used is DZVP-MOLOPT-SR-GTH and 
potential is GTH-PBE. Thanks for any help.

On Friday, October 11, 2019 at 11:54:39 PM UTC+8, Jiapeng Liu wrote:
>
> Dear CP2K users,
>
> I am just learning CP2k now and I wanna use CP2K to optimize a Li solid 
> state electrolyte. The problem is that the SCF run does not converge for 
> the first step even after 180 scf steps. I am wondering if this is ok for 
> the continue calculations or there is something wrong with my parameter 
> setting. Can you kindly help me have a look. The input file is like 
> following
>
> &GLOBAL
>   PROJECT_NAME relax
>   RUN_TYPE GEO_OPT
>   PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
>   &GEO_OPT
>     MAX_ITER  200
>     OPTIMIZER CG
>     MAX_DR    1.0E-3
>     MAX_FORCE 4.5E-4
>     RMS_DR    1.0E-3
>     RMS_FORCE 3.0E-4
>   &END
> &END MOTION
>
> &FORCE_EVAL
>   METHOD QS
>   STRESS_TENSOR ANALYTICAL
>   &DFT
>     CHARGE 0
>     MULTIPLICITY 1
>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
>
>     &MGRID
>       NGRIDS 5
>       CUTOFF 600
>       REL_CUTOFF 80
>     &END MGRID
>
>     &QS
>       METHOD GPW ! to optimize the geometry the GPW method will be used
>       EPS_DEFAULT 1.0E-12
>       EXTRAPOLATION USE_GUESS
>     &END QS
>
>     &SCF
>       MAX_SCF 200
>       EPS_SCF 1.0E-6
>       SCF_GUESS RESTART
>       ADDED_MOS  200
>       &MIXING T
>         METHOD BROYDEN_MIXING
>         ALPHA   0.4
>         NMIXING  5
>         NBUFFER  8
>       &END MIXING
>     &END SCF
>
>     &XC
>       FUNCTIONAL_ROUTINE NEW
>       DENSITY_CUTOFF  1.0E-12
>       GRADIENT_CUTOFF 1.0E-12
>       TAU_CUTOFF      1.0E-12
>       &XC_FUNCTIONAL
>         &PBE  ! PBE exchange-correlation functional
>           PARAMETRIZATION ORIG
>         &END PBE
>       &END XC_FUNCTIONAL
>    &END XC
>    &POISSON
>      POISSON_SOLVER  PERIODIC
>      PERIODIC  XYZ
>    &END POISSON
>    &KPOINTS
>      SCHEME  GAMMA  2  2  2
>      FULL_GRID  .TRUE.
>    &END KPOINTS
>   &END DFT
>
>   &SUBSYS
>     &CELL
>       ABC .....
>       ALPHA_BETA_GAMMA  ..........
>       PERIODIC XYZ
>       MULTIPLE_UNIT_CELL  .....
>     &END CELL
>     &COORD
>       ...........
>     &END COORD
>
>     &KIND Li
>     ............
>     &END KIND
>   &END SUBSYS
>   &PRINT
>     &FORCES ON
>     &END FORCES
>   &END PRINT
> &END FORCE_EVAL
>
> and the first scf run is shown like this
>
>  SCF WAVEFUNCTION OPTIMIZATION
>
>   Step     Update method      Time    Convergence         Total energy    
> Change
>   
> ------------------------------------------------------------------------------
>      1 NoMix/Diag. 0.40E+00    2.2    33.06169264     -1105.3440392037 
> -1.11E+03
>      2 Broy./Diag. 0.40E+00    2.5    18.58674968     -1325.2412363377 
> -2.20E+02
>      3 Broy./Diag. 0.40E+00    2.5    13.64590095     -1613.5521238999 
> -2.88E+02
>      4 Broy./Diag. 0.40E+00    2.5     6.33206879     -1767.5043485819 
> -1.54E+02
>      5 Broy./Diag. 0.40E+00    2.5     3.10815819     -1788.5141959477 
> -2.10E+01
>      6 Broy./Diag. 0.40E+00    2.5     3.46033998     -1840.7455766805 
> -5.22E+01
>      7 Broy./Diag. 0.40E+00    2.5     2.74195755     -1831.3589058361  
> 9.39E+00
>    ......................
>    196 Broy./Diag. 0.40E+00    2.7     1.63271069     -1923.1236698860  
> 6.48E+00
>    197 Broy./Diag. 0.40E+00    2.7     1.72647036     -1924.2660229966 
> -1.14E+00
>    198 Broy./Diag. 0.40E+00    2.6     1.75474955     -1920.5269108168  
> 3.74E+00
>    199 Broy./Diag. 0.40E+00    2.6     1.57890425     -1926.1904852274 
> -5.66E+00
>    200 Broy./Diag. 0.40E+00    2.6     1.67473633     -1926.3874701171 
> -1.97E-01
>
> Thanks very much.
>
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