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

[Jiapeng Liu]

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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