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

[Travis]

Hi,

&SCF
 ...
    &SMEAR  T
      METHOD  FERMI_DIRAC
      ELECTRONIC_TEMPERATURE  300
    &END SMEAR
 ...
&END SCF

-T

On Friday, October 11, 2019 at 12:58:02 PM UTC-3, Jiapeng Liu wrote:
>
> 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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