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

[Travis]

Hi,

For an insulator, you do not need kpoints (supposing you use a supercell 
with sides of 1 nm or greater), smearing, or mixing. Though these things 
shouldn't prevent convergence. You only listed Li in &KINDS, so I thought 
you were still doing calculations on the metal. You can try the OT method 
as well by deleting the mixing and kpoint sections in your input and 
swapping from standard to OT in the diagonalization section.

&SCF
 &DIAGONALIZATION
  ALGORITHM OT
 &END DIAGONALIZATION
&END SCF

-T

On Friday, October 11, 2019 at 1:32:03 PM UTC-3, Jiapeng Liu wrote:
>
> Hi Travis,
>
> Thanks for your suggestion, but it does not work. The SCF does not 
> converge even after 150 steps. May I ask why should we switch SMEAR on? I 
> thought it is necessary for metal, but here is an insulator, it is Li 
> conducting but not electron conductive. Thanks for your help.
>
> Regards,
> Jiapeng
>
> On Saturday, October 12, 2019 at 12:08:38 AM UTC+8, Travis wrote:
>>
>> 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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