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

[Jiapeng Liu]

Hi Travis,

Thanks for your help. It is my mistake that listing only Li there. Actually 
I modified a bit to following and now it works. Thanks for your kind help.

Regards,
Jiapeng

&SCF
 &OT
  MINIMIZER DIIS
  PRECONDITIONER FULL_ALL
 &END OT
&END SCF


On Saturday, October 12, 2019 at 12:49:48 AM UTC+8, Travis wrote:
>
> 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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