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

Matt W mattwa... at gmail.com
Sat Oct 12 11:09:17 UTC 2019
Previous message (by thread): [CP2K-user] SCF does not converge for 1st step
Next message (by thread): [CP2K-user] system's center of mass drifting during BOMD NVT simulation
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
The standard setup is something like

&SCF
  SCF_GUESS RESTART
  EPS_SCF 1.0E-06
  MAX_SCF 20
  &OT ON
    MINIMIZER DIIS
    PRECONDITIONER FULL_ALL
    ENERGY_GAP 0.001
  &END OT
  &OUTER_SCF
    MAX_SCF 2
  &END OUTER_SCF
&END SCF


This restarts the SCF with a better preconditioner if it hasn't converged 
in 20 steps.

Matt

On Saturday, October 12, 2019 at 1:46:09 AM UTC+1, Jiapeng Liu wrote:
>
> Hi Travis,
>
> I am wondering if there are some parameters can help accelerate the scf 
> convergence? As I use the above setting with OT, after several steps the 
> scf becomes difficult to converge even if I set the SCF_EPS to 1E-5. Is it 
> fine to continue or are there any options. Thanks.
>
> Regards,
> Jiapeng
>
> 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.
>>>>>>
>>>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191012/781bc12f/attachment.htm>
Previous message (by thread): [CP2K-user] SCF does not converge for 1st step
Next message (by thread): [CP2K-user] system's center of mass drifting during BOMD NVT simulation
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
More information about the CP2K-user mailing list