[CP2K-user] [CP2K:21046] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)

[Frederick Stein]

Hi Michela,
Correct. CP2K defines default values for most input keywords. The default 
value for CUTOFF is 280 Ry by the way. In the manual, the defaults are 
provided in the format "<keyword>: <type of keyword> = <default value>".
Thus, you should always set the PERIODIC keyword.
Best,
Frederick

Michela Benazzi schrieb am Mittwoch, 15. Januar 2025 um 18:50:36 UTC+1:

> Hi Frederick, thank you for your response! However, I do not have an 
> active POISSON keyword/section. Are you saying that the POISSON solver is 
> being used anyways?
>
> Michela
>
> On Tuesday, January 14, 2025 at 9:30:52 AM UTC-5 Frederick Stein wrote:
>
>> Dear Michela,
>> By default, the Poisson solver assumes 3D-periodic systems (compare the 
>> manual 
>> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html).
>> Best,
>> Frederick
>>
>> Michela Benazzi schrieb am Dienstag, 14. Januar 2025 um 15:29:12 UTC+1:
>>
>>> Hello everyone,
>>>
>>> I am getting this error:
>>> *** WARNING in pw_env_methods.F:742 :: The selected periodicities in the 
>>> *** *** sections &CELL and &POISSON do not match
>>>
>>> However, if you view my input file *below*, you will be able to see 
>>> that I do not have an active POISSON section. SCF steps are converging as 
>>> normal and my job is going through, so I am not quite sure if I should be 
>>> worried or disregard the error. I would appreciate any help with 
>>> interpreting it! Thank you kindly,
>>>
>>> Michela
>>>
>>>  &GLOBAL
>>>    PROJECT_NAME 24h
>>>    RUN_TYPE MD
>>>    PRINT_LEVEL  LOW
>>>    SAVE_MEM  T
>>>    PREFERRED_DIAG_LIBRARY ScaLAPACK
>>>  &END GLOBAL
>>>  
>>>  &MOTION
>>>    &MD
>>>      ENSEMBLE  NPT_I
>>>      STEPS  25000
>>>      TIMESTEP     0.5
>>>      TEMPERATURE     1.2+03
>>>      &BAROSTAT
>>>        PRESSURE     1.0100000000000000E+00
>>>        TIMECON 50
>>>        &THERMOSTAT
>>>          TYPE  NOSE
>>>          &NOSE
>>>          TIMECON 50
>>>          &END NOSE
>>>        &END THERMOSTAT
>>>      &END BAROSTAT
>>>      &THERMOSTAT
>>>        TYPE  NOSE
>>>        &NOSE
>>>          TIMECON 50
>>>        &END NOSE
>>>        REGION  GLOBAL
>>>      &END THERMOSTAT
>>>    &END MD
>>>    
>>>    &PRINT
>>>      &TRAJECTORY  SILENT
>>>        &EACH
>>>          MD  1
>>>        &END EACH
>>>      &END TRAJECTORY
>>>      &CELL  SILENT
>>>        &EACH
>>>          MD  1
>>>        &END EACH
>>>      &END CELL
>>>      &VELOCITIES  SILENT
>>>        &EACH
>>>          MD  1
>>>        &END EACH
>>>      &END VELOCITIES
>>>      &FORCES  SILENT
>>>        &EACH
>>>          MD  1
>>>        &END EACH
>>>      &END FORCES
>>>      &RESTART  SILENT
>>>        &EACH
>>>          MD  1
>>>        &END EACH
>>>      &END RESTART
>>>    &END PRINT
>>>  &END MOTION
>>>  
>>>  
>>>  &FORCE_EVAL
>>>    METHOD  QS
>>>    STRESS_TENSOR  ANALYTICAL
>>>    &DFT
>>>      BASIS_SET_FILE_NAME /opt/cp2k/data/BASIS_MOLOPT
>>>      POTENTIAL_FILE_NAME /opt/cp2k/data/POTENTIAL
>>>      &SCF
>>>        MAX_SCF  300
>>>        EPS_SCF     1.0000000000000002E-06
>>>        SCF_GUESS  ATOMIC
>>>        ADDED_MOS  60
>>>        &DIAGONALIZATION  T
>>>          ALGORITHM  STANDARD
>>>        &END DIAGONALIZATION
>>>        &SMEAR  T
>>>          METHOD  FERMI_DIRAC
>>>          ELECTRONIC_TEMPERATURE     1.2000E+03
>>>        &END SMEAR
>>>        &MIXING  T
>>>          METHOD  BROYDEN_MIXING
>>>          ALPHA   5.0000000000000002E-02
>>>        &END MIXING
>>>        &PRINT
>>>          &RESTART  OFF
>>>          &END RESTART
>>>        &END PRINT
>>>      &END SCF
>>>      &QS
>>>        EPS_DEFAULT     1.0000000000000000E-10
>>>        EXTRAPOLATION  PS
>>>        METHOD  GPW
>>>      &END QS
>>>      &MGRID
>>>        NGRIDS  5
>>>        CUTOFF     6.0000000000000000E+02
>>>      &END MGRID
>>>      &XC #should I add cutoffs?
>>>        &XC_FUNCTIONAL  PBE
>>>        &END XC_FUNCTIONAL
>>>      &END XC
>>>    &END DFT
>>>    &SUBSYS
>>>      &CELL
>>>        A     11.452 0 0
>>>        B     0 11.452 0
>>>        C     0 0 34.356
>>>        PERIODIC  XY
>>>      &END CELL
>>>      &KIND Al
>>>        BASIS_SET SZV-MOLOPT-SR-GTH
>>>        ELEMENT Al
>>>        POTENTIAL GTH-PBE-q3
>>>      &END KIND
>>>      &TOPOLOGY
>>>        COORD_FILE_NAME 64Al.xyz
>>>        COORD_FILE_FORMAT  XYZ
>>>        NUMBER_OF_ATOMS  64
>>>      &END TOPOLOGY
>>>    &END SUBSYS
>>>  &END FORCE_EVAL
>>>
>>

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