[CP2K-user] [CP2K:21044] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)

[Michela Benazzi]

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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