[CP2K-user] [CP2K:21042] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)

[Frederick Stein]

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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