[CP2K-user] [CP2K:21040] CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)

Michela Benazzi bnzmichela at gmail.com
Tue Jan 14 14:22:54 UTC 2025


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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