[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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