[CP2K-user] [CP2K:21068] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)

[Michela Benazzi]

 Hello Dr. Stein,

Thank you for the reminder. Just to update everyone on how I fixed it, my 
process was:

1. Trying IMPLICIT POISSON_SOLVER. That gave me this error: "No stress 
tensor is implemented for the implicit Poisson solver".
     > My first MD step converged, then the simulation crashed and I got 
this error. I unfortunately do need a stress tensor (I was using 
ANALYTICAL) because I will eventually increase the pressure of my unit cell 
after converging at 1 bar. So, I tried:
2. ANALYTIC POISSON_SOLVER (kept ANALYTICAL STRESS_TENSOR). The error was: 
" Stress Tensor not tested for 2D systems".
     > Even after checking CP2K source code, I was a bit confused. I am not 
sure if it is a CP2K limitation; I checked the papers linked under 
POISSON_SOLVER and I could not understand how to check for compatibility 
with different stress tensor. If anyone has a few minutes, I would love a 
tip!
3. ANALYTIC POISSON_SOLVER, NUMERICAL STRESS_TENSOR. Running smoothly with 
no errors.

Thank you kindly for your time!

Michela

On Wednesday, January 15, 2025 at 1:03:59 PM UTC-5 Frederick Stein wrote:

> 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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