[CP2K-user] [CP2K:21070] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)

[Frederick Stein]

Hi Michela,
Yes, unfortunately, some combinations are either not implemented or well 
tested with 2D-periodic systems. Either employ numerical stress tensors or 
treat your system as 3D-periodic. In the latter case, you should set the 
CONSTRAINT keyword in the MOTION/CELL_OPT section.
Best,
Frederick

Michela Benazzi schrieb am Dienstag, 21. Januar 2025 um 19:10:12 UTC+1:

> 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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