[CP2K-user] question about the periodic condition in NPT_F with QMMM

[SUNG-SIK]

Hi all.

I am trying to calculate a certain system with NPT_F ensemble by QMMM 
method.

My Question is the options related to the periodicity and its meaning.

In NPT_F, the total cell volume (ABC vector) defined in &SUBSYS section is 
changed during simulation,

but the QM region defined in &QMMM >> &CELL may be fixed. ( when I saw the 
restart file, the CELL values did not changed.)

[Q1] When I use the smaller QM region then total cell, do I have to switch 
off the periodicity in &DFT>>&POISSON ?
such as 
'''
&DFT
    &POISSON
      PERIODIC                       NONE
      PSOLVER                        WAVELET
    &END POISSON
&END DFT
'''

[Q2] the PERIODIC keyword is also in &QMMM >> &CELL section. I knew that 
the &CELL section relate to the QM region.
then, does the value of PERIODIC have to be same the PERIODIC value in 
&DFT>>&POISSON ??

i'm very confused about that options.

i attached my current work input files. and I appreciate any comments.

SUNG-SIK LEE

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