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

Matt W mattwa... at gmail.com
Thu Jun 20 12:27:03 UTC 2019


I may be totally wrong (likely) but I didn't think that (correct) stress 
tensor was available for QMMM.

Matt

On Thursday, June 20, 2019 at 1:17:25 PM UTC+1, SUNG-SIK wrote:
>
> 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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