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

SUNG-SIK toda... at gmail.com
Thu Jun 20 12:17:24 UTC 2019


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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190620/c120c14b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: FORCE2.EVAL
Type: application/octet-stream
Size: 3113 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190620/c120c14b/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: NPT.inp
Type: chemical/x-gamess-input
Size: 947 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190620/c120c14b/attachment.inp>


More information about the CP2K-user mailing list