[CP2K:10755] Why doesn't the Cons Qty include the potential energy of shell (shell model) in NVE ensemble?

[zuohen... at gmail.com]

Dear Matthias,

Thank you for your reply.
Could I ask an another question? 
I found core-shell model should use a smaller time step (0.1 - 0.2fs). 
However the time step of some U2O simulation in cp2k test files is larger 
(0.5fs even 1fs). 
Is it because you use a heavier shell mass (MASS_FRACTION of O is 0.1) [1] 
and use a MAX_DISTANCE = 0.5 angstrom?
How do I determine the MAX_DISTANCE in my simulation of O2- and OH- ions 
with shell model?

Thank you very much~

Best wishes,
Zuoheng

[1] Devynck F, Iannuzzi M, Krack M. Frenkel pair recombinations in UO 2: 
importance of explicit description of polarizability in core-shell 
molecular dynamics simulations. Physical Review B, 2012, 85(18): 184103.

在 2018年9月19日星期三 UTC+2下午7:55:28，Matthias Krack写道：
>
> Dear Zuoheng
>
>  
>
> md_ener%epot contains the potential energy of all particles including the 
> shell particles.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *Von:* cp... at googlegroups.com <javascript:> <cp... at googlegroups.com 
> <javascript:>> *Im Auftrag von *zuoh... at gmail.com <javascript:>
> *Gesendet:* Mittwoch, 19. September 2018 17:15
> *An:* cp2k <cp... at googlegroups.com <javascript:>>
> *Betreff:* [CP2K:10755] Why doesn't the Cons Qty include the potential 
> energy of shell (shell model) in NVE ensemble?
>
>  
>
> Dear CP2K developers,
>
> I am sorry to disturb you. I have some questions.
> Recently I want to analyze whether the total energy is converged with 
> core-shell model in NVE ensemble. I didn't use extra thermostat for shell.
> I don't know why the Cons Qty energy = 
> md_ener%ekin+md_ener%epot+md_ener%ekin_shell but not including the 
> potential of shell? Is the Cons Qty the total energy? In NVE ensemble, 
> which energy should be constant? ekin+epot+ekin_shell+epot_shell or 
> ekin+epot+ekin_shell?
>
> Thank you very much~
>
> Best wishes,
> Zuoheng
>
> PS:The whole code of get_econs_nve function is following:
>
> SUBROUTINE get_econs_nve(md_env, md_ener, para_env)
>       TYPE(md_environment_type), POINTER                 :: md_env
>       TYPE(md_ener_type), INTENT(inout)                  :: md_ener
>       TYPE(cp_para_env_type), POINTER                    :: para_env
>
>       CHARACTER(LEN=*), PARAMETER :: routineN = 'get_econs_nve', routineP 
> = moduleN//':'//routineN
>
>       TYPE(force_env_type), POINTER                      :: force_env
>       TYPE(thermostat_type), POINTER                     :: 
> thermostat_coeff, thermostat_shell
>
>       NULLIFY (force_env, thermostat_coeff, thermostat_shell)
>
>       CALL get_md_env(md_env, force_env=force_env, thermostat_coeff=
> thermostat_coeff, &
>                       thermostat_shell=thermostat_shell)
>       md_ener%constant = md_ener%ekin+md_ener%epot+md_ener%ekin_shell
>
>       CALL get_thermostat_energies(thermostat_shell, md_ener%
> thermostat_shell_pot, &
>                                    md_ener%thermostat_shell_kin, para_env)
>       md_ener%constant = md_ener%constant+md_ener%thermostat_shell_kin+
> md_ener%thermostat_shell_pot
>
>    END SUBROUTINE get_econs_nve
>
>  
>
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