[CP2K-user] [CP2K:18802] Annealing for obtaining the structure of material by AIMD simulation？

[Moon Moon]

Dear Thomas Kühne ,

I want to achieve annealing and set parameters like the following. Are 
there some things necessary to revise ? 

&MD
        ENSEMBLE  LANGEVIN 
        TEMPERATURE 5000
        TIMESTEP    0.5
        STEPS       500
        &LANGEVIN
          GAMMA 0.003             
        &END LANGEVIN
        TEMPERATURE_ANNEALING  0.9    

Best wishes,
Yue Qiang

在2021年4月1日星期四 UTC+9 19:27:15<Thomas Kühne> 写道：

> Dear Zhijian, 
>
> yes PADE refers to a Paderborn fit of the well known PW92 LDA XC 
> functional. 
> Since using the regular ANNEALING statement the velocities are rescaled, 
> this 
> inherently is not compatible with any thermostat! After some time you will 
> recognize 
> that the thermostat will desperately induce kin. energy to compensate for 
> the 
> rescaled velocities to maintain the initial set external temperature. 
> Hence, please 
> use TEMPERTURE_ANNEALING, which, however, rescales the external 
> temperature 
> within the thermostat instead of the velocities (T ~ v^2). 
>
> Best, 
> Thomas
>
> Am 11.03.2021 um 04:27 schrieb zhijian fu <jian... at gmail.com>:
>
> Dear Marcella,
> Thanks for your reply!
> I have used VASP for doing AIMD simulations, the CP2K input parameter 
> comes from the VASP input file.
> Because VASP NPT simulation is not stable, I want to use CP2K NPT ensemble 
> for doing AIMD simulations.
> As you suggested, I change a small system (ZrO2)26(Y2O3)3, and the system 
> has 93 atoms and about 10 angstroms per side.
> In fact, the PAW energy cutoff for VASP is 400 eV, and I change the cutoff 
> for CP2K calculation (in attachment).
> In the input set of CP2K, the basis set and potential is DZVP-GTH-PADE, 
> does the DZVP-GTH-PADE belong to LDA ?
> I don't know how to set input for annealing temperature, annealing 
> velocity, and thermostat.
> In fact, I want to anneal from melting state (1200 K) to 900 K with about 
> the annealing velocity 300K/1.5ps (2*10^14 K/s),
> and then do NVT ensemble simulation at 900 K from the structure of the NPT 
> (1200 ->900 K NPT simulations), until reach 300 K, and then calculate the
> phonon density of states at 300 K.
> That is NPT( 1200->900 K), and then NVT(900 K), and NPT(900->600 K), and 
> then NVT(600 K), and NPT(600-300 K), and then NVT(300 K) simulations.
> And how to set input file for annealing temperature, annealing velocity, 
> and thermostat?
> Thanks,
> Zhijian
>
>
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