[CP2K-user] [CP2K:14929] Annealing for obtaining the structure of material by AIMD simulation？

[Thomas Kühne]

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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