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

zhijian fu jian... at gmail.com
Thu Mar 11 03:27:47 UTC 2021

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?

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210310/197b4fa9/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ysz.inp
Type: chemical/x-gamess-input
Size: 2330 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210310/197b4fa9/attachment.inp>

More information about the CP2K-user mailing list