<br /><span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; white-space: nowrap;">Dear Thomas Kühne</span> ,<div><br /></div><div>I want to achieve annealing and set parameters like the following. Are there some things necessary to revise ? </div><div><br /><div>&MD<br /> ENSEMBLE LANGEVIN <br /> TEMPERATURE 5000<br /> TIMESTEP 0.5<br /> STEPS 500<br /> &LANGEVIN<br /> GAMMA 0.003 <br /> &END LANGEVIN<br /> TEMPERATURE_ANNEALING 0.9 </div><div><br /></div><div>Best wishes,</div><div>Yue Qiang<br /><br /></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年4月1日星期四 UTC+9 19:27:15<Thomas Kühne> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space">Dear Zhijian, <div><br></div><div>yes PADE refers to a Paderborn fit of the well known PW92 LDA XC functional. </div><div>Since using the regular ANNEALING statement the velocities are rescaled, this </div><div>inherently is not compatible with any thermostat! After some time you will recognize </div><div>that the thermostat will desperately induce kin. energy to compensate for the </div><div>rescaled velocities to maintain the initial set external temperature. Hence, please </div><div>use TEMPERTURE_ANNEALING, which, however, rescales the external temperature </div><div>within the thermostat instead of the velocities (T ~ v^2). </div><div><br></div><div>Best, </div><div>Thomas</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 11.03.2021 um 04:27 schrieb zhijian fu <<a href data-email-masked rel="nofollow">jian...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Dear Marcella,</div><div>Thanks for your reply!</div><div>I have used VASP for doing AIMD simulations, the CP2K input parameter comes from the VASP input file.</div><div>Because VASP NPT simulation is not stable, I want to use CP2K NPT ensemble for doing AIMD simulations.</div><div>As you suggested, I change a small system (ZrO2)26(Y2O3)3, and the system has 93 atoms and about 10 angstroms per side.</div><div>In fact, the PAW energy cutoff for VASP is 400 eV, and I change the cutoff for CP2K calculation (in attachment).</div><div>In the input set of CP2K, the basis set and potential is DZVP-GTH-PADE, does the DZVP-GTH-PADE belong to LDA ?</div><div>I don't know how to set input for annealing temperature, annealing velocity, and thermostat.</div><div>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),</div><div>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</div><div>phonon density of states at 300 K.</div><div>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.</div><div>And how to set input file for annealing temperature, annealing velocity, and thermostat?</div><div>Thanks,</div><div>Zhijian</div><br><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
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