<html><head><meta http-equiv="Content-Type" content="text/html; charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Zhijian, <div class=""><br class=""></div><div class="">yes PADE refers to a Paderborn fit of the well known PW92 LDA XC functional. </div><div class="">Since using the regular ANNEALING statement the velocities are rescaled, this </div><div class="">inherently is not compatible with any thermostat! After some time you will recognize </div><div class="">that the thermostat will desperately induce kin. energy to compensate for the </div><div class="">rescaled velocities to maintain the initial set external temperature. Hence, please </div><div class="">use TEMPERTURE_ANNEALING, which, however, rescales the external temperature </div><div class="">within the thermostat instead of the velocities (T ~ v^2). </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 11.03.2021 um 04:27 schrieb zhijian fu <<a href="mailto:jian...@gmail.com" class="">jian...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Dear Marcella,</div><div class="">Thanks for your reply!</div><div class="">I have used VASP for doing AIMD simulations, the CP2K input parameter comes from the VASP input file.</div><div class="">Because VASP NPT simulation is not stable, I want to use CP2K NPT ensemble for doing AIMD simulations.</div><div class="">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 class="">In fact, the PAW energy cutoff for VASP is 400 eV, and I change the cutoff for CP2K calculation (in attachment).</div><div class="">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 class="">I don't know how to set input for annealing temperature, annealing velocity, and thermostat.</div><div class="">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 class="">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 class="">phonon density of states at 300 K.</div><div class="">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 class="">And how to set input file for annealing temperature, annealing velocity, and thermostat?</div><div class="">Thanks,</div><div class="">Zhijian</div><br class=""><div class=""><br class="webkit-block-placeholder"></div>
-- <br class="">
You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class="">
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/11a50782-6e7c-47d9-b93c-5cf6adffd3f6n%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/11a50782-6e7c-47d9-b93c-5cf6adffd3f6n%40googlegroups.com</a>.<br class="">
<span id="cid:d9fa3065-4aa9-46da-949b-868cc5605706"><ysz.inp></span></div></blockquote></div><br class=""></div></body></html>