Dear Jahid Hasan I don't use cp.x and the following are just general notes for users. In the Parrinello-Rahman method, we can define a fictional "temperature" for the cell. Refer to equation (3) in the article [1]. The third term on the right-hand side corresponds to the kinetic energy of the cell. As a result, we can determine the "cell temperature." You can also control it using an appropriate temperature control method. The cell temperature is not a true measure of temperature, but can be adjusted to reach a stable state gradually.
[1] M. Parrinello and A. Rahman, Phys. Rev. Lett. 45 (1980) 1196. > 2024/06/09 6:10、Md. Jahid Hasan Sagor <[email protected]>のメール: > > Hi, > > To extract lattice parameters of Si/GaAs at finite temperature, we can apply > NPT (vc-cp) using CPMD. My question is, do we have to set the desired finite > temperature at both of &ION and &CELL card? > > To me, Only set temperature under &ION card should be enough, as I am > thinking only ion is the physical quantities. Do you have other opinions for > this? > > I tried NPT for Silicon and after 60000 steps, I have found that CELL > temperature is not converging at the set temperature under &CELL card, but > &ION temperature converged within 3000 steps. > > Please advise me if I am wrong. > > Thank you > > Best > Md Jahid Hasan > PhD Student > Mechanical Engineering > University of Maine > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 [email protected], [email protected] https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
