Dear Anadani, > I am performing an AIMD simulation of metallic alloys and > encountering huge pressure(~50 to -50 Kbar) fluctuations,
It may be normal depending on how many atoms you are using in your system. In MD simulation, temperature and pressure are measured in ensemble average. If you do not have enough atoms in your system, say under 100 atoms, you must 'average' physical/chemical quantities over many time steps. This is the Ergodic theorem. > 2024/03/16 20:17、Jayraj Anadani <jayrajanad...@spuvvn.edu>のメール: > > hello Paulatto, > but in cell_dynamics all options for pressure control are for vc-md and > vc-relax. and i want to control pressure during ion_temperature=reduce-T > option. > _______________________________________________ > 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 users@lists.quantum-espresso.org > 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 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
