Dear Aleksandra, > problems with 300-350-400K (reaching minimum Etot+Ekin fluctuations > after a reasonable amount of steps) but cannot reach it for 600K.
> dt = 60 ! 3fs, 1/10 of the highest vibration T You should try the calculation with smaller dt, such as dt = 10. At high temperature, the ions move first and there may be some problems in the convergence of the wavefunction. Also "1/10 of the highest vibration T" may not fine enough for the time-integration of ionic motions. Respectfully yours, 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
