Dear users and developers, Are there any tricks for running an NPT ensemble with pw.x (vc-md) for high-temperatures? I do not have problems with 300-350-400K (reaching minimum Etot+Ekin fluctuations after a reasonable amount of steps) but cannot reach it for 600K. Below I show the basic input parameters used.
Thank you for any suggestions! &CONTROL restart_mode = 'restart' calculation = 'vc-md' nstep = 1000 dt = 60 ! 3fs, 1/10 of the highest vibration T ! verbosity = 'high' wf_collect = .true. pseudo_dir = '.' / &SYSTEM [all good] nosym = .True. / &ELECTRONS [all defaut] / &IONS ion_velocities = 'default' tempw = 600 ion_dynamics = 'beeman' pot_extrapolation = 'atomic' ! 1st, 2nd order from prev step, no gain wfc_extrapolation = 'none' ! 1st, 2nd order from prev step, no gain ! remove_rigid_rot = .True. trick for not big enough supercells ion_temperature = 'rescaling' tolp = 10 nraise = 1 refold_pos = .True. / &CELL cell_dynamics = 'pr' ! Parrinello-Rahman, also Wentzcovitch 'w' is avail ! wmass - fictitious cell mass, see default for 'pr' or 'w' cell_factor = 2 / ATOMIC_SPECIES ... ATOMIC_POSITIONS crystal ... K_POINTS automatic [converged grid tested to give accurate cell stresses] -- Best wishes, Al., phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
_______________________________________________ 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
