Dear, I am doing MD calculation in QuantumEspresso-5.0.1, and have a question now... -------------------------------------------------------------------------------- ion_dynamics='verlet', ion_temperature='rescale-v', tempw= 300.D0, nraise=20, -------------------------------------------------------------------------------- the pressure "explose" -------------------------------------------------------------------------------- entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=******** 2.07818609 -0.00035530 -0.00032388 305711.68 -52.27 -47.64 -0.00035530 2.07808402 0.00031769 -52.27 305696.66 46.73 -0.00032388 0.00031769 2.07750616 -47.64 46.73 305611.66 -------------------------------------------------------------------------------- there is someone have the same problem? thanks in advance ======================== Sakhraoui Taoufik PhD student LMCN, MONASTIR, TUNISIA ======================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130503/ed4d3a53/attachment.html