Hi Anik, firts you have to equilibrate a liquid at a temperature high enough (this depends on the fusion temp of your system, take 30% more). For this you can use pwscf, with calculation_kind = "md", and set the time step dt, the number of md steps nsteps, ion_dynamics (I usually use verlet), the thermostat ion_temperature (usually a use rescaling), set the temperature of equilibration tempw (for SiO2 I use 2000K) tolp (which is the tolerance for temperature variation, usually I set 100K for high temperature equilibration) . Then you can use the input variables of namelist IONS to anneal since 300K or 0K. Refer to pwscf input parameters ( http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html ) for more details.
cheers Layla cheers Layla 2013/10/14 Anik Shrivastava <anikshrivastava05 at gmail.com> > Dear all > can any one tell how can i anneal and quench a binary or ternary > system e.g. Fe80B20 or Fe71B10Si19, i am asking about bulk metallic > glass to get structural change information. > > > Anik shrivastava > Senior Research Fellow > Naval Materials Research Lab,DRDO > Mumbai-400085 > India > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/45a3ece5/attachment.html
