Dear Siesta Users, Could anyone please let me know how to do a constant pressure molecular dynamics calculation?
I have tried MD.TypeOfRun CG MD.TargetPressure 10.0 GPa %block MD.TargetStress -1.0 0.0 0.0 0.0 0.0 0.0 %endblock MD.TargetStress MD.VariableCell T I have also tried MD.TypeOfRun ParrinelloRahman MD.TargetPressure 10.0 GPa The result is that the pressure and volume changes - the pressure is never constant. Is there a way to keep the P constant. i.e. to do MD at a constant applied pressure??? I aprreciate any help on this. Thanks. Best Regards Kausala
