Dear SIESTA users, Is there a way to find the structure of a material at a certain pressure?
I tried using, MD. TypeOfRun ParrinelloRahman MD. VariableCell T MD. TargetPressure 10 GPa During the above calculation I noticed that the pressure changes but it varies from a +ve value to -ve value and then goes up and down again. Is there a way to fix the pressure? In addition to the above commands, I also tried using %block MD.TargetStress -1.0 -1.0 -1.0 0.0 0.0 0.0 %endblock MD.TargetStress ------------------------------------------------------------------------------------------------ [According to the manual, A uniaxial compressive stress of 2 GPa along the 100 direction would be given by MD.TargetPressure 2. GPa %block MD.TargetStress -1.0 0.0 0.0 0.0 0.0 0.0 %endblock MD.TargetStress] Thanks. Best Regards Kausala
