[QE-users] Ensemble_DFT simulation

[KRISHNENDU MUKHERJEE]

Dear expert, 

I determined the lattice constant of Cu from pw.x calculations. Further, considering the thermal expansion co-efficient of Cu I determined the lattice constant at 300K. However, when I did ensemble_DFT simulation of the structure at 300K the pressure is above 600 GPa. Can you please let me know why is the pressure so high? Even if the lattice constant is off by, for example, +/- 0.1 Angstrom, the pressure should not be that high, isn’t it? Is it due to the way the emass_cutoff is preconditioned, that we are noticing this high pressure? 

Regards, 
Krishnendu 




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