[Pw_forum] HSE Si Lattice Parameter

[Khara, Galvin]

Hey,


I've tried to calculate the lattice parameter of silicon using the HSE hybrid in qe, however, when I do a number of scf simulations at various lattice parameters, the value I get which minimises the total energy is 10.22500 Ry, however, the stress value for this simulation is actually extremely high, -5.44 kbar. Infact, I find that the lowest stress value is either 10.20 (1.60 kbar), this is still a high stress. Could anybody help explain this, or if they have encountered the same thing? Has the HSE been properly implemented within espresso?



Galvin,
PhD student,
University College London
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