[QE-users] Linear response after HSE

[Corina Urdaniz]

Dear all,

I've tried running hp.x after HSE, and I haven't had any luck. So I did a
linear response, using the ground state of HSE, but the results don't look
right. Basically my question is: is it correct to make a linear response
after HSE? Maybe I am forgetting some important physical concept.

More details: I tried it in two different systems: V-H (dimer) and a
molecule in vacuum. In both, I did a linear response using the ground state
from GGA and from HSE. The results from GGA are expected, but in the case
of HSE when I plot the number of occupations vs. alpha, I get 2 lines that
are parallel or do not intersect at alpha.

Thank you very much, I appreciate any comment that can help me understand
what is going on.


Corina Urdaniz
IBS Center for Quantum Nanoscience
Seoul, South Korea
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