QHA-LD with phonons from entire Brillouin zone
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Dear Alessandro,
dear crystal-developers,do I understand correctly that the QHA in crystal is based on gamma-point phonons only?
Thank you!
Kind regards,
Georg -
Dear Georg,
It is correct. Note that of course if you build a supercell, band folding will bring back at Gamma phonons that would be formally assigned to other k points, which in the end allows for QHA calculations also with phonons out of Gamma.
For instance with something like:
SUPERCEL 2 0 0 0 2 0 0 0 2 QHA ENDyou would be building a 2x2x2 supercell (relative to the primitive one), and performing a QHA on it (i.e. from harmonic frequencies computed on the supercell, and thus equivalent to phonons at 8 k points).
Hope this sheds some light on the matter,
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Dear Alessandro,
thank you for this explanation!
Kind regards,
Georg
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