My desktop is not strong enough to do HS06 geometrical optimization. So, I want to use the GGA-PBE functional to optimize the unit cell. Then use HSE06 functional in the property section(band structure and PDOS) to calculate those properties(picture added). I want to know if this is feasible.
Yun-Peng Wang
yes. The expansive HSE06 is usually used only for electronic structure, especially for correcting the size of the band gap.
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Naafis Ahnaf Shahed
Hi,
HSE06 is computationally expensive without a doubt but it would provide a better approximation while obtaining the ground state of a compound.
You can try to optimize the structure with an older functional like LDA or GGA-PBE/WC and then run that optimized structure using the HSE06 functional.
-Naafis
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