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General Questions and Answers / PBE GGA with SG 15 basis set Vs. HSE06
« on: October 22, 2018, 20:40 »
Greetings All,
I am using the PerdewBurke-Ernzerhof (PBE) parametrization of GGA with SG 15 basis set to calculate the electronic and phonon bandstructure of a crystal. While doing so it was mentioned to me that PBE is an unusual choice for simulating correct bandstructure. I understand that PBE GGA underestimates the bandgap and we need meta-GGA to predict the bandgap with more accuracy.
"Even more confusing is the choice of the functional: first PBE is mentioned, then the authors claim that they use meta-GGA to fix the energy gap problem.Since the calculations are performed for a crystal it is not entirely clear for what PBE was used." - This is the exact comment.
I have seen recent papers in well reputed Journals that have used PBE GGA to simulate bandstructure for crystals.
Can PBE-GGA with SG15 basis not be used for a crystal structure? How does it compare with something like a HSE06 ?
Thank you for your time and looking forward to your reply.
I am using the PerdewBurke-Ernzerhof (PBE) parametrization of GGA with SG 15 basis set to calculate the electronic and phonon bandstructure of a crystal. While doing so it was mentioned to me that PBE is an unusual choice for simulating correct bandstructure. I understand that PBE GGA underestimates the bandgap and we need meta-GGA to predict the bandgap with more accuracy.
"Even more confusing is the choice of the functional: first PBE is mentioned, then the authors claim that they use meta-GGA to fix the energy gap problem.Since the calculations are performed for a crystal it is not entirely clear for what PBE was used." - This is the exact comment.
I have seen recent papers in well reputed Journals that have used PBE GGA to simulate bandstructure for crystals.
Can PBE-GGA with SG15 basis not be used for a crystal structure? How does it compare with something like a HSE06 ?
Thank you for your time and looking forward to your reply.