Hybrid functionals with tetrahedron method
Posted: Thu Feb 14, 2013 2:15 pm
Dear All
I want to do a calculations os SnSe bulk material using hybrid functionals HSE. In my calculations I want to use tetrahedron method with Bl?chl corrections (ISMEAR = -5).
But when I run the calculation I'm obtaining such warning:
ALGO=A and IALGO=5X tend to fail with the tetrahedron method
(e.g. Bloechls method ISMEAR=-5 is not variational)
please switch to IMSEAR=0-n, except for DOS calculations
For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0
I HOPE YOU KNOW, WHAT YOU ARE DOING
And then program do a calculations.
My questions are:
1. Is the calculations done with ISMEAR=-5 or 0.
2. Should I use only Gaussian smearing?
Best regards,
Marta
I want to do a calculations os SnSe bulk material using hybrid functionals HSE. In my calculations I want to use tetrahedron method with Bl?chl corrections (ISMEAR = -5).
But when I run the calculation I'm obtaining such warning:
ALGO=A and IALGO=5X tend to fail with the tetrahedron method
(e.g. Bloechls method ISMEAR=-5 is not variational)
please switch to IMSEAR=0-n, except for DOS calculations
For DOS calculations use IALGO=53 after preconverging with ISMEAR>=0
I HOPE YOU KNOW, WHAT YOU ARE DOING
And then program do a calculations.
My questions are:
1. Is the calculations done with ISMEAR=-5 or 0.
2. Should I use only Gaussian smearing?
Best regards,
Marta