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
Hybrid functionals with tetrahedron method
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Hybrid functionals with tetrahedron method
Last edited by magal on Thu Feb 14, 2013 2:15 pm, edited 1 time in total.
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Hybrid functionals with tetrahedron method
1. The calculation goes with the default value (1).
2. ISMEAR>=0 means 0,1,...N.
2. ISMEAR>=0 means 0,1,...N.
Last edited by admin on Fri Feb 15, 2013 4:14 pm, edited 1 time in total.