Hybrid functionals with tetrahedron method

Queries about input and output files, running specific calculations, etc.


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magal
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Hybrid functionals with tetrahedron method

#1 Post by magal » 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
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

#2 Post by admin » Fri Feb 15, 2013 4:14 pm

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

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