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Dear Abinit users

I am trying to understand the abinit tutorial lesson on response function calculation 1 , "The ground state geometry of AlAs". In the input file trf1_1.in available in abinit/tests/tutorespfn/Input, the "nband" input variable has value as 4. I don't understand how the "nband" value was chosen as 4.

Can someone help me in this regard.
Any comments on my doubt are highly appreciated.

Thanks in advance
Seba

Hi Seba,

the code will give you a default number of bands which is number of electrons / 2 (for spin) + 10% or so. Here we set it by hand to get only the occupied bands (for an insulator this is fine). The number of valence electrons are 3 and 5 for the 2 species, so 8 / 2 = 4

mverstra wrote:Hi Seba,

the code will give you a default number of bands which is number of electrons / 2 (for spin) + 10% or so. Here we set it by hand to get only the occupied bands (for an insulator this is fine). The number of valence electrons are 3 and 5 for the 2 species, so 8 / 2 = 4

hai mverstra,

Thank you for clarifying my doubt.

Regards
Seba