Max atoms/species
Posted: Mon Apr 11, 2022 10:01 am
Hello,
I have converted a qe calculation to yambo and all the parameters in the conversion seem correct (lattice parameters, number of electrons etc.).
I have 48 atoms in my cell and I noticed that in 'Max atoms/species' 36 is reported, why is that? Is this related to the maximum number of one of the species of atoms, instead of the maximum atoms? (which, in this case, it's the correct number)
I have done some calculations with this pwx file and everything seems correct, also the band gap from KS calculation is the same.
Sincerely,
I have converted a qe calculation to yambo and all the parameters in the conversion seem correct (lattice parameters, number of electrons etc.).
I have 48 atoms in my cell and I noticed that in 'Max atoms/species' 36 is reported, why is that? Is this related to the maximum number of one of the species of atoms, instead of the maximum atoms? (which, in this case, it's the correct number)
I have done some calculations with this pwx file and everything seems correct, also the band gap from KS calculation is the same.
Sincerely,