Max atoms/species

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Laura Caputo
Posts: 88
Joined: Sun Apr 11, 2021 3:02 pm

Max atoms/species

Post by Laura Caputo » 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,
Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo

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Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Max atoms/species

Post by Daniele Varsano » Mon Apr 11, 2022 11:06 am

Dear Laura,
Max atoms/species indicated the max number of atoms per species.
The atomic position matrix is then dimensioned as: atom_pos(3,n_atoms_species_max,n_atomic_species)
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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