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,
Max atoms/species
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Max atoms/species
Laura Caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo
Ph.D. Student
Université Catholique de Louvain
https://uclouvain.be/fr/repertoires/laura.caputo
- Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Max atoms/species
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
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/
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/