Checking the databases inside SAVE

[nthiliniek]

Hello,

Once I created the SAVE folder, I used yambo -D command to view the information inside the folders. It gave this:
[RD./SAVE//ns.db1]--------------------------------------------------------------
Bands : 345
K-points : 5
G-vectors : 1667175 [RL space]
Components : 208436 [wavefunctions]
Symmetries : 2 [spatial+T-reV]
Spinor components : 1
Spin polarizations : 1
Temperature : 0.025852 [eV]
Electrons : 576.0000
WF G-vectors : 219809
Max atoms/species : 42
No. of atom species : 3
Exact exchange fraction in XC : 0.000000
Exact exchange screening in XC : 0.000000
Magnetic symmetries : no
- S/N 004518 ---------------------------------------------- v.05.00.04 r.19595 -
[RD./SAVE//ns.wf]---------------------------------------------------------------
Fragmentation : yes
Bands in each block : 345
Blocks : 1
- S/N 004518 ---------------------------------------------- v.05.00.04 r.19595 -
[RD./SAVE//ns.kb_pp_pwscf]------------------------------------------------------
Fragmentation : yes
- S/N 004518 ---------------------------------------------- v.05.00.04 r.19595 -

What does "Max atoms/species" mean? I have 72 atoms in the system with three atomic species. But It says 42. Could you please clarify this? Here I attach the two input files. I use Quantum espresso 7.0 and Yambo 5.0.4 version.

Thank you

[Daniele Varsano]

Dear Niranji,

this is the max number of atoms of the same species, in your input this is the oxygen (42 atoms).

Best,
Daniele

[nthiliniek]

Dear Daniele,

Thanks so much for the quick reply.