Dear Oscar,
the input file looks good to me. And as far as I know, 1 atom for fcc is
ok.
You overspecified the k-grid. You either use k_grid cutoff or
monkhorst
pack.
With Variable Cell you choose to let Siesta relax the system.
Otherwise you could try and set NumCGSteps to 0 and vary lattice
Hi Oscar,
in your input file you specified that number of atoms is 1. You must put
more atoms if you want any realistic estimate of
lattice parameter. For example 64 seems fine.
Also you set MeshCutoff to 350 Ry, I think it is probably too much. You
can work with smaller value and it is comput
I want to calculate the lattice parameter for Pd, I
obtain the next result after I optimize the cell:
outcell: Cell vector modules (Ang) :2.687006
2.6870062.687006
outcell: Cell angles (23,13,12) (deg): 60.
60. 60.
outcell: Cell volume (Ang**3): 13.
3 matches
Mail list logo
