[Wien] Large cell instgen_lapw : word too long

[Chouaib AHMANI FERDI]

Thank you for your feedback.

Mr Gavin Abo,
Unfortunately, I do not have access to supercomputer nor to a cluster. I
will have to stick with my PC for a while. I thought that MPI was for
running jobs on multiple (actual) machines, but since I can run lapw1 in
multiple cores in my Single PC (edit .machine file), I guess I already have
MPI installed.

Mr Peter Blaha,
I realize that 300 atoms is quite a lot including magnetic atoms such as Fe
and RE elements (4f), in fact, 1 cycle took 5 hours to complete, with 40
min for Lapw0, 1h50min for Lapw1 (on 2 cores) for up and down and 16min for
Lapw2 (2 cores) for up and down.
I think the problem is that I am stuck with klist : 2

and if I increase kpoints, so that for example 10 machines would take the
job, (klist 10) I think that Lapw0 will take too long since I cannot run it
in multiple cores.

About the structure, the unit cell without doping consists of 56 atoms with
16 atoms of Fe (fcc lattice) the doping consists of 0.01 RE + 0.01 Re
element doping so that the smallest supercell would be one with 96 Fe
atoms.
I will consider your advice and hope that results from doping smaller
supercell would help explaining the experimental data we obtained.

Faithfully,
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