[Pw_forum] diis?

[Agostino Migliore]

> and I changed the diagonalization to 'diis'. I performed the calculations
> with such parameters: occupations = 'smearing', degauss = 3.7D-3,
smearing =
> 'gaussian'. And then the covergance was achieved.
> Thank you for recommendations
> Best regards
> Alex Mazheika, Research Institute for phys. and chem. problems, Minsk,
> Belarus

Hello Alex

I am happy to hear that you fixed the problem. On the other hand, let me
say something. For what I know, diis doesn't exist anymore in pwscf, so I
wonder if you are using a very old version of the package or if the
program worked anyway (because of the other instructions) and you got just
a warning in the output file because of that instruction. Anyway, please
give a look at that in the output file. Moreover, if you are interested in
energy, and so on, of the ground state, check if with that smearing you
got integer orbital occupations. You can retrieve this information from a
file in the .save directory or directly from your .out file if you used a
high level of verbosity.

Good work. Best,
Agostino