big jumps in E (Re: [Wien] a question on convergence)

[Peter Blaha]

> I have recently encountered the same problem with a 64 atom system (63 Al + 1
> Cu). It is less "jumpy" but after 15 or so iteration the seemingly converged
> (and sensible) energy jumps to a much higher value:
>
> j_28.5_phase_1.scf::ENE  : ********** TOTAL ENERGY IN Ry =       -33904.733165
> j_28.5_phase_1.scf::ENE  : ********** TOTAL ENERGY IN Ry =       -33904.733129
> j_29.0_phase_1.scf::ENE  : ********** TOTAL ENERGY IN Ry =       -18098.264473
> j_29.0_phase_1.scf::ENE  : ********** TOTAL ENERGY IN Ry =       -18103.942640
>
> The jumps occur less frequently for the 64 atom systems. I saw it only a
> couple of times during a series of volume optimisation runs. This was w2k-mpi
> using 36 CPUs, 216 k-points.

Please send the complete scf file, .machines, *.klist (and if you still have
the corresponding "dayfile") to my private email.( gzipped)


Regards

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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