[Wien] analysis and optimize.job

[Peter Blaha]

Thank's for reporting the MMTOT problem (it was due to incopatible :MMT and :MMTOT labels)-
(change in SRC_w2web/htdocs/utils/analyse.pl  MMTOT to MMT)

> about the structure after doing a volume optimization:
> I think that one usually does not use the last volume of the series for refinement of an optimization.
> Usually I do some rough steps and then put some finer steps if needed, starting with the initial structure,
> therfore the end of my optimization.job usually looks like:
> 
>  ....
>  save_lapw  ${i}
>  cp  case.scfm $i.scfm
>  #    save_lapw  -f -d XXX $i
>  end
> rm case.struct
> cp  case_initial.struct case.struct

I'm not too happy about that !
a) The next "x optimize" will use anyway case_initial.struct (I know that it is broken in the
current w2web version, but should be ok in the next one). So there's no need for that.
b) This would lead to an "incompatible set of files" (struct file does NOT correspond to
clmsum and vector files). Some people may run   x lapw2 -qtl   right after  x optimize (probably
not knowing that this is for the last volume ....)


> I realized also some effects using charge extrapolation.
> It might lead to the fact that one stays in the wrong energy minimum.
> I found different minima and magnetic states ifusing charge extrapolation compared to
> the the scratch version using dstart.
> The result of the charge extrapolation was also different if going from small to large volumes
> or from large to small volumes. (In one case the latter missed completely the energy minimum).
> This might be something very peculiar and in many cases there is no difference,
> but one should take care about the results.

Is this including -orb (LDA+U) ???
Is this because you chose a very small mixing in case.inm ??? I'd expect that the new mixer
does not need that !! and with charge extrapolation you may be so close to the final solution,
that an over damped mixer stops too early (or you need a better conv.criterium).
If this happens with full convergence, who tells (guarantees) that dstart results are ok and the
others are not ?

Best 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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