[Wien] analysis and optimize.job

[Gerhard Fecher]

Hallo Peter,
I just realized that the analysis of the total magnetic moments is not shown as graph,
the reason is that it is printed on the screen but MMTOT is not written to the file analyse.out
(concerns the latest version, it was ok in older versions but I do not know from which version this appeared.

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

It would be nice if the script could include that lines at least in a # commented version.
I also use cp  case.scfm $i.scfm that is helpful in particular for magnetic systems, as large scf files
need some time to be loaded if one has a slow internet connection.

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.


Ciao
Gerhard