[Wien] Handling of some files

[Peter Blaha]

> For example the quite large case.help* files generated by lapw2: are they
> needed anymore after finishing the SCF-cycle? I checked the tables in the UG
> but didn't find a subprogram which needs them. Is it safe to remove them after
> finishing lapw2 (within the run_lapw script)?

Yes, the help files are not used by any other program. They might be
useful in special cases, since you can find the atom and lm-decomposition
of the charge density of each individual eigenvalue in them.


> What about the files case.scf1_*, case.scf2_*, case_clmval_*, case. output1_*,
> case.output2_*, case.klist_*, case.energy_*? Isn't it correct that the content
> of these files is summarized in the respective case.scf1 etc. files?

Yes, the scf*_* and clmval_* files are summarized up during one iteration. 

The output* files are not summarized, but are not used directly by another
program. Eventually you could delete them.
But beware, output1* files are necessary for spaghetti (x lapw1 -band -p)

The vector_* and *energy_* files are used in lapw2 !, so don't remove them 
when you want to calculate electron densities or a DOS,..... later on.
You run   x lapw2 -qtl -p anyway on just one computer, but the -p switch
directs the program to use the corresponding energe/vector_* files.
 
> What is the purpose of the files This_file_should_be_empty_*?

Not of special use. Just a "fun" of the programmer of sumpara.f. It is used for
checking if *dmat* files are present.

> In the case of the case.vector_* files there is no case.vector. Is there an
> easy possibility to build one case.vector from the case.vector_* files? After
> finishing parallel SCF cycles I could then calculate the DOS on a single
> computer.

No (see above).

                                      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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