[Wien] Handling of some files

[Ulrich Keßler]

Peter Blaha wrote:

>>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
>--------------------------------------------------------------------------
>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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>  
>
Thank you very much! Especially the tip on using case.vector_* files on 
a single computer helps a lot.

Uli


Dr. Ulrich Keßler
Institut für Anorganische Chemie
Universität Bonn
Gerhard-Domagk-Str. 1
D-53121 Bonn
Germany
Tel.: (+49) (0)228/73-5334
Fax: (+49) (0)228/73-5660