[Wien] Handling of some files

[Ulrich Keßler]

Dear Wien Users,

I have some questions concerning the use of some files generated during 
SCF-cycles, especially when using k-point parallel mode.

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)?

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?

What is the purpose of the files This_file_should_be_empty_*?

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.

Thank you very much!

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