[Wien] Handling of some files

[Ulrich Keßler]

Dear WIEN2k users,

>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.
>  
>
>>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).
>
>  
>
I just tried this by copying the case.vector_* and case.energy_* files 
(and everything else needed by lapw2) to an appropriate directory on 
another computer. When I give the command x lapw2 -qtl -p (commandline 
or w2web) it tells me "running in sinlge mode" and I get an end-of-file 
during read error on unit 30. In lapw2.def unit 30 points to case.energy 
which is empty, of course.

Have I misunderstood the above instructions on how to calculate a DOS on 
a sinlge computer from case.vector_* files?

Thank you for your help,
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