[Wien] Format of structfile - atomic number

[Juergen Spitaler]

Dear Prof. Blaha,
I just checked a calculation where I used a non-integer value for
the atomic number Z. On this occasion I went through the usersguide
and realized that there a format of "F5.2" is given. I wandered about it,
because 2 digits after the point seemed rather little to me. So I went
to readstruct in SRC_lapw0, to realize that -- at least there -- a format
of F10.5 is used. Maybe this should be updated in the usersguide?

On the same occasion I realized that the atomic number
is very hard to find in the output file, if one wants to check ir WIEN2k
has read in the struct file properly. Actually only the case.outputd file
contains this information. Since this information is very valuable if one
checks a calculation, I strongly suggest to include it in the SCF file
as well.

Best regards,
Juergen Spitaler


-- 
Dr. Jürgen Spitaler
Material Center Leoben and
Chair of Atomistic Modelling and Design of Materials, Leoben University
Franz-Josef-Straße 18    
8700 Leoben
Tel.: ++43 (0)3842 402 4404
E-Mail: juergen.spitaler at unileoben.ac.at