[Wien] inconsistency in output formats ?

[Stefaan Cottenier]

To the wien2k authors:

We noticed a small inconsistency in output formats, that makes tetra to fail
when more than 9 atoms are present (probably this failure will be compiler
dependent).

In SRC_lapw2 there is a file outp.f and outp.f~, which are different only in
the following two lines:

outp.f:
 2020 FORMAT(I5,' < NMAT <',I5,3X,'SPIN=',I1,3X,'NAT=',I3, &
(...)
 2050 FORMAT(F10.5,I3,F8.5,3X,12F8.5)

outp.f~:
2020 FORMAT(I5,' < NMAT <',I5,3X,'SPIN=',I1,3X,'NATO=',I2, &
(...)
 2050 FORMAT(F10.5,1X,I2,F8.5,3X,12F8.5)

These lines deal with writing case.qtl. Apparantly only the file outp.f~ is
considered by the compiler, as the third line in an example case.qtl reads:

 2365 < NMAT < 2431   SPIN=1   NATO= 8      SO 0

("NATO", and not "NAT", so it must be outp.f~ that is used). This case.qtl
is read by tetra in the file tetra.f :

 1020 FORMAT(1X,I4,10X,I4,8X,I1,7X,I3,8x,i2)

This format is compatible with outp.f, but not with outp.f~. It works,
however, as long as the number of atoms can be written by 1 digit. For 10 or
more, tetra fails.

I guess outp.f~ is a leftover from the 99-atom version, but apparantly its
presence in the directory leads to a second outp.o that overwrites the
outp.o from outp.f.

Apart from that, notice also the small inconsistency between 1X,I4 and I5,
which maybe (?) can lead to problems for matrices larger than 9999.

Stefaan