[Wien] a small issue (100 atoms) for big telnes

Jorissen Kevin Kevin.Jorissen at ua.ac.be
Mon Nov 10 11:52:04 CET 2003


Hello ML,
 
I identified a small issue preventing us from calculating elnes for big systems.
The point is that the format of the rotlm-file (used only for telnes) is not yet adapted to the 100 atoms format.
This can simply be solved by changing two format labels.
The first one (for writing case.rotlm) is in SRC_lapw2/l2main.F :
change
 100   FORMAT('inequivalent atom number',I3,' number ',I2,' total ',I2)
to
 100   FORMAT('inequivalent atom number',I3,' number ',I2,' total ',I3)
In fact, this may be a good occasion to go beyond three digits and add some more (for the first and third integer.  The second number is limited to the multiplicity and hence to 48, so it needs not be increased.)
We also have to change SRC_telnes/lecture.f :
 100  FORMAT(25X,I2,8X,I2,7X,I2)
should become something like
 100  FORMAT(24X,I3,8X,I2,7X,I3)
(Here also, I would in fact like to add additional whitespaces/digits already.)
 
The old code will produce problems only when telnes is run for an atom with a position 100 or higher in the list of ALL atom positions in the unit cell.
 
Kevin.
 
 




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