[Wien] error in runafm_lapw with Pratt

[Jorissen Kevin]

Hello Michelle,

Always fix the first error first ...
I looked at it for just a second, line 362 of SRC_clmcopy/clmcopy.f is
            READ(MARGN,710) JATOM
            710  FORMAT(4x,i2)


It seems (look at the lines around this one) that the first line of the
case.scf2up is read into the character-variable MARGN.  Then, as this
line should contain an atom number, the integer JATOM is read from it as
the fifth and sixth position.

My guess :
Since atom numbers are now being treated differently in the
100-atom-notation (they need three positions), this read statement is
probably not good anymore.
Check the scf2up-file, and see what is needed (probably the
format-statement 710 should read (3x,i3) or (4x,i3) or something like
that); change it in clmcopy.f, recompile, see whether it works now, and
let us know ...

Our experiences suggest that more problems may appear.  Let's hope they
are all so non-essential as the last two ones ...

Kevin.


-----Oorspronkelijk bericht-----
Van: Michelle Johannes [mailto:johannes at maugre.ucdavis.edu] 
Verzonden: dinsdag 6 juni 2000 2:20
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] error in runafm_lapw with Pratt


Dear Wien users,
	With a helful suggestion from Kevin Jorissen, I have gotten
runafm_lapw to work properly in its Wien2k_03 implementation, but only
with Broyden mixing.  If I try to use Pratt mixing, it crashes in the
third iteration with a formatting error in clmcopy.  Bravely continuing
on, it experiences another error in mixer:

in cycle 3    ETEST: 0   CTEST: 0
 LAPW0 END
 LAPW1 END
 LAPW2 END
PGFIO-F-231/formatted read/internal file/error on data conversion.  In
source file clmcopy.f, at line number 362  CORE  END  CORE  END
PGFIO-F-217/formatted read/unit=47/attempt to read past end of file.
 File name = AFM.clmvaldn    formatted, sequential access   record =
30624
 In source file mixer.f, at line number 459


Has anyone already found a fix for this problem?

	Thank you,
		Michelle



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