[Wien] error in runafm_lapw with Pratt
Michelle Johannes
johannes at maugre.ucdavis.edu
Tue Jun 6 02:20:15 CEST 2000
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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