[Wien] runafm_lapw

[Jorissen Kevin]

Hello Michelle,

I had exactly the same problem.  Check one of my e-mails from a few
weeks ago, 'clmcopy not adapted for 100-atom format'.  I posted it some
time in august.

Good luck, let me know if it doesn't help you,

Kevin.


-----Oorspronkelijk bericht-----
Van: Michelle Johannes [mailto:johannes at maugre.ucdavis.edu] 
Verzonden: dinsdag 30 mei 2000 17:27
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] runafm_lapw


Dear Wien users,
	Since recently updating to Wien2k_03, I can no longer get a
forced AFM calculation (runafm_lapw) to work properly.  I have tried
several different structures, including the NiO one which ran
beautifully using Wien2k_02.  The SCF cycle always stops with a
formatting type error in mixer (no similar errors appear with standard
runsp_lapw):

PGFIO-F-231/formatted read/unit=47/error on data conversion.
 File name = EuN.clmvaldn    formatted, sequential access   record = 5
 In source file mixer.f, at line number 292


I realize that I have provided relatively little info, but I would like
to know if anyone else has had this problem or better yet, if someone
can verify that they have gotten the procedure to run successfully.  I
am running Wien2k_03 on a Linux OS, compiled with pgf90 and pgcc - the
same configuration I used successfully with the older version.

	Thanks for any help or advice,
			Michelle



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