[Wien] Some interesting observation with "runsp_lapw -so -orb"on Mac OSX

[Laurence Marks]

To repeat an earlier suggestion, why not add an inquire statement (or more
than one at different locations) to check the file name (print it).
Sometimes the compilation option -c helps. It could be something different
from what you think. Just a thought.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Dec 25, 2012 11:24 AM, "Zhu, Jianxin" <jxzhu at lanl.gov> wrote:

> Gavin,
>
> You are indeed right. The block below DO 10 section will always be skipped
> because             IF (fname(i+1:i+4) .eq. 'in1c') flcom=.true. never
> prevents the execution of "goto 11".
>
> So as you suggested, I move the block before the "DO 10" section. Then the
> problem
>
> forrtl: severe (59): list-directed I/O syntax error, unit 30, file
> /Users/jxzhu/Research/lapw_dta/fcc-Np/fcc-Np.energysoup
> Image              PC                Routine            Line        Source
>
>
>
> >   stop error
>
> remains (mysteriously!) when the SCRATCH absolute path is too long.
>
> Thanks,
>
> Jianxin
>
>
>
> -----Original Message-----
> From: Gavin Abo <gsabo at crimson.ua.edu>
> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> >
> Date: Mon, 24 Dec 2012 12:37:26 -0700
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Some interesting observation with "runsp_lapw -so
> -orb"on Mac OSX
>
> >Your statement in lapwso.f never runs:
> >
> >! find out whether orb potential should be added (iorbpot=1)
> >       if(iunit.eq.12)then
> >          iorbpot=1
> >       endif
> >
> >It gets skipped over by the goto 11 in:
> >
> >       DO 10 I = LEN(fname), 1, -1
> >          IF (fname(I:I) .EQ. '.') THEN
> >             IF (fname(i+1:i+4) .eq. 'in1c') flcom=.true.
> >             goto 11
> >          ENDIF
> >    10 CONTINUE
> >
> >You could put the statement before, but not after the DO 10 section.
> >
> >On 12/23/2012 7:38 PM, Zhu, Jianxin wrote:
> >> Dear Peter,
> >>
> >>
> >> In my previous message, I sent you the two files with the changes based
> >>on
> >> what you suggested.
> >> For a given case with given values of U and J, "runsp_lapw -so -orb"
> >> converges nicely.
> >> Just now,  when I changed to use other values of U and J, the above run
> >> seems to not see the use of new U and J values and just stops at the
> >>first
> >> iteration.
> >>
> >>
> >>
> >> Cheers,
> >>
> >> Jianxin
> >
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> >Wien at zeus.theochem.tuwien.ac.at
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>
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