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

[Fecher, Gerhard]

why to use old fashioned Fortran features
why not try INQUIRE ?

Ciao
Gerhard



====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Gavin Abo [gsabo at crimson.ua.edu]
Gesendet: Montag, 24. Dezember 2012 20:37
An: A Mailing list for WIEN2k users
Betreff: 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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