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

[Zhu, Jianxin]

Peter, Gavin, Laurence, and Gerhard,

With the input from both of you, and with a little try and error, I
believe the key problem lies with the location of "CLOSE (1)" statement in
lapwso on Mac OSX platform. When I moved this statement "CLOSE (1)" to the
end of the lapwso.f, something like ---

      CLOSE(1)
      CALL ERRCLR(ERRFN)
      STOP 'LAPWSO END'
      END

the problem disappears (but still mysteriously!).

Attached please find the slightly changed lapwso.f (together with init.f).
Here I have moved the iorbpot condition block above "DO 10" (thanks to
Gavin). The INQUIRE statements I put in for try and error have also been
removed.

It would be great if users who have Mac (with Intel Compiler) access can
give a test with the issue I reported and the solution.

Thank you all for going through with me on this issue and great patience.



Best regards, 


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 mailing list
>Wien at zeus.theochem.tuwien.ac.at
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