[Wien] issue with doing structure minimization on MacPro workstation

[Laurence Marks]

I think the answer is that you need to install a proper unix/linux,
for instance using a virtual box.

Alternatively you can go in and edit (for yourself) x_lapw so it will
work for you, replacing all upper case names with lower case but I
don't expect anyone will be enthusiastic to help and I expect there to
be other problems.

On Wed, Sep 7, 2011 at 3:56 PM, Jian-Xin Zhu <jxzhu at lanl.gov> wrote:
> Dear Peter and Wien2k users,
>
> It might be of interest to you.
>
> On Mac Pro Workstation, when we tried the command
>
>  run_lapw -fc 1 -p
>
> (in relation to the minimization of internal parameters),
>
> it came out the following error
>
> LAPW0 END
> (standard_in) 1: illegal character: T
> (standard_in) 1: illegal character: O
> (standard_in) 1: illegal character: R
> (standard_in) 1: illegal character: P
> (standard_in) 1: illegal character: W
> (standard_in) 2: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
> (standard_in) 1: parse error
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>
> We noticed there is a file case.inM involved in the "-fc" section of run_lapw script file
>
> while ($iatom <= $natom)                #cycle over all atoms
>  set itest=$iatom
>  @ itest ++
>  testinput     $file.inM cont_force_test
>    set atest=`head -$itest $file.inM |tail -1`
>    set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc`
>    if ( $itest == '0' ) goto skipforce
>  cont_force_test:
>  if ($iatom <= 9) then
>      set test = (`$bin/testconv -p :FOR00$iatom -c $fcut -f test_forces`)
>  else if ($iatom <= 99) then
>      set test = (`$bin/testconv -p :FOR0$iatom -c $fcut -f test_forces`)
>  else
>      set test = (`$bin/testconv -p :FOR$iatom -c $fcut -f test_forces`)
>  endif
>  if  !($test[1]) set ftest[1] = 0
>  set ftest[2] = $test[2]
>  set ftest    = ($ftest $test[3] $test[4])
> skipforce:
>  @ iatom ++
> end
>
> In the same working directory, there is another file case.inm existing for a different purpose.
>
> Therefore, we suspect that these errors might be related to the fact that Mac OS X has no differentiation between
> the lower and upper case in file naming.
> Please let me know if you can a different understanding.
>
> Regards,
>
> --
> ###############################
> Jian-Xin Zhu, Ph.D
> Theoretical Division, MS B262
> Los Alamos National Laboratory
> Los Alamos, New Mexico 87545
> Phone: (505) 667 2363
> Fax: (505) 665 4063
> Email (main): jxzhu at lanl.gov
> Email (backup): physjxzhu at gmail.com
> URL: http://theory.lanl.gov
> ###############################
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi