[Wien] I/O syntax error in B_ext calculation

[Muhammad Sajjad]

Dear Users
I am running scf for Ba2CoSi2O7. simply I run
1. init_lapw
2. applied B_ext of 5T in case.inorb file.
3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001

I came across the following error
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb
Image  PCRoutineLineSource

orb004A99DD  Unknown   Unknown  Unknown
orb004A84E5  Unknown   Unknown  Unknown
orb004557D0  Unknown   Unknown  Unknown
orb0041C5CA  Unknown   Unknown  Unknown
orb0041BDC0  Unknown   Unknown  Unknown
orb0043C20B  Unknown   Unknown  Unknown
orb00439D5A  Unknown   Unknown  Unknown
orb0040D7E0  init_ 193  init.f
orb004039F9  MAIN__103  main.f
orb0040341C  Unknown   Unknown  Unknown
libc.so.6  00398E81ECDD  Unknown   Unknown  Unknown
orb00403319  Unknown   Unknown  Unknown

The case.inorb file is
 3  1  0 nmod, natorb, ipr
PRATT  1.0BROYD/PRATT, mixing
  1 1 2   iatom nlorb, lorb
  2 1 2   iatom nlorb, lorb
  5.  Bext
  0. 0. 1.direction

I did not run a regular scf before applying B_ext. Is it necessary ??
-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] I/O syntax error in B_ext calculation

[Laurence Marks]

Please read the user guide carefully. Your case.inorb file is wrong.

On Sat, Sep 5, 2015 at 8:12 AM, Muhammad Sajjad  wrote:

>
> Dear Users
> I am running scf for Ba2CoSi2O7. simply I run
> 1. init_lapw
> 2. applied B_ext of 5T in case.inorb file.
> 3. run the command line runsp_lapw -p -orb -cc 0.001 -ec 0.001
>
> I came across the following error
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb
> Image  PCRoutineLineSource
>
> orb004A99DD  Unknown   Unknown  Unknown
> orb004A84E5  Unknown   Unknown  Unknown
> orb004557D0  Unknown   Unknown  Unknown
> orb0041C5CA  Unknown   Unknown  Unknown
> orb0041BDC0  Unknown   Unknown  Unknown
> orb0043C20B  Unknown   Unknown  Unknown
> orb00439D5A  Unknown   Unknown  Unknown
> orb0040D7E0  init_ 193  init.f
> orb004039F9  MAIN__103  main.f
> orb0040341C  Unknown   Unknown  Unknown
> libc.so.6  00398E81ECDD  Unknown   Unknown  Unknown
> orb00403319  Unknown   Unknown  Unknown
>
> The case.inorb file is
>  3  1  0 nmod, natorb, ipr
> PRATT  1.0BROYD/PRATT, mixing
>   1 1 2   iatom nlorb, lorb
>   2 1 2   iatom nlorb, lorb
>   5.  Bext
>   0. 0. 1.direction
>
> I did not run a regular scf before applying B_ext. Is it necessary ??
> --
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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