[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 <sajjadpu at gmail.com> 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              PC                Routine            Line        Source
>
> orb                00000000004A99DD  Unknown               Unknown  Unknown
> orb                00000000004A84E5  Unknown               Unknown  Unknown
> orb                00000000004557D0  Unknown               Unknown  Unknown
> orb                000000000041C5CA  Unknown               Unknown  Unknown
> orb                000000000041BDC0  Unknown               Unknown  Unknown
> orb                000000000043C20B  Unknown               Unknown  Unknown
> orb                0000000000439D5A  Unknown               Unknown  Unknown
> orb                000000000040D7E0  init_                     193  init.f
> orb                00000000004039F9  MAIN__                    103  main.f
> orb                000000000040341C  Unknown               Unknown  Unknown
> libc.so.6          000000398E81ECDD  Unknown               Unknown  Unknown
> orb                0000000000403319  Unknown               Unknown  Unknown
>
> The case.inorb file is
>  3  1  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/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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