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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