[Wien] runsp_lapw -so mixer.F error

[Laurence Marks]

I don't understand this, there should be no issue with writing to
FeCrAlSi.scf.

The problem is arising because the PW values at the end of the scf run
(k-list) are different from those you started with. I suspect that there is
either something wrong with the FeCrAlSi.clmup & dn that was generated by
initso_lapw or something earlier went wrong. I suggest doing "cat *.error"
to see if there is anything not zero except for mixer.error, and also look
at the FeCrAl.scf1up (and scf1dn) and also scf2up to see if there is
anything strange.

N.B., I assume you worked through the simpler examples first.

On Thu, Apr 16, 2015 at 5:40 AM, Jiayi Wu <jiayi_wu1009 at yahoo.com> wrote:

>             Dear wien2k users:
> I am a new Wien2k user . I am running version 13.1 on debian7.7.0
> compiling with gfortran. The purpose of my calculations is to get the DOS
> of Fe2CrAl including the spin-orbit coupling. I am following the user
> guide for this calculation.
>
>  runsp_lapw
> save_lapw case_nrel
> initso_lapw
> runsp_lapw -so
>
> There are the case.inso
> WFFIL
>  4  1  0                      llmax,ipr,kpot
>  -10.0000   10.00000           emin,emax (output energy window)
>    1.  1.  1.                 direction of magnetization (lattice vectors)
>  2                           number of atoms for which RLO is added
>  1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
>  2   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
>  0                   number of atoms for which SO is switch off; atoms
>
>
> But, it happens after I was running runsp_lapw -so . Checking the STDOUT I
> have the following:
>
>  hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP LAPWSO END
> STOP  LAPW2 END
> STOP  LAPW2 END
> STOP  CORE  END
> STOP  CORE  END
> At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
>
> >   stop error
>
>
>
>   At line 968 of file mixer.F . I  found  :
>
>                                write(22,*)':WARNING:K-list has changed'
>
>
>
>
>  Have tried many methods, but those did not work. I do not know where was
> wrong and how should I do. Please help me, thanks!
>
> Jiayi
>
>
>


-- 
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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