[Wien] error in lapw1

[Minghao Zhang]

Yeah, it's wired since I set 4.328 ang in the struct file and save it as
following:

[image: Inline image 2]

Why it turns out to be 8.178 ang in the final struct file?

F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m

MODE OF CALC=RELA unit=ang

  8.178738  8.178738  8.178738 90.000000 90.000000 90.000000

Thanks for your reply and Best regards,


On Tue, Aug 19, 2014 at 7:39 PM, Oleg Rubel <orubel at lakeheadu.ca> wrote:

> It seems that you have units set to Angstroms (unit=ang), but the
> actual values are in Bohr (8.178738 Ang would be too much).
>
> Oleg
>
>
> On Tue, Aug 19, 2014 at 10:06 PM, Minghao Zhang <miz016 at eng.ucsd.edu>
> wrote:
> > Dear Professor and all users,
> >
> > I just installed the WIEN2K package and everything seems fine when I
> tried
> > to run the example TiC through w2web except the error in lapw1 like
> > following:
> >
> >
> >     start (Tue Aug 19 20:45:48 CDT 2014) with lapw0 (40/99 to go)
> >
> >     cycle 1 (Tue Aug 19 20:45:48 CDT 2014) (40/99 to go)
> >
> >>   lapw0 (20:45:48) 1.920u 0.048s 0:02.00 98.0% 0+0k 0+0io 0pf+0w
> >>   lapw1     (20:45:50) 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> >
> >>   stop error
> >
> > My struct. file is like this:
> >
> > F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
> > MODE OF CALC=RELA unit=ang
> >   8.178738  8.178738  8.178738 90.000000 90.000000 90.000000
> > ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
> >           MULT= 1          ISPLIT= 2
> > Ti         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 22.0
> > LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                      0.0000000 1.0000000 0.0000000
> >                      0.0000000 0.0000000 1.0000000
> > ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
> >           MULT= 1          ISPLIT= 2
> > C          NPT=  781  R0=0.00010000 RMT=    1.7700   Z:  6.0
> > LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> >                      0.0000000 1.0000000 0.0000000
> >                      0.0000000 0.0000000 1.0000000
> >
> >
> > Can anyone give me any clue for that error?
> >
> > Thanks a lot and Best regards,
> > --
> > Minghao, Zhang, Graduate Student.
> > Department of NanoEngineering
> > University of California, San Diego
> > SME Building, room 242C
> > 9500 Gilman Drive
> > La Jolla, CA 92093
> > Cell: 858-956-9058
> > e-mail: miz016 at eng.ucsd.edu
> > Group website: http://ne.ucsd.edu/smeng/
> >
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-- 
Minghao, Zhang, Graduate Student.
Department of NanoEngineering
University of California, San Diego
SME Building, room 242C
9500 Gilman Drive
La Jolla, CA 92093
Cell: 858-956-9058
e-mail: miz016 at eng.ucsd.edu <kjcarroll at ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
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