[Wien] error in lapw1

[Oleg Rubel]

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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