[Wien] joint error

[Fred Nastos]

On September 14, 2004 08:59 am, taiiebeh molarooy wrote:
> Dear users:
>
>     I want to calculte the OPTIC of PbTiO3 in tetragonal phase.
>  but in x joint -c gives:
>
>  {PGFIO-F-217/formatted read/unit=14/attempt to read past end of file.
>  File name = PbTiO3.kgen    formatted, sequential access   record = 512
>  In source file arbdos.f, at line number 166
> 2.280u 0.000s 0:02.73 83.5% 0+0k 0+0io 190pf+0w}

Please povide more information.  The files PbTiO3.kgen and PbTiO3.outputkgen 
may help us help you.  More likely, the file PbTiO3.struct and the mian steps 
you took to in the calculation will tell us what you did wrong.

> and in band structure give the following error:
>
> Commandline: x lapw1 -band
> Program input is: ""
>
> [ PGFIO-F-214/formatted read/unit=0/READ not allowed for write-only file.
>  File name = stderr     formatted, sequential access   record = 0
>  In source file inilpw.f, at line number 401
> 26.130u 0.010s 0:27.53 94.9%	0+0k 0+0io 219pf+0w]

It seems like some files got mixed up when you went between different
types of calculations, so this is difficult to diagnose.

I would guess the solution is to start over.  First try only to calculate only 
one of the band structure or optics.  I suggest the band structure first.  
After you have a band structure, understand and trust it, should you then 
calculate the optics.  If starting over is too drastic, maybe someone else 
can provide some wisdom.