[xcrysden] Small bug in pwi2xsf.sh?

[Tone Kokalj]

On Wed, 2006-07-05 at 12:54 +0200, Gabriele Sclauzero wrote:
> I tried to run the 1.4.1 version with
> 
> xcrysden --pw_in <file>
> 
> but the option --pw_in is not recognized. 

Indeed, because the correct spelling is --pw_inp. There was a typo in
the "xcrysden --help" message. Thanks for spotting this.


> Running
> 
> xcrysden --pwi <file>
> 
> accepts this option but the input file for pwi2xsf then generated has a 
> mistake, I suppose:
> 
>   &system
>      ibrav = 6
>      celldm(1) = 18
>      celldm(3) = 4.17629475
>      nat= 19
>      CALCULATION= "SCF"
> 
> ATOMIC_POSITIONS ANGSTROM
> C  1.81396  0.0  0.0
> .....

> because the namelist is not ended before the
> ATOMIC_POSITIONS card starts. 

I cannot reproduce your error. Can you send me your PW.X input file.


Regards, Tone