[xcrysden] PWSCF 3.0 and XCrysDen 1.4.1

[Tone Kokalj]

On Thu, 2006-01-26 at 17:25 -0500, Nichols A. Romero wrote:
> Hi,
> 
> Is there a size limit on the PWSCF output files that XCrysDen can read
> using the command?
> 
> xcrysden --pw_out filename

No, there is no size limit.

> I was able to do this succesfully with a file which only had 30 or so
> relaxation steps. This one has about 100. I see the awk script running
> in the background when I type 'top'. For the output file which contain
> only 30 relaxation steps, XCrysDen loaded the data in less than a
> minute. In this latter case which has about 1000 relaxation steps, the
> awk script has been running for 30 minutes.

The reason is that your file is truncated in a very unfortunate way (the
last line is):

     Forces acting on atoms (Ry/au):

So the pwo2xsf.sh expects to read forces, but the forces are not
there... 
Please remove this line, and then the pwo2xsf.sh will again take a
fraction of the second (or at worst a few seconds if you really have a
huge number of steps).

Regards, Tone