Dear all,<br><br>I attempted to make an input file for ld1.x, but I wasn't successful. <br>Would you please send me an example of input file for it?<br><br>Thanks in advance,<br><br>Ziba<br><br><br><br><div class="gmail_quote">
On Thu, Feb 26, 2009 at 12:01 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear Ziba<br>
<div class="Ih2E3d"><br>
ziba zand wrote:<br>
> Dear every one,<br>
><br>
> I am trying to plot pseudopotential and wavefunction by information<br>
> which are existed in the xx.upf & xx.pwfn.data files.<br>
<br>
</div>You can do a pseudopotential test calculation (iswitch.eq.2) with ld1.x (source code is in<br>
atomic/ directory). After the PP has been read by the program you can access all relevant<br>
data of the PP through internal variables of ld1 (see ld1inc module for the description).<br>
If you simply need wfcs, maybe they will be put in the .wfc .pwfc files, though not sure<br>
of that (please see files in atomic_doc/ for more precise information).<br>
<br>
HTH<br>
<br>
GS<br>
<div class="Ih2E3d"><br>
<br>
> Unfortunately I can't do it.<br>
> Would you please help me?<br>
> Thanks in advance.<br>
><br>
> Yours,<br>
> Ziba<br>
<br>
</div>Please specify your affiliation, thanks.<br>
<br>
><br>
><br>
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<br>
<br>
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| Gabriele Sclauzero, PhD Student |<br>
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