Dear Sir,<br> Please tell how to resolve this problems as i am sure about the position of atoms.. My a, b, c are also in Angstrom. Secondly, when i am running the same file through PWGui, it is giving error---- wrong number of columns.How to proceed further.<br>
<br>Thanks<br><br><div class="gmail_quote">On Fri, Jul 17, 2009 at 4:26 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.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;">
<div class="im"><br>
On Jul 17, 2009, at 12:36 , dev sharma wrote:<br>
<br>
> The output structure in XCRYSden window is seemed to be right<br>
<br>
</div>but it isn't. The messages below mean one thing: your data is<br>
wrong. Remember that a,b,c are in ANGSTROM, and that the<br>
lattice vectors are those described in the documentation and<br>
reprinted on output (i.e. not necessarily the axis you like)<br>
<div class="im"><br>
> WARNING: Atom 1 and atom 12 are very close !!!<br>
> Atom 12 deleted !!!<br>
> WARNING: Atom 2 and atom 122 are very close !!!<br>
> Atom 122 deleted !!!<br>
> WARNING: Atom 3 and atom 14 are very close !!!<br>
> Atom 14 deleted !!!<br>
> WARNING: Atom 4 and atom 123 are very close !!!<br>
> Atom 123 deleted !!!<br>
> WARNING: Atom 5 and atom 16 are very close !!!<br>
> Atom 16 deleted !!!<br>
> WARNING: Atom 6 and atom 124 are very close !!!<br>
> Atom 124 deleted !!!......<br>
<br>
<br>
</div>Paolo<br>
---<br>
Paolo Giannozzi, Dept of Physics, University of Udine<br>
via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<br>
<br>
<br>
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</blockquote></div><br>