<br>Dear Vega, <br><br>use the developer version. <br><br>You right about the error in the first geometry. I will fix it. <br><br>if you want NEB implemented in Jmol send me some outputs. <br><br><br>all the best, Piero <br>
<br><br><div class="gmail_quote">On Tue, Feb 22, 2011 at 3:23 AM, P.Canepa <span dir="ltr"><<a href="mailto:pc229@kent.ac.uk">pc229@kent.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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From: <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> on behalf of vega lew[<a href="mailto:SMTP%3AQUANTUMDFT@GMAIL.COM" target="_blank">SMTP:QUANTUMDFT@GMAIL.COM</a>]
<br></div>
Sent: Tuesday, February 22, 2011 3:22:52 AM <br><div class="im">
To: PWSCF Forum <br>
Subject: Re: [Pw_forum] Jmol and J-ICE can deal with quantumEspresso <br></div>
Auto forwarded by a Rule I find the Jmol program inside the J-ICE folder could directly read the output file from Q-E.<br>
<br>
However, the program (Jmol-12.0.33-binary) downloaded from <a href="http://jmol.sourceforge.net/" target="_blank">
http://jmol.sourceforge.net/</a> did not.<div class="im"><br>
<br>
vega<br>
<br>
On 02/21/11 21:37, pieremanuele canepa wrote:
</div><blockquote type="cite"><div><div></div><div class="h5">
Dear QuantumEspresso users,<br>
<br>
I am glad to announce you that Jmol(<a href="http://jmol.sourceforge.net/" target="_blank">http://jmol.sourceforge.net/</a>) as well my personal Jmol (interface: J-ICE (<a href="http://j-ice.sourceforge.net/" target="_blank">http://j-ice.sourceforge.net/</a>)
<br>
can read quantumESPRESSO outputs. <br>
<br>
Now we can read simple geometry from SCF job and geometry optimization tasks. The phonon part is still work in progress.
<br>
As a Jmol developer (and quanumEspresso users) I kindly ask you to provide me more phonon tests you might have
<br>
(not those available in the example folder). <br>
<br>
Bests, Piero <br clear="all">
<br>
-- <br>
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Pieremanuele Canepa<br>
Room 104<br>
Functional Material Group<br>
School of Physical Sciences, Ingram Building,<br>
University of Kent, Canterbury, Kent,<br>
CT2 7NH<br>
United Kingdom<br>
<br>
e-mail: <a href="mailto:pc229@kent.ac.uk" target="_blank">
pc229@kent.ac.uk</a><br>
mobile: +44 (0) 7772-9756456<br>
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<br>
<div>-- <br>
<p><font color="black">================================================<br>
Vega Lew ( weijia liu)<br>
Graduate student<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>
Nanjing University of Technology, 210009, Nanjing, China<br>
***************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com" target="_blank">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building,<br>
Xinmofan Road 5#, Nanjing, China<br>
***************************************************************<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div><font><i><font color="#008000" face="Arial">Please consider the
environment before printing this e-mail.</font></i></font></div>
<div><font><i></i><br>Pieremanuele Canepa<br>Room
104<br>Functional Material Group<br>School of Physical Sciences, Ingram
Building,<br>University of Kent, Canterbury,
Kent,<br>CT2 7NH<br>United Kingdom<br><br>e-mail:
<a href="mailto:pc229@kent.ac.uk" target="_blank">pc229@kent.ac.uk</a><br>mobile: +44 (0)
7772-9756456<br>-----------------------------------------------------------</font></div><br>