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Dear Piero,<br>
<br>
I just recalled that there is no information about coordinates in
output files. <br>
Fortunately, the Jmol could read xyz files instead. It is really a
convenient tool for our Q-E users.<br>
Thank you again for your wonderful program.<br>
<br>
By the way: when I read the output using Jmol, I find the del(E) map
in Geom. tab could update in real time. However, the ForceMax never
update at all. Could you please check it?<br>
<br>
Best<br>
<br>
vega<br>
<br>
On 02/22/11 16:50, pieremanuele canepa wrote:
<blockquote
cite="mid:AANLkTikX=f7=by+bMU4Vdc4iyCcNqveYL-S6k6JFg9uj@mail.gmail.com"
type="cite"><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 moz-do-not-send="true"
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;">
<div bgcolor="#ffffff" text="#000000">
<div class="im">
<br>
------------------------------------------- <br>
From: <a moz-do-not-send="true"
href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>
on behalf of vega lew[<a moz-do-not-send="true"
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 moz-do-not-send="true"
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 class="h5">
Dear QuantumEspresso users,<br>
<br>
I am glad to announce you that Jmol(<a
moz-do-not-send="true"
href="http://jmol.sourceforge.net/" target="_blank">http://jmol.sourceforge.net/</a>)
as well my personal Jmol (interface: J-ICE (<a
moz-do-not-send="true"
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>
<div><font><i><font color="#008000" face="Arial">Please
consider the environment before printing this
e-mail.</font></i></font></div>
<div><font><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 moz-do-not-send="true"
href="mailto:pc229@kent.ac.uk" target="_blank">
pc229@kent.ac.uk</a><br>
mobile: +44 (0) 7772-9756456<br>
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</blockquote>
<div class="im">
<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 moz-do-not-send="true"
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>
</font></p>
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</blockquote>
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<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><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 moz-do-not-send="true"
href="mailto:pc229@kent.ac.uk" target="_blank">pc229@kent.ac.uk</a><br>
mobile: +44 (0) 7772-9756456<br>
-----------------------------------------------------------</font></div>
<br>
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</blockquote>
<br>
<div class="moz-signature">-- <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 class="moz-txt-link-abbreviated" href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>
Office: Room A705, Technical Innovation Building,<br>
Xinmofan Road 5#, Nanjing, China<br>
***************************************************************<br>
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