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Hi Paolo,<br>
<br>
I have just looked at the links you sent.<br>
<br>
I spotted that ASE will calculate the bulk modulus from the equation
of state, but I couldn't see any mention of elastic constants so I
will probably continue with my code. I've got most of the
background working in place, I just need to make it look nice/user
friendly (if it is of any use to anyone).<br>
<br>
I've just attached a snapshot of what it looks like so far, but it's
very much under development. I'll carry on and if I get somewhere
with it, and if it is of use to anyone, I'll put in more effort and
get the source files together.<br>
<br>
All the best,<br>
<br>
Ben<br>
<br>
<img src="cid:part1.05020005.04000705@gmail.com" alt=""><br>
<br>
<blockquote
cite="mid:1371057316.17244.103.camel@fe12lx.fisica.uniud.it"
type="cite">
<pre wrap="">Hi Ben (CC: to <a class="moz-txt-link-abbreviated" href="mailto:q-e-developers@qe-forge.org">q-e-developers@qe-forge.org</a>)
unfortunately the web-based GUI for QE has never materialized.
There is a GUI, called PWgui, that can be downloaded together
with QE, or from here: <a class="moz-txt-link-freetext" href="http://www-k3.ijs.si/kokalj/pwgui/">http://www-k3.ijs.si/kokalj/pwgui/</a> .
PWgui is an input file builder for various QE executables.
It isn't a molecular builder, it doesn't run jobs, it doesn't
analyze output, it cannot be used via the web, though.
Another project that may be actually related with yours is the
interface with ASE: <a class="moz-txt-link-freetext" href="https://wiki.fysik.dtu.dk/ase/">https://wiki.fysik.dtu.dk/ase/</a> . There is
a working interface, but I have to inquire about the exact
status of this project and whether the interface has already
been loaded and where.
So while I appreciate your efforts and your willingness to
make your work available to the QE community, I think it is
prudent, before opening a new project, to verify what is
already available and working, or might be working soon.
Best regards
Paolo
</pre>
<blockquote type="cite">
<pre wrap="">I was reading the QE paper and noticed that there was a web based GUI.
I've been writing some php pages and one or two fortran programs to
create my input files, send them to our cluster by ssh, monitor progress
and pick up and analyse the output files. At the moment I've got it to
prepare the input files and calculate bulk modulus and elastic
constants. It also makes some plots along the way. It's not in a very
user friendly format at the moment, but if it would be of interest I
could try to commit some time to it, if anyone would find it useful?
All the best,
Ben Palmer
</pre>
</blockquote>
<pre wrap="">
</pre>
</blockquote>
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