<font color="#000000"><font><font face="trebuchet ms,sans-serif">Dear Henry,<br>There are some exmaples in your espresso directory espresso-4.3.2/QHA/Examples<br><br clear="all"></font></font></font>Kind Regards<br>==============================================<br>
OUMA, Cecil Naphtaly Moro<br>PhD. Student<br>Physics Department, University of Pretoria, South Africa<br>
Private bag X20<br>
Hatfield<br>
Pretoria<br>
0028<br>
Office 5-61, NW-1 Building<br>Cell: +27 721385182<br>==============================================<br><span style="font-family:comic sans ms,sans-serif;color:rgb(255,0,0)">"</span><font style="font-family:comic sans ms,sans-serif;color:rgb(255,0,0)" size="2">Clouds are not spheres, mountains are not cones, coastlines are not circles,</font><font style="font-family:comic sans ms,sans-serif;color:rgb(255,0,0)" size="2"><span>and bark is not smooth, nor does lightning travel in a straight line." - Benoit Mandelbrot</span></font><span style="font-family:comic sans ms,sans-serif;color:rgb(255,0,0)"> </span><i style="color:rgb(153,0,0);font-family:garamond,serif"><span style="font-family:comic sans ms,sans-serif;color:rgb(255,0,0)">
</span><span style="color:rgb(0,51,0)"><br style="font-family:comic sans ms,sans-serif;color:rgb(51,255,51)"><br>The more progress physical sciences make, the more they tend to enter
the domain of mathematics, which is a kind of centre to which they all
converge. We may even judge the degree of perfection to which a science
has arrived by the facility with which it may be submitted to
calculation.</span><br style="color:rgb(0,51,0)"><span style="color:rgb(0,51,0)">
Quoted in E Mailly, </span></i><i style="color:rgb(0,51,0);font-family:garamond,serif">Eulogy on Quetelet 1874
</i><h6><span><br></span></h6><br>
<br><br><div class="gmail_quote">On Sun, Feb 26, 2012 at 10:22 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Send Pw_forum mailing list submissions to<br>
<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
or, via email, send a message with subject or body 'help' to<br>
<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br>
<br>
You can reach the person managing the list at<br>
<a href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br>
<br>
When replying, please edit your Subject line so it is more specific<br>
than "Re: Contents of Pw_forum digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. producing network (<a href="mailto:kazempoor@ph.iut.ac.ir">kazempoor@ph.iut.ac.ir</a>)<br>
2. Bulk modulus under pressure? (bahadir)<br>
3. Quasi harmonic approximation (henry odhiambo)<br>
4. Re: Bulk modulus under pressure? (Stefano Baroni)<br>
5. Re: Bulk modulus under pressure? (Giuseppe Mattioli)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Sun, 26 Feb 2012 13:26:16 +0330 (IRST)<br>
From: <a href="mailto:kazempoor@ph.iut.ac.ir">kazempoor@ph.iut.ac.ir</a><br>
Subject: [Pw_forum] producing network<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:d9eb1626-c1af-4883-a047-9cb6f4dba34b@mail1.iut.ac.ir">d9eb1626-c1af-4883-a047-9cb6f4dba34b@mail1.iut.ac.ir</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear All<br>
I want to generate infinite network for a fullerene-like molecule . Can anyone help me how to make unit cell of chain of fullerene? I mean which ibrav and lattice structure is the most suitable and reliable ?<br>
Attached you find the xyz structure.<br>
Best<br>
<br>
<br>
Ali Kazempour<br>
Physics Department, Isfahn University of Technology<br>
<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120226/5cf57261/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120226/5cf57261/attachment-0001.htm</a><br>
-------------- next part --------------<br>
A non-text attachment was scrubbed...<br>
Name: mn_convert17526.xyz<br>
Type: chemical/x-pdb<br>
Size: 10701 bytes<br>
Desc: not available<br>
Url : <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120226/5cf57261/attachment-0001.pdb" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120226/5cf57261/attachment-0001.pdb</a><br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Sun, 26 Feb 2012 14:51:20 -0500<br>
From: bahadir <<a href="mailto:bahadira@buffalo.edu">bahadira@buffalo.edu</a>><br>
Subject: [Pw_forum] Bulk modulus under pressure?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:4F4A8D38.8000304@buffalo.edu">4F4A8D38.8000304@buffalo.edu</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
hi,<br>
mayb this is a stupid question but i wonder if is it possible to<br>
calculate bulk modulus under different pressures? or is it meaningless.<br>
i have seen some articles that gives pressure vs. bulk modulus data. but<br>
it confuses me.<br>
<br>
thanks<br>
<br>
--<br>
Dr.Bahadir Altintas<br>
<br>
* Dept. of Chemistry<br>
SUNY Buffalo<br>
NY,USA<br>
<br>
* Abant Izzet Baysal University<br>
Dept. of Computer Education<br>
Bolu,Turkey<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Sun, 26 Feb 2012 12:02:57 -0800 (PST)<br>
From: henry odhiambo <<a href="mailto:henod2001@yahoo.com">henod2001@yahoo.com</a>><br>
Subject: [Pw_forum] Quasi harmonic approximation<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:1330286577.70512.YahooMailClassic@web121004.mail.ne1.yahoo.com">1330286577.70512.YahooMailClassic@web121004.mail.ne1.yahoo.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello users,<br>
I am looking for a Quantum Espresso?example of a calculation involving the?quasi-harmonic approximation.<br>
-------------- next part --------------<br>
An HTML attachment was scrubbed...<br>
URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120226/1f2aad9f/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120226/1f2aad9f/attachment-0001.htm</a><br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Sun, 26 Feb 2012 21:18:49 +0100<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>
Subject: Re: [Pw_forum] Bulk modulus under pressure?<br>
To: bahadir <<a href="mailto:bahadira@buffalo.edu">bahadira@buffalo.edu</a>><br>
Cc: "<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:74FDE756-49D4-414E-B966-2D159BA554C4@sissa.it">74FDE756-49D4-414E-B966-2D159BA554C4@sissa.it</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
Why not? Bulk modulus is just the second derivative of the energy wrt volume (modulo some appropriate definition). Don't be fooled by names. If you are guided by concepts, rather than by names, it should be pretty clear what can be calculated and what cannot. If it's the second derivative of the energy wrt volume that you need, it should be obvious that it can be calculated and how. No matter what the name is. If it is something else, well it depends ... (on concepts, not on names). SB<br>
<br>
--<br>
Stefano Baroni, Trieste -- swift message written and sent on the go<br>
<br>
On 26/feb/2012, at 20:51, bahadir <<a href="mailto:bahadira@buffalo.edu">bahadira@buffalo.edu</a>> wrote:<br>
<br>
> hi,<br>
> mayb this is a stupid question but i wonder if is it possible to<br>
> calculate bulk modulus under different pressures? or is it meaningless.<br>
> i have seen some articles that gives pressure vs. bulk modulus data. but<br>
> it confuses me.<br>
><br>
> thanks<br>
><br>
> --<br>
> Dr.Bahadir Altintas<br>
><br>
> * Dept. of Chemistry<br>
> SUNY Buffalo<br>
> NY,USA<br>
><br>
> * Abant Izzet Baysal University<br>
> Dept. of Computer Education<br>
> Bolu,Turkey<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Sun, 26 Feb 2012 21:22:43 +0100<br>
From: Giuseppe Mattioli <<a href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>
Subject: Re: [Pw_forum] Bulk modulus under pressure?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:20120226212243.tdm9hbpji80kssgg@webmail.sic.rm.cnr.it">20120226212243.tdm9hbpji80kssgg@webmail.sic.rm.cnr.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";<br>
format="flowed"<br>
<br>
<br>
Dear Bahadir<br>
The bulk modulus is -V(dP/dV). You may perform several vc-relax<br>
calculations with different P targets and construct your P(V) curve.<br>
Then you may calculate the derivative of the curve at a given P value.<br>
HTH<br>
<br>
Giuseppe<br>
<br>
Giuseppe Mattioli<br>
ISM-CNR<br>
Italy<br>
<br>
Quoting bahadir <<a href="mailto:bahadira@buffalo.edu">bahadira@buffalo.edu</a>>:<br>
<br>
> hi,<br>
> mayb this is a stupid question but i wonder if is it possible to<br>
> calculate bulk modulus under different pressures? or is it meaningless.<br>
> i have seen some articles that gives pressure vs. bulk modulus data. but<br>
> it confuses me.<br>
><br>
> thanks<br>
><br>
> --<br>
> Dr.Bahadir Altintas<br>
><br>
> * Dept. of Chemistry<br>
> SUNY Buffalo<br>
> NY,USA<br>
><br>
> * Abant Izzet Baysal University<br>
> Dept. of Computer Education<br>
> Bolu,Turkey<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
<br>
End of Pw_forum Digest, Vol 56, Issue 45<br>
****************************************<br>
</blockquote></div><br>