Dear Henry, There are some exmaples in your espresso directory espresso-4.3.2/QHA/Examples
Kind Regards ============================================== OUMA, Cecil Naphtaly Moro PhD. Student Physics Department, University of Pretoria, South Africa Private bag X20 Hatfield Pretoria 0028 Office 5-61, NW-1 Building Cell: +27 721385182 ============================================== "Clouds are not spheres, mountains are not cones, coastlines are not circles,and bark is not smooth, nor does lightning travel in a straight line." - Benoit Mandelbrot * 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. Quoted in E Mailly, **Eulogy on Quetelet 1874 * On Sun, Feb 26, 2012 at 10:22 PM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. producing network (kazempoor at ph.iut.ac.ir) > 2. Bulk modulus under pressure? (bahadir) > 3. Quasi harmonic approximation (henry odhiambo) > 4. Re: Bulk modulus under pressure? (Stefano Baroni) > 5. Re: Bulk modulus under pressure? (Giuseppe Mattioli) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 26 Feb 2012 13:26:16 +0330 (IRST) > From: kazempoor at ph.iut.ac.ir > Subject: [Pw_forum] producing network > To: pw_forum at pwscf.org > Message-ID: <d9eb1626-c1af-4883-a047-9cb6f4dba34b at mail1.iut.ac.ir> > Content-Type: text/plain; charset="utf-8" > > Dear All > 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 ? > Attached you find the xyz structure. > Best > > > Ali Kazempour > Physics Department, Isfahn University of Technology > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120226/5cf57261/attachment-0001.htm > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: mn_convert17526.xyz > Type: chemical/x-pdb > Size: 10701 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20120226/5cf57261/attachment-0001.pdb > > ------------------------------ > > Message: 2 > Date: Sun, 26 Feb 2012 14:51:20 -0500 > From: bahadir <bahadira at buffalo.edu> > Subject: [Pw_forum] Bulk modulus under pressure? > To: pw_forum at pwscf.org > Message-ID: <4F4A8D38.8000304 at buffalo.edu> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > hi, > mayb this is a stupid question but i wonder if is it possible to > calculate bulk modulus under different pressures? or is it meaningless. > i have seen some articles that gives pressure vs. bulk modulus data. but > it confuses me. > > thanks > > -- > Dr.Bahadir Altintas > > * Dept. of Chemistry > SUNY Buffalo > NY,USA > > * Abant Izzet Baysal University > Dept. of Computer Education > Bolu,Turkey > > > > ------------------------------ > > Message: 3 > Date: Sun, 26 Feb 2012 12:02:57 -0800 (PST) > From: henry odhiambo <henod2001 at yahoo.com> > Subject: [Pw_forum] Quasi harmonic approximation > To: pw_forum at pwscf.org > Message-ID: > <1330286577.70512.YahooMailClassic at web121004.mail.ne1.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hello users, > I am looking for a Quantum Espresso?example of a calculation involving > the?quasi-harmonic approximation. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20120226/1f2aad9f/attachment-0001.htm > > ------------------------------ > > Message: 4 > Date: Sun, 26 Feb 2012 21:18:49 +0100 > From: Stefano Baroni <baroni at sissa.it> > Subject: Re: [Pw_forum] Bulk modulus under pressure? > To: bahadir <bahadira at buffalo.edu> > Cc: "pw_forum at pwscf.org" <pw_forum at pwscf.org> > Message-ID: <74FDE756-49D4-414E-B966-2D159BA554C4 at sissa.it> > Content-Type: text/plain; charset=us-ascii > > 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 > > -- > Stefano Baroni, Trieste -- swift message written and sent on the go > > On 26/feb/2012, at 20:51, bahadir <bahadira at buffalo.edu> wrote: > > > hi, > > mayb this is a stupid question but i wonder if is it possible to > > calculate bulk modulus under different pressures? or is it meaningless. > > i have seen some articles that gives pressure vs. bulk modulus data. but > > it confuses me. > > > > thanks > > > > -- > > Dr.Bahadir Altintas > > > > * Dept. of Chemistry > > SUNY Buffalo > > NY,USA > > > > * Abant Izzet Baysal University > > Dept. of Computer Education > > Bolu,Turkey > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > ------------------------------ > > Message: 5 > Date: Sun, 26 Feb 2012 21:22:43 +0100 > From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > Subject: Re: [Pw_forum] Bulk modulus under pressure? > To: pw_forum at pwscf.org > Message-ID: <20120226212243.tdm9hbpji80kssgg at webmail.sic.rm.cnr.it> > Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; > format="flowed" > > > Dear Bahadir > The bulk modulus is -V(dP/dV). You may perform several vc-relax > calculations with different P targets and construct your P(V) curve. > Then you may calculate the derivative of the curve at a given P value. > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting bahadir <bahadira at buffalo.edu>: > > > hi, > > mayb this is a stupid question but i wonder if is it possible to > > calculate bulk modulus under different pressures? or is it meaningless. > > i have seen some articles that gives pressure vs. bulk modulus data. but > > it confuses me. > > > > thanks > > > > -- > > Dr.Bahadir Altintas > > > > * Dept. of Chemistry > > SUNY Buffalo > > NY,USA > > > > * Abant Izzet Baysal University > > Dept. of Computer Education > > Bolu,Turkey > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 56, Issue 45 > **************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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