[Pw_forum] Quasi harmonic approximation

Mon Feb 27 07:10:13 CET 2012

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:

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> 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
>
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> ------------------------------
>
> 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.
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> ------------------------------
>
> 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
> >
> > _______________________________________________
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>
>
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