<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">May I suggest that you invest a few weeks studying a textbook in electronic-structure theory? There are a few that you may want to consider. <div><br></div><div><a href="http://books.google.it/books?id=dmRTFLpSGNsC&printsec=frontcover&dq=electronic+structure+kohanoff&source=gbs_similarbooks_s&cad=1#v=onepage&q=electronic%20structure%20kohanoff&f=false">http://books.google.it/books?id=dmRTFLpSGNsC&printsec=frontcover&dq=electronic+structure+kohanoff&source=gbs_similarbooks_s&cad=1#v=onepage&q=electronic%20structure%20kohanoff&f=false</a></div><div><br></div><div><a href="http://books.google.it/books?id=v2ElZFCKeBsC&printsec=frontcover&dq=electronic+structure+kohanoff&source=bl&ots=t9ik5Q69eT&sig=ReaoOtMe5vd8XOgROiwHmqfeJP4&hl=it&ei=708XTIPONNmpsQby48XYCQ&sa=X&oi=book_result&ct=result&resnum=1&ved=0CB0Q6AEwAA#v=onepage&q&f=false">http://books.google.it/books?id=v2ElZFCKeBsC&printsec=frontcover&dq=electronic+structure+kohanoff&source=bl&ots=t9ik5Q69eT&sig=ReaoOtMe5vd8XOgROiwHmqfeJP4&hl=it&ei=708XTIPONNmpsQby48XYCQ&sa=X&oi=book_result&ct=result&resnum=1&ved=0CB0Q6AEwAA#v=onepage&q&f=false</a></div><div><br></div><div><a href="http://books.google.it/books?id=yZrkcSwlr2YC&printsec=frontcover&dq=electronic+structure+kohanoff&source=gbs_similarbooks_s&cad=1#v=onepage&q&f=false">http://books.google.it/books?id=yZrkcSwlr2YC&printsec=frontcover&dq=electronic+structure+kohanoff&source=gbs_similarbooks_s&cad=1#v=onepage&q&f=false</a></div><div><br></div><div>Also, may I implore you *NOT* to hit "reply" to digest mailing to write to this forum, and take the few seconds that are needed to specify an intelligible "subject" in the appropriate e-mail field?</div><div><br></div><div>Have fun studying and learning!</div><div><br></div><div>Stefano B</div><div><br><div><div>On Jun 15, 2010, at 9:45 AM, Thaneshwor Kaloni wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear All,<br>What is the relation between ibrav , celldm, electron, ecuoff, smearing?<br>I will be really happy, if somebody write me about my question.<br> Sincerely<br>Thaneshwor Kaloni<br>SNBNCBS<br><br><div class="gmail_quote">
On Tue, Jun 15, 2010 at 11:38 AM, <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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. Re: Pw_forum Digest, Vol 36, Issue 38 (Stefano Baroni)<br>
2. Re: right method (Eyvaz Isaev)<br>
3. total potential plot (Matteo Cococcioni)<br>
4. Re: Computing Second order response (loc duong ding)<br>
5. Can we use "Blue moon sampling" in PWSCF<br>
(<a href="mailto:yukihiro_okuno@fujifilm.co.jp">yukihiro_okuno@fujifilm.co.jp</a>)<br>
6. Wrong Mn Pdos Orbital (nand)<br>
7. Re: Wrong Mn Pdos Orbital (Bipul Rakshit)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 14 Jun 2010 21:46:21 +0200<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>
Subject: Re: [Pw_forum] Pw_forum Digest, Vol 36, Issue 38<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:00C95B98-1653-45E2-866D-DD6CA6B61BCD@sissa.it">00C95B98-1653-45E2-866D-DD6CA6B61BCD@sissa.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Thaneshwor,<br>
<br>
The total energy of graphite, as provided by any simple XC functional, is crap 'cause simple XC functionals fail to provide an (even approximate) account of the weak dispersion forces responsible for the inter-plane binding.<br>
<br>
This being said, the calculation of atomic energies also poses some problems, because isolated atoms 9such as C, have open electron shells, whose multiplet structure is not straightforward to describe using DFT.<br>
<br>
All this considered, a sensible strategy would be to compare the energy of closed-shell structures, not dramatically affected by dispersion forces, nor generacy effects. You may want, for instance, to compare the energy of a single graphene sheet (plus the appropriate amount of hydrogen molecules) with the energy of the (appropriate amount of) methane molecules (or something of that sort).<br>
<br>
Hope you see the main point(s) and you can provide by yourself the missing pieces of the argument.<br>
<br>
SB<br>
<br>
PS: please, take the time of indicating the actual subject of your post in the "subject field" and remove all the unnecessary attachments from it.<br>
<br>
<br>
On Jun 14, 2010, at 7:27 PM, Thaneshwor Kaloni wrote:<br>
<br>
> Dear All,<br>
> I have total energy of graphite, I need to calculate the cohesive energy of the system, for that I need to calculate the energy of single carbon atom, so would any one help me?<br>
> Thaneshwor Kaloni<br>
> PhD student<br>
> SNBNCBS<br>
> kolkata<br>
> <a href="http://www.bose.res.in/" target="_blank">www.bose.res.in</a><br>
<br>
---<br>
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br>
<a href="http://stefano.baroni.me/" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<br>
<br>
La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget<br>
<br>
Please, if possible, don't send me MS Word or PowerPoint attachments<br>
Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>
<br>
<br>
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<br>
<br>
<br>
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Message: 2<br>
Date: Mon, 14 Jun 2010 13:21:25 -0700 (PDT)<br>
From: Eyvaz Isaev <<a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>><br>
Subject: Re: [Pw_forum] right method<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:399436.78749.qm@web65713.mail.ac4.yahoo.com">399436.78749.qm@web65713.mail.ac4.yahoo.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Dear Vicky,<br>
<br>
--- On Mon, 6/14/10, vicky singh <<a href="mailto:kirtinandan07@gmail.com">kirtinandan07@gmail.com</a>> wrote:<br>
<br>
> Now what is the right method.<br>
<br>
The right method is "Try and Fail".<br>
<br>
> i need the result which has to have the reliability. is there<br>
> any way out.<br>
<br>
The reliability is your responsibility. You should do many tests,<br>
verify and trust your own results. That is the way.<br>
<br>
Bests,<br>
Eyvaz.<br>
-------------------------------------------------------------------<br>
Prof. Eyvaz Isaev,<br>
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden<br>
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,<br>
<a href="mailto:isaev@ifm.liu.se">isaev@ifm.liu.se</a>, <a href="mailto:eyvaz_isaev@yahoo.com">eyvaz_isaev@yahoo.com</a>?<br>
<br>
<br>
<br>
<br>
<br>
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Message: 3<br>
Date: Mon, 14 Jun 2010 15:50:09 -0500<br>
From: Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>><br>
Subject: [Pw_forum] total potential plot<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4C169601.8090402@umn.edu">4C169601.8090402@umn.edu</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>
<br>
Dear all,<br>
<br>
I have two technical questions. I'm interested in a (2d or 3d) plot of<br>
the total potential the electrons are subjected to<br>
(V_ext + V_H + V_xc).<br>
<br>
1) If I read Doc/INPUT_PP I find:<br>
<br>
Variable: plot_num<br>
<br>
Type: INTEGER<br>
Description: selects what to save in filplot:<br>
<br>
0 = charge<br>
<br>
1 = total potential V_bare+V_H + V_xc<br>
<br>
2 = local ionic potential<br>
<br>
3 = local density of states at e_fermi<br>
<br>
4 = local density of electronic entropy<br>
<br>
5 = STM images<br>
<br>
6 = spin polarization (rho(up)-rho(down))<br>
<br>
7 = |psi|^2<br>
<br>
<br>
So, I guess, the total potential is the sum of two files obtained with a<br>
pp.x run with plot_num = 1 and a second with plot_num = 2.<br>
If I do this the result is reasonable (e.g., the potential is attractive<br>
around the ions and positive in other regions where<br>
electronic charge mostly concentrates). However I'm not 100% sure this<br>
is right. For example, is there any overlap (redundance) between<br>
the quantities obtained with plot_num = 1 and plot_num = 2? I have given<br>
a look to the routines but doesn't look too easy to understand....<br>
<br>
2) is there any known reason why plotrho fails when trying to make a 2D<br>
plot of the potential? following example05 I can obtain<br>
2D plots of the charge density with no problem, but not the potential.<br>
The files have the same format except for the fact that the potential<br>
can go negative. is this the problem?<br>
<br>
Thanks,<br>
<br>
Matteo<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Mon, 14 Jun 2010 18:50:18 -0700 (PDT)<br>
From: loc duong ding <<a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>><br>
Subject: Re: [Pw_forum] Computing Second order response<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:34603.31563.qm@web38808.mail.mud.yahoo.com">34603.31563.qm@web38808.mail.mud.yahoo.com</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
I calculate zigag nano ribbon with hydrogen terminated at the edge. I checked DOS that showed no gap.<br>
<br>
> yes - SB<br>
<br>
On Jun 14, 2010, at<br>
>> 11:03 AM, loc duong ding wrote:<br>
<br>
>> what's the gap of the<br>
> unperturbed<br>
>> system?<br>
>> SB<br>
><br>
> Actually, this<br>
> is the firs time I calculate the Raman spectrum. I don't clear about the gap of<br>
> the unperturbed system? It means the electronic band gap?<br>
><br>
> I<br>
> appreciate to your explanation. I am sorry about my late reply.<br>
><br>
><br>
><br>
><br>
>>> On May 31, 2010, at 6:10 PM, loc duong ding<br>
><br>
>>> wrote:<br>
><br>
>>> Dear all,<br>
>>><br>
><br>
>>> I want calculated IR and Raman of<br>
>>> nanoribbon.<br>
> The problem is when the code calcualtion second order response, it<br>
><br>
>>> is not convergence.<br>
<br>
-----------------------------------------------<br>
Loc Duong Dinh<br>
Ms-Ph.D Student<br>
Sungkyunkwan Advanced Institute of Nanotechnology,<br>
Sungkyunkwan University,<br>
Suwon, 440-746, Korea<br>
Email: <a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>, <a href="mailto:ddloc@skku.edu">ddloc@skku.edu</a><br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Tue, 15 Jun 2010 12:06:30 +0900<br>
From: <a href="mailto:yukihiro_okuno@fujifilm.co.jp">yukihiro_okuno@fujifilm.co.jp</a><br>
Subject: [Pw_forum] Can we use "Blue moon sampling" in PWSCF<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:OF6125EE5C.936BE9EA-ON49257743.001053D1-49257743.001111A5@mta.fujifilm.co.jp">OF6125EE5C.936BE9EA-ON49257743.001053D1-49257743.001111A5@mta.fujifilm.co.jp</a>><br>
<br>
Content-Type: text/plain; charset=US-ASCII<br>
<br>
<br>
Dear PWSCF users and developmers.<br>
<br>
We want to calculate the reactive system and in order to calculate<br>
<br>
such a system, I knew the constrained dynamics is useful like<br>
<br>
J.Am.Chem.Soc (1998) vol 120 2746<br>
<br>
which use "Blue moon sampling" that imposes constrained condition<br>
in MD.<br>
<br>
(Blue moon sampling's paper are<br>
<br>
Journal of Chemical Physics vol 109 7737 (1998) )<br>
<br>
Can we use "Blue moon sampling" in PWSCF ?<br>
<br>
(I found in CPV, there are "SHAKE" method and can we use<br>
<br>
it instead of "Blue moon sampling " ? )<br>
<br>
Sincerely.<br>
<br>
Yukihiro Okuno.<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Mon, 14 Jun 2010 22:50:54 -0700 (PDT)<br>
From: nand <<a href="mailto:rana_nand@yahoo.com">rana_nand@yahoo.com</a>><br>
Subject: [Pw_forum] Wrong Mn Pdos Orbital<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:564352.34465.qm@web65810.mail.ac4.yahoo.com">564352.34465.qm@web65810.mail.ac4.yahoo.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Hi All,<br>
When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As atoms in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d when i am expecting wfc to be 3d. How ever it gets corrected automatically for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i can assume it to be 3d and why we get this error.<br>
<br>
Thanking in advance<br>
<br>
Nand Kr Rana<br>
Ranchi Univeristy<br>
Inadia<br>
<br>
<br>
<br>
<br>
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Message: 7<br>
Date: Tue, 15 Jun 2010 11:23:16 +0530<br>
From: Bipul Rakshit <<a href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</a>><br>
Subject: Re: [Pw_forum] Wrong Mn Pdos Orbital<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTiktADV1G7jKwxfE5H97U_hjSuomD5ZsUdeUlPyJ@mail.gmail.com">AANLkTiktADV1G7jKwxfE5H97U_hjSuomD5ZsUdeUlPyJ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
the 5d here doesnt mean the principle quantum no.=5<br>
<br>
<br>
<br>
On Tue, Jun 15, 2010 at 11:20 AM, nand <<a href="mailto:rana_nand@yahoo.com">rana_nand@yahoo.com</a>> wrote:<br>
<br>
> Hi All,<br>
> When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As atoms<br>
> in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d<br>
> when i am expecting wfc to be 3d. How ever it gets corrected automatically<br>
> for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug or i<br>
> can assume it to be 3d and why we get this error.<br>
><br>
> Thanking in advance<br>
><br>
> Nand Kr Rana<br>
> Ranchi Univeristy<br>
> Inadia<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>
<br>
<br>
--<br>
Dr. Bipul Rakshit<br>
Research Associate,<br>
S N Bose Centre for Basic Sciences,<br>
Salt Lake,<br>
Kolkata 700 098<br>
India<br>
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End of Pw_forum Digest, Vol 36, Issue 40<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>###################################<br>******************************************<br>Thaneshwor Prashad Kaloni<br>TWAS-BOSE FELLOW /JRF<br>S N Bose national Centre for Basic Sciences<br>
Kolkata 700098,<br>INDIA<br>
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<span class="Apple-style-span" style="font-size: 14px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div><div><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br class="webkit-block-placeholder"></span></font></div></div></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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