<div>Dear Gabriele </div>
<div> </div>
<div>Thank you for your reply. I am a new learner of fortran 90, so it is much more helpful, if you send me your source code. I will make some modification where necessary. Could you please send me a copy of that fortran code?<br>
<br></div>
<div class="gmail_quote">On Tue, Jun 23, 2009 at 6:08 PM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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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. Re: radius distribution function (Gabriele Sclauzero)<br>
2. Re: Separating Raman modes (<a href="mailto:alexandra.carvalho@epfl.ch">alexandra.carvalho@epfl.ch</a>)<br> 3. Zero of the electrostatic potential ? (Vladan Stevanovic)<br> 4. Re: Zero of the electrostatic potential ? (Gabriele Sclauzero)<br>
5. Re: Zero of the electrostatic potential ? (Lorenzo Paulatto)<br> 6. Re: Zero of the electrostatic potential ? (Stefano de Gironcoli)<br> 7. Re: Zero of the electrostatic potential ? (Paolo Giannozzi)<br><br><br>----------------------------------------------------------------------<br>
<br>Message: 1<br>Date: Tue, 23 Jun 2009 09:03:49 +0200<br>From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>Subject: Re: [Pw_forum] radius distribution function<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4A407E55.5070704@sissa.it">4A407E55.5070704@sissa.it</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>Dear Jay,<br><br>JAY wrote:<br>> Dear users<br>><br>
> Could anybody send me the fortran code for calculating radius<br>> distribution function? I would like to analyze the MD results. Many thanks.<br><br>If you meant "radial distribution function", I think you can find good recipes on how to<br>
write it on any molecular dynamics textbook, from the old classics by Frenkel-Smit or<br>Allen-Tildesley to the modern ones. If you are really in trouble I can send you a fortran<br>code from a course on atomistic simulations I followed at University (at the moment I'm<br>
not doing molecular dynamics calculations), but I think there are many people doing much<br>more sophisticated things on this forum. They could help you better than me.<br><br>GS<br><br><br><br>><br>> --<br>> Sincerely<br>
><br>> Jay<br>><br>><br>> ==============================================<br>> cn: Li, Jiaye<br>> en: Jay Y. Lee<br>><br>> M.S. in designing and developing novel materials<br>><br>
> Research experience:<br>> *ALD precursor. ie. Metal complexes<br>> *Surface modification. ie. Indium tin oxide, SiO2<br>> *Gas storage and adsorption. ie. Ionic Liquids<br>><br>> Skills:<br>> *ab-initial method, DFT simulation and Force Field simulation<br>
><br>> Please contact me at:<br>> 1. <a href="mailto:jameslipd@gmail.com">jameslipd@gmail.com</a> <mailto:<a href="mailto:jameslipd@gmail.com">jameslipd@gmail.com</a>> or<br>> 2. <a href="mailto:jameslibd@gmail.com">jameslibd@gmail.com</a> <mailto:<a href="mailto:jameslibd@gmail.com">jameslibd@gmail.com</a>><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><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
<br><br>------------------------------<br><br>Message: 2<br>Date: Tue, 23 Jun 2009 10:31:06 +0200<br>From: <a href="mailto:alexandra.carvalho@epfl.ch">alexandra.carvalho@epfl.ch</a><br>Subject: Re: [Pw_forum] Separating Raman modes<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:20090623103106.17671jzible9ehu2@webmail.epfl.ch">20090623103106.17671jzible9ehu2@webmail.epfl.ch</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";<br> format="flowed"<br><br>Dear Sophia,<br><br>To select which modes are Raman active you must use the selection rules.<br>The following paper may be of help (see also the tables in it):<br>
<br>Rosseau et al. Journal of Raman Spectroscopy 10, 253 (1981)<br><br>If you are starting, I recommend having a look at the selection rules<br>for molecules, for example in Tinkham, Group theory and Quantum<br>mechanics (Dover, 1992,NY) pp248.<br>
<br>Most likelly, you will be interested in the allowed transitions with highest<br>frequency.<br><br>Hope this helps,<br><br>Alexandra<br><br><br>Quoting Jonathan <<a href="mailto:sophia.nishad@gmail.com">sophia.nishad@gmail.com</a>>:<br>
<br>> Dear users,<br>><br>> I computed phonons only at the gamma point for a 64-atom binary<br>> alloy. How do I separate the three main Raman modes.<br>><br>> Would it be possible to get some help?<br>> thanks,<br>
> --<br>> Sophia<br>> UCB, USA<br>><br><br><br><br>--<br><br>Alexandra Carvalho,<br>Ceramics Laboratory<br>Swiss Federal Institute of Technology of Lausanne (EPFL)<br><br><br><br>------------------------------<br>
<br>Message: 3<br>Date: Tue, 23 Jun 2009 11:29:28 +0200<br>From: Vladan Stevanovic <<a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a>><br>Subject: [Pw_forum] Zero of the electrostatic potential ?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a href="mailto:4A40A078.4060305@epfl.ch">4A40A078.4060305@epfl.ch</a>><br>Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br>
<br>Dear Quantum-ESPRESSO users,<br><br>I am using QE for simulations of transition metal clusters. My question<br>is where the code places the vacuum level in such calculations<br>(nonperiodic systems in a big cell) ? To formulate differently, is it<br>
possible to compare directly KS eigenvalues from different calculations ?<br><br><br>Thanks,<br>Vladan Stevanovic<br><br>---------------------------------------------<br>Assistant-doctorant<br>EPFL SB IRRMA-GE<br>PH H2 435 (B?timent PH)<br>
Station 3<br>CH-1015 Lausanne<br>tel. : +41 (0)21 693 51 08<br>e-mail : <a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a><br>---------------------------------------------<br><br><br><br>------------------------------<br>
<br>Message: 4<br>Date: Tue, 23 Jun 2009 11:46:13 +0200<br>From: Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>><br>Subject: Re: [Pw_forum] Zero of the electrostatic potential ?<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4A40A465.40805@sissa.it">4A40A465.40805@sissa.it</a>><br>Content-Type: text/plain; charset=iso-8859-1; format=flowed<br><br><br><br>Vladan Stevanovic wrote:<br>> Dear Quantum-ESPRESSO users,<br>
><br>> I am using QE for simulations of transition metal clusters. My question<br>> is where the code places the vacuum level in such calculations<br>> (nonperiodic systems in a big cell) ? To formulate differently, is it<br>
<br>I think this question has been often posed and replied in the context of work-function<br>calculation. Please first try a search on the archives using 'work function' or something<br>similar as keys. You can also have a look to the example in<br>
<br>examples/WorkFct_example<br><br>in the QE folder.<br><br>> possible to compare directly KS eigenvalues from different calculations ?<br><br>If you want compare the distance between the eigenvalues and the Fermi energies in the<br>
respective systems, I think you can. In order to understand if you can compare the<br>absolute (i.e. not relative to E_F) value of the eigenvalues I think you must first find<br>the answer to your previous question.<br><br>
<br>GS<br><br><br>><br>><br>> Thanks,<br>> Vladan Stevanovic<br>><br>> ---------------------------------------------<br>> Assistant-doctorant<br>> EPFL SB IRRMA-GE<br>> PH H2 435 (B?timent PH)<br>
> Station 3<br>> CH-1015 Lausanne<br>> tel. : +41 (0)21 693 51 08<br>> e-mail : <a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a><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>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student |<br>| c/o: SISSA & CNR-INFM Democritos, |<br>| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>| phone: +39 040 3787 511 |<br>| skype: gurlonotturno |<br>o ------------------------------------------------ o<br>
<br><br>------------------------------<br><br>Message: 5<br>Date: Tue, 23 Jun 2009 12:00:01 +0200<br>From: "Lorenzo Paulatto" <<a href="mailto:paulatto@sissa.it">paulatto@sissa.it</a>><br>Subject: Re: [Pw_forum] Zero of the electrostatic potential ?<br>
To: <a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a>, "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <op.uvy12b18a8x26q@paulax><br>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>In data 23 giugno 2009 alle ore 11:29:28, Vladan Stevanovic<br><<a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a>> ha scritto:<br>> I am using QE for simulations of transition metal clusters. My question<br>
> is where the code places the vacuum level in such calculations<br>> (nonperiodic systems in a big cell) ?<br><br>Dear Vladan,<br>a non-periodic system in a big periodic cell is still a periodic system!<br>Hence, the integral of the potential over any possible choice of primitive<br>
cell has to be zero. This is a sufficient condition to find the zero.<br><br>> To formulate differently, is it<br>> possible to compare directly KS eigenvalues from different calculations ?<br><br>In general it is NOT possible to directly compare eigenvalues of different<br>
calculations, nevertheless they can be compared taking the Fermi energy as<br>reference.<br><br>best regards<br><br>--<br>Lorenzo Paulatto<br>SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>skype: paulatz<br>
www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br><br> *** save italian brains ***<br> <a href="http://saveitalianbrains.wordpress.com/" target="_blank">http://saveitalianbrains.wordpress.com/</a><br>
<br><br>------------------------------<br><br>Message: 6<br>Date: Tue, 23 Jun 2009 12:08:03 +0200<br>From: Stefano de Gironcoli <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>><br>Subject: Re: [Pw_forum] Zero of the electrostatic potential ?<br>
To: <a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a>, PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:4A40A983.7080108@sissa.it">4A40A983.7080108@sissa.it</a>><br>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed<br><br>The zero of the potential energy is the average electrostatic potential;<br>as such the eigenvalues in different systems cannot be directly compared.<br>
what you need yo do is to calculate the (electrostatic) potential energy<br>in the vacuum region where it should, at least for neutral systems, be<br>constant and take that as the zero of the energy.<br>In order to calculate the potential in the vacuum region one could adapt<br>
the example for the calculation of the Work Function in directory<br>examples/WorkFct_example.<br><br>stefano<br><br>Vladan Stevanovic wrote:<br>> Dear Quantum-ESPRESSO users,<br>><br>> I am using QE for simulations of transition metal clusters. My question<br>
> is where the code places the vacuum level in such calculations<br>> (nonperiodic systems in a big cell) ? To formulate differently, is it<br>> possible to compare directly KS eigenvalues from different calculations ?<br>
><br><br>> Thanks,<br>> Vladan Stevanovic<br>><br>> ---------------------------------------------<br>> Assistant-doctorant<br>> EPFL SB IRRMA-GE<br>> PH H2 435 (B?timent PH)<br>> Station 3<br>> CH-1015 Lausanne<br>
> tel. : +41 (0)21 693 51 08<br>> e-mail : <a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a><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><br>Message: 7<br>Date: Tue, 23 Jun 2009 12:07:10 +0200<br>From: Paolo Giannozzi <<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] Zero of the electrostatic potential ?<br>
To: <a href="mailto:vladan.stevanovic@epfl.ch">vladan.stevanovic@epfl.ch</a>, PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:8CD924AB-2D4E-402A-BF90-A3A392886FBB@democritos.it">8CD924AB-2D4E-402A-BF90-A3A392886FBB@democritos.it</a>><br>
Content-Type: text/plain; charset="us-ascii"<br><br><br>On Jun 23, 2009, at 11:29 , Vladan Stevanovic wrote:<br><br>> where the code places the vacuum level in such calculations<br>> (nonperiodic systems in a big cell) ? To formulate differently,<br>
> is it possible to compare directly KS eigenvalues from different<br>> calculations ?<br><br>short answer: no.<br><br>V(G=0) is calculated (finite or infinite systems doesn't matter)<br>as described in the attached notes. CP and PWscf have a<br>
different definition of V(0) so you get the same eigenvalues,<br>but displaced<br><br>P.<br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: plane_waves.tex<br>Type: application/octet-stream<br>
Size: 32445 bytes<br>Desc: not available<br>Url : <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090623/9e391ac7/attachment.obj" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20090623/9e391ac7/attachment.obj</a><br>
-------------- next part --------------<br><br><br>---<br>Paolo Giannozzi, Dept of Physics, University of Udine<br>via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br><br>
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<br><br>End of Pw_forum Digest, Vol 24, Issue 49<br>****************************************<br></blockquote></div><br><br clear="all">
<div></div><br>-- <br>Sincerely<br><br>Jay<br><br><br>==============================================<br>cn: Li, Jiaye <br>en: Jay Y. Lee<br><br>M.S. in designing and developing novel materials<br><br>Research experience: <br>
*ALD precursor. ie. Metal complexes<br>*Surface modification. ie. Indium tin oxide, SiO2<br>*Gas storage and adsorption. ie. Ionic Liquids<br><br>Skills:<br>*ab-initial method, DFT simulation and Force Field simulation<br>
<br>Please contact me at: <br>1. <a href="mailto:jameslipd@gmail.com">jameslipd@gmail.com</a> or<br>2. <a href="mailto:jameslibd@gmail.com">jameslibd@gmail.com</a><br><br>==============================================<br>