Dear Gabriele 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?
On Tue, Jun 23, 2009 at 6:08 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. Re: radius distribution function (Gabriele Sclauzero) > 2. Re: Separating Raman modes (alexandra.carvalho at epfl.ch) > 3. Zero of the electrostatic potential ? (Vladan Stevanovic) > 4. Re: Zero of the electrostatic potential ? (Gabriele Sclauzero) > 5. Re: Zero of the electrostatic potential ? (Lorenzo Paulatto) > 6. Re: Zero of the electrostatic potential ? (Stefano de Gironcoli) > 7. Re: Zero of the electrostatic potential ? (Paolo Giannozzi) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 23 Jun 2009 09:03:49 +0200 > From: Gabriele Sclauzero <sclauzer at sissa.it> > Subject: Re: [Pw_forum] radius distribution function > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4A407E55.5070704 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Dear Jay, > > JAY wrote: > > Dear users > > > > Could anybody send me the fortran code for calculating radius > > distribution function? I would like to analyze the MD results. Many > thanks. > > If you meant "radial distribution function", I think you can find good > recipes on how to > write it on any molecular dynamics textbook, from the old classics by > Frenkel-Smit or > Allen-Tildesley to the modern ones. If you are really in trouble I can send > you a fortran > code from a course on atomistic simulations I followed at University (at > the moment I'm > not doing molecular dynamics calculations), but I think there are many > people doing much > more sophisticated things on this forum. They could help you better than > me. > > GS > > > > > > > -- > > Sincerely > > > > Jay > > > > > > ============================================== > > cn: Li, Jiaye > > en: Jay Y. Lee > > > > M.S. in designing and developing novel materials > > > > Research experience: > > *ALD precursor. ie. Metal complexes > > *Surface modification. ie. Indium tin oxide, SiO2 > > *Gas storage and adsorption. ie. Ionic Liquids > > > > Skills: > > *ab-initial method, DFT simulation and Force Field simulation > > > > Please contact me at: > > 1. jameslipd at gmail.com <mailto:jameslipd at gmail.com> or > > 2. jameslibd at gmail.com <mailto:jameslibd at gmail.com> > > > > ============================================== > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > > > ------------------------------ > > Message: 2 > Date: Tue, 23 Jun 2009 10:31:06 +0200 > From: alexandra.carvalho at epfl.ch > Subject: Re: [Pw_forum] Separating Raman modes > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <20090623103106.17671jzible9ehu2 at webmail.epfl.ch> > Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; > format="flowed" > > Dear Sophia, > > To select which modes are Raman active you must use the selection rules. > The following paper may be of help (see also the tables in it): > > Rosseau et al. Journal of Raman Spectroscopy 10, 253 (1981) > > If you are starting, I recommend having a look at the selection rules > for molecules, for example in Tinkham, Group theory and Quantum > mechanics (Dover, 1992,NY) pp248. > > Most likelly, you will be interested in the allowed transitions with > highest > frequency. > > Hope this helps, > > Alexandra > > > Quoting Jonathan <sophia.nishad at gmail.com>: > > > Dear users, > > > > I computed phonons only at the gamma point for a 64-atom binary > > alloy. How do I separate the three main Raman modes. > > > > Would it be possible to get some help? > > thanks, > > -- > > Sophia > > UCB, USA > > > > > > -- > > Alexandra Carvalho, > Ceramics Laboratory > Swiss Federal Institute of Technology of Lausanne (EPFL) > > > > ------------------------------ > > Message: 3 > Date: Tue, 23 Jun 2009 11:29:28 +0200 > From: Vladan Stevanovic <vladan.stevanovic at epfl.ch> > Subject: [Pw_forum] Zero of the electrostatic potential ? > To: pw_forum at pwscf.org > Message-ID: <4A40A078.4060305 at epfl.ch> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > Dear Quantum-ESPRESSO users, > > I am using QE for simulations of transition metal clusters. My question > is where the code places the vacuum level in such calculations > (nonperiodic systems in a big cell) ? To formulate differently, is it > possible to compare directly KS eigenvalues from different calculations ? > > > Thanks, > Vladan Stevanovic > > --------------------------------------------- > Assistant-doctorant > EPFL SB IRRMA-GE > PH H2 435 (B?timent PH) > Station 3 > CH-1015 Lausanne > tel. : +41 (0)21 693 51 08 > e-mail : vladan.stevanovic at epfl.ch > --------------------------------------------- > > > > ------------------------------ > > Message: 4 > Date: Tue, 23 Jun 2009 11:46:13 +0200 > From: Gabriele Sclauzero <sclauzer at sissa.it> > Subject: Re: [Pw_forum] Zero of the electrostatic potential ? > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4A40A465.40805 at sissa.it> > Content-Type: text/plain; charset=iso-8859-1; format=flowed > > > > Vladan Stevanovic wrote: > > Dear Quantum-ESPRESSO users, > > > > I am using QE for simulations of transition metal clusters. My question > > is where the code places the vacuum level in such calculations > > (nonperiodic systems in a big cell) ? To formulate differently, is it > > I think this question has been often posed and replied in the context of > work-function > calculation. Please first try a search on the archives using 'work > function' or something > similar as keys. You can also have a look to the example in > > examples/WorkFct_example > > in the QE folder. > > > possible to compare directly KS eigenvalues from different calculations ? > > If you want compare the distance between the eigenvalues and the Fermi > energies in the > respective systems, I think you can. In order to understand if you can > compare the > absolute (i.e. not relative to E_F) value of the eigenvalues I think you > must first find > the answer to your previous question. > > > GS > > > > > > > > Thanks, > > Vladan Stevanovic > > > > --------------------------------------------- > > Assistant-doctorant > > EPFL SB IRRMA-GE > > PH H2 435 (B?timent PH) > > Station 3 > > CH-1015 Lausanne > > tel. : +41 (0)21 693 51 08 > > e-mail : vladan.stevanovic at epfl.ch > > --------------------------------------------- > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > > > o ------------------------------------------------ o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > | via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o ------------------------------------------------ o > > > ------------------------------ > > Message: 5 > Date: Tue, 23 Jun 2009 12:00:01 +0200 > From: "Lorenzo Paulatto" <paulatto at sissa.it> > Subject: Re: [Pw_forum] Zero of the electrostatic potential ? > To: vladan.stevanovic at epfl.ch, "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <op.uvy12b18a8x26q at paulax> > Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes > > In data 23 giugno 2009 alle ore 11:29:28, Vladan Stevanovic > <vladan.stevanovic at epfl.ch> ha scritto: > > I am using QE for simulations of transition metal clusters. My question > > is where the code places the vacuum level in such calculations > > (nonperiodic systems in a big cell) ? > > Dear Vladan, > a non-periodic system in a big periodic cell is still a periodic system! > Hence, the integral of the potential over any possible choice of primitive > cell has to be zero. This is a sufficient condition to find the zero. > > > To formulate differently, is it > > possible to compare directly KS eigenvalues from different calculations ? > > In general it is NOT possible to directly compare eigenvalues of different > calculations, nevertheless they can be compared taking the Fermi energy as > reference. > > best regards > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > > > ------------------------------ > > Message: 6 > Date: Tue, 23 Jun 2009 12:08:03 +0200 > From: Stefano de Gironcoli <degironc at sissa.it> > Subject: Re: [Pw_forum] Zero of the electrostatic potential ? > To: vladan.stevanovic at epfl.ch, PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4A40A983.7080108 at sissa.it> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > The zero of the potential energy is the average electrostatic potential; > as such the eigenvalues in different systems cannot be directly compared. > what you need yo do is to calculate the (electrostatic) potential energy > in the vacuum region where it should, at least for neutral systems, be > constant and take that as the zero of the energy. > In order to calculate the potential in the vacuum region one could adapt > the example for the calculation of the Work Function in directory > examples/WorkFct_example. > > stefano > > Vladan Stevanovic wrote: > > Dear Quantum-ESPRESSO users, > > > > I am using QE for simulations of transition metal clusters. My question > > is where the code places the vacuum level in such calculations > > (nonperiodic systems in a big cell) ? To formulate differently, is it > > possible to compare directly KS eigenvalues from different calculations ? > > > > > Thanks, > > Vladan Stevanovic > > > > --------------------------------------------- > > Assistant-doctorant > > EPFL SB IRRMA-GE > > PH H2 435 (B?timent PH) > > Station 3 > > CH-1015 Lausanne > > tel. : +41 (0)21 693 51 08 > > e-mail : vladan.stevanovic at epfl.ch > > --------------------------------------------- > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 7 > Date: Tue, 23 Jun 2009 12:07:10 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Zero of the electrostatic potential ? > To: vladan.stevanovic at epfl.ch, PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <8CD924AB-2D4E-402A-BF90-A3A392886FBB at democritos.it> > Content-Type: text/plain; charset="us-ascii" > > > On Jun 23, 2009, at 11:29 , Vladan Stevanovic wrote: > > > where the code places the vacuum level in such calculations > > (nonperiodic systems in a big cell) ? To formulate differently, > > is it possible to compare directly KS eigenvalues from different > > calculations ? > > short answer: no. > > V(G=0) is calculated (finite or infinite systems doesn't matter) > as described in the attached notes. CP and PWscf have a > different definition of V(0) so you get the same eigenvalues, > but displaced > > P. > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: plane_waves.tex > Type: application/octet-stream > Size: 32445 bytes > Desc: not available > Url : > http://www.democritos.it/pipermail/pw_forum/attachments/20090623/9e391ac7/attachment.obj > -------------- next part -------------- > > > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 24, Issue 49 > **************************************** > -- Sincerely Jay ============================================== cn: Li, Jiaye en: Jay Y. Lee M.S. in designing and developing novel materials Research experience: *ALD precursor. ie. Metal complexes *Surface modification. ie. Indium tin oxide, SiO2 *Gas storage and adsorption. ie. Ionic Liquids Skills: *ab-initial method, DFT simulation and Force Field simulation Please contact me at: 1. jameslipd at gmail.com or 2. jameslibd at gmail.com ============================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090623/986ea614/attachment-0001.htm
