[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
Do you mean the displacement modes in DFPT, as: Atomic displacements: "There are", i3, "irreducible representations" May the code mode_group.f90 be able to give you some idea~ -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-01-13 00:20:57,"Caloma Trumica" wrote: Hi Professor, Can you comment on this thread. Question again, how to induce the perturbation in PWSCF? Many Thanks. On Thu, Jan 12, 2012 at 10:06 AM, Lorenzo Paulatto wrote: On Thu, 12 Jan 2012 15:47:06 +0100, Caloma Trumica wrote: > Isn't it either by atomic displacement or electric field? It's done by density functional perturbation theory (DFPT). If you have never heard it before, you can start with these slides by Stefano baroni (http://stefano.baroni.me/presentations_files/lecture-ictp-Jan2011.pdf) and/or from chapter 19.3 in R.M. Martin's book (Electronic Structure, 2004) and follow the references to go in depth. bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120113/73d72b8e/attachment.htm
[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
On Jan 12, 2012, at 17:20 , Caloma Trumica wrote: > Can you comment on this thread. there is nothing to comment. The phonon code is very complex (36000 specific lines, plus many thousands more from PW and from libraries). I would say it is the most complex in the QE distribution. Without a clear idea of how the theory works, or even WITH a clear idea, it is hard to understand how the code works. The only way is to delve into the code and figure out what the different pieces do; then, locate the piece that performs the operations you are interested in. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
On Thu, 12 Jan 2012 15:47:06 +0100, Caloma Trumica wrote: > Isn't it either by atomic displacement or electric field? It's done by density functional perturbation theory (DFPT). If you have never heard it before, you can start with these slides by Stefano baroni (http://stefano.baroni.me/presentations_files/lecture-ictp-Jan2011.pdf) and/or from chapter 19.3 in R.M. Martin's book (Electronic Structure, 2004) and follow the references to go in depth. bests -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
Hi Professor, Can you comment on this thread. Question again, how to induce the perturbation in PWSCF? Many Thanks. On Thu, Jan 12, 2012 at 10:06 AM, Lorenzo Paulatto < Lorenzo.Paulatto at impmc.upmc.fr> wrote: > On Thu, 12 Jan 2012 15:47:06 +0100, Caloma Trumica > wrote: > > Isn't it either by atomic displacement or electric field? > > It's done by density functional perturbation theory (DFPT). If you have > never heard it before, you can start with these slides by Stefano baroni > (http://stefano.baroni.me/presentations_files/lecture-ictp-Jan2011.pdf) > and/or from chapter 19.3 in R.M. Martin's book (Electronic Structure, > 2004) and follow the references to go in depth. > > bests > > -- > Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120112/d1c73e6b/attachment-0001.htm
[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
Thanks.Axel. I was wondering how to make perturbations for the ground state wavefunctions in the Phonon code. Isn't it either by atomic displacement or electric field? On Thu, Jan 12, 2012 at 9:41 AM, Axel Kohlmeyer wrote: > On Wed, Jan 11, 2012 at 8:56 PM, Caloma Trumica wrote: > > Dear All, > > > > I could not find the name of the subroutine, which applies a pattern of > > atomic displacements in order to get the wavefunction perturbation in > any q > > vector? Could you please help me out? It is supposed to be hidden > somewhere > > in "PH" folder. > > if you compute perturbations, > there are no displacements. > that is the whole point. > > axel. > > > > > > Thanks. > > > > Andy Lau Postgraduate student from HKUST, China > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120112/08d5e741/attachment.htm
[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
On Wed, Jan 11, 2012 at 8:56 PM, Caloma Trumica wrote: > Dear All, > > I could not find the name of the subroutine, which applies a pattern of > atomic displacements in order to get the wavefunction perturbation in any q > vector? Could you please help me out? It is supposed to be hidden somewhere > in "PH" folder. if you compute perturbations, there are no displacements. that is the whole point. axel. > > Thanks. > > Andy Lau? Postgraduate student from HKUST, China > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] Which subroutine is related to the atomic displacement in DFPT
Dear All, I could not find the name of the subroutine, which applies a pattern of atomic displacements in order to get the wavefunction perturbation in any q vector? Could you please help me out? It is supposed to be hidden somewhere in "PH" folder. Thanks. Andy Lau Postgraduate student from HKUST, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120111/f5f86b8c/attachment.htm
