<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">i am a new user of quantum espresso<br>i want to study the phonon dispersion of CoPt (tetragonal<br>
cell (c/a=,95)) structure,with 2 atoms having position 0 0 0 , .5.5.5, <br>
<br> how can find the phonon dispersion and vibrational<br>energy<br><br><br>because i used the ph.x code to calculate the phonon dispersion at q = 0,<br><br>i found six branches with:<br> omega( 1) = -0.316230 [THz] = -10.548352 [cm-1]<br> omega( 2) = 1.110175 [THz] = 37.031704 [cm-1]<br> omega( 3) = 1.110175 [THz] = 37.031704 [cm-1]<br> omega( 4) = 4.301130 [THz] = 143.471216 [cm-1]<br> omega( 5) = 4.301130 [THz] = 143.471216 [cm-1]<br> omega( 6) = 5.145640 [THz]
= 171.641221 [cm-1]<br>is it correct?<br><br>thanks<br><br><br>for phonon calculation what should my position of atoms so that i can get<br>the vibrational energy from linear response theory<br>if i used the above i am getting 12 phonon branches is it correct?<br>suggestions may help to know more about it<br>thanks<br><br><br>--- En date de : <b>Mer 11.1.12, pw_forum-request@pwscf.org <i><pw_forum-request@pwscf.org></i></b> a écrit :<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>De: pw_forum-request@pwscf.org <pw_forum-request@pwscf.org><br>Objet: Pw_forum Digest, Vol 55, Issue 18<br>À: pw_forum@pwscf.org<br>Date: Mercredi 11 janvier 2012, 6h13<br><br><div class="plainMail">Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a ymailto="mailto:pw_forum-request@pwscf.org" href="/mc/compose?to=pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br><br>You can reach the person managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="/mc/compose?to=pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>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: MD calculation, and Conjugate Gradient? (Abdeslam Houari)<br> 2. Re: VCA (was:
no subject) (Paolo Giannozzi)<br> 3. Re: MD calculation, and Conjugate Gradient? (Paolo Giannozzi)<br> 4. Re: charge-density.dat file missing after SCF calculations<br> (Paolo Giannozzi)<br> 5. sn calculation (bhabya sahoo)<br> 6. Re: VCA (was: no subject) (Ali Tavana)<br> 7. Fwd: sn calculation (bhabya sahoo)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Tue, 10 Jan 2012 16:48:30 +0000 (GMT)<br>From: Abdeslam Houari <<a ymailto="mailto:habdslam@yahoo.fr" href="/mc/compose?to=habdslam@yahoo.fr">habdslam@yahoo.fr</a>><br>Subject: Re: [Pw_forum] MD calculation, and Conjugate Gradient?<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a
ymailto="mailto:1326214110.91893.YahooMailClassic@web27402.mail.ukl.yahoo.com" href="/mc/compose?to=1326214110.91893.YahooMailClassic@web27402.mail.ukl.yahoo.com">1326214110.91893.YahooMailClassic@web27402.mail.ukl.yahoo.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>I understand ... may be I was deceived by another ab inito code (without citing the name) where they specify "conjugate gradient" as a type of run of the molecular dynamics !!!? <br>Thanks a lot Y.P<br><br>--- En date de?: Mar 10.1.12, Yunpeng Wang <<a ymailto="mailto:yunpengwang@live.com" href="/mc/compose?to=yunpengwang@live.com">yunpengwang@live.com</a>> a ?crit?:<br><br>De: Yunpeng Wang <<a ymailto="mailto:yunpengwang@live.com" href="/mc/compose?to=yunpengwang@live.com">yunpengwang@live.com</a>><br>Objet: Re: [Pw_forum] MD calculation, and Conjugate Gradient?<br>?: <a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Date: Mardi 10 janvier 2012, 15h37<br><br><br><br><br><br>Meaning of MD is to follow the Newton equation with the total energy (kinetic energy plus interaction energy). However, the CG method is used to find the minimum interaction energy and kinetic energy makes no sense in CG method.<br><br>YP<br><br>Date: Tue, 10 Jan 2012 14:32:52 +0000<br>From: <a ymailto="mailto:habdslam@yahoo.fr" href="/mc/compose?to=habdslam@yahoo.fr">habdslam@yahoo.fr</a><br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Subject: [Pw_forum] MD calculation, and Conjugate Gradient?<br><br>Dear QE developers and users; <br>I'm using QE-4.3.2 and I wanna do Molecular Dynamics calculations, with Conjugate Gradient scheme... When looking to PWscf documentation (INPUT_PW) I find only the "verlet" and "langevin" algorithm for "calculation=md" !! I wanna be
sure if the conjugate gradient is included (possible) or not? <br><br>Thanks in advance<br>Best regards? ? <br><br>=======================================<br>Abdesalem HOUARI<br>-------------------------------------------------------------------------------------------<br>Department of physics, Theoretical Physics Laboratory<br>University of Bejaia-06000. Algeria.<br>E-mail:?<a ymailto="mailto:abdeslam.houari@univ-bejaia.dz" href="/mc/compose?to=abdeslam.houari@univ-bejaia.dz">abdeslam.houari@univ-bejaia.dz</a> & <a ymailto="mailto:habdslam@yahoo.fr" href="/mc/compose?to=habdslam@yahoo.fr">habdslam@yahoo.fr</a><br><a href="https://sites.google.com/site/houariabdeslam/homepage" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br>Phone: +213 34 21 53 04<br>Fax: +213 34 21 59 86<br>Cell phone: +213 551 36 29 01 (emergency only
!!)<br>========================================<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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>-----La pi?ce jointe associ?e suit-----<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a
href="http://www.democritos.it/pipermail/pw_forum/attachments/20120110/baacaa2b/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120110/baacaa2b/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 2<br>Date: Tue, 10 Jan 2012 18:31:52 +0100<br>From: Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] VCA (was: no subject)<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:0EF6524A-68CC-468A-8D8A-B25CF4473734@democritos.it" href="/mc/compose?to=0EF6524A-68CC-468A-8D8A-B25CF4473734@democritos.it">0EF6524A-68CC-468A-8D8A-B25CF4473734@democritos.it</a>><br>Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br><br><br>On Jan 10, 2012, at
8:22 , Ali Tavana wrote:<br><br>> I am looking for the reference paper for the VCA implementation<br>> in QE (i.e. virtual.x code).<br><br>there is no such paper. This is the VCA implementation in QE,<br>if I remember correctly:<br> V^{(vca)} = V_{loc)^{(vca)} + V_{nl}^{(vca)}<br>where<br> V_{loc)^{(vca)} = x V_{loc}^{(1)} + (1-x) V_{loc}^{(2)}<br>and<br> V_{nl)^{(vca)} = \sum_{ij} |\beta^{(1)}_i> x D^{(1)}_{ij} <\beta^ <br>{(1)}_j|<br> + \sum_{ij} |\beta^{(2)}_i> (1-x) D^{(2)}_{ij} <br><\beta^{(2)}_j|<br>where<br> V_{loc}^{(n)}(r) is the local part of PP n ;<br> \beta^{{n)}_i(r) are the projectors for PP n ;<br> D^{(n))_{ij} are the (bare) components of matrix D for PP n<br><br>P.<br>---<br>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>Univ. Udine, via delle Scienze 208,
33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br><br><br><br>------------------------------<br><br>Message: 3<br>Date: Tue, 10 Jan 2012 18:49:33 +0100<br>From: Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] MD calculation, and Conjugate Gradient?<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:637B6B27-1302-4B0E-833D-031B397AE9F6@democritos.it" href="/mc/compose?to=637B6B27-1302-4B0E-833D-031B397AE9F6@democritos.it">637B6B27-1302-4B0E-833D-031B397AE9F6@democritos.it</a>><br>Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed<br><br><br>On Jan 10, 2012, at 17:48 , Abdeslam Houari wrote:<br><br>> [...] they specify "conjugate gradient" as a type of run of the
<br>> molecular dynamics !!!<br><br>you can perform molecular dynamics, using a conjugate-gradient <br>algorithm to<br>solve the electronic problem at each step. The CP code can also do <br>this, by<br>the way, in addition to Car-Parrinello dynamics (which is a different <br>kind of<br>dynamics)<br><br>P.<br>---<br>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br><br><br><br>------------------------------<br><br>Message: 4<br>Date: Tue, 10 Jan 2012 18:55:13 +0100<br>From: Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a>><br>Subject: Re: [Pw_forum] charge-density.dat file missing after SCF<br> calculations<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a ymailto="mailto:DFABCDF6-69ED-4D1B-AB64-071010E2183F@democritos.it" href="/mc/compose?to=DFABCDF6-69ED-4D1B-AB64-071010E2183F@democritos.it">DFABCDF6-69ED-4D1B-AB64-071010E2183F@democritos.it</a>><br>Content-Type: text/plain; charset=US-ASCII; format=flowed<br><br><br>On Jan 10, 2012, at 14:38 , Kiss, Ioan wrote:<br><br>> However, after the NSCF calculation is finished there is no<br>> charge-density.dat file present in the prefix.save directory<br><br><br>this sounds hard to believe to me. The non-scf calculation<br>doesn't destroy the charge density file.<br><br>P.<br>---<br>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br><br><br><br>------------------------------<br><br>Message: 5<br>Date: Wed, 11 Jan 2012 01:22:15
+0530<br>From: bhabya sahoo <<a ymailto="mailto:bdslipun@gmail.com" href="/mc/compose?to=bdslipun@gmail.com">bdslipun@gmail.com</a>><br>Subject: [Pw_forum] sn calculation<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:CAJVAAvBWmMK_0-o-xdip_n0xaReLggghwevJgWSvT72G4p20SQ@mail.gmail.com" href="/mc/compose?to=CAJVAAvBWmMK_0-o-xdip_n0xaReLggghwevJgWSvT72G4p20SQ@mail.gmail.com">CAJVAAvBWmMK_0-o-xdip_n0xaReLggghwevJgWSvT72G4p20SQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>i am a new user of quantum espresso<br>i want study the alpha-beta transition of tin(Sn)<br>i found the phonon dispersion of alpha(diamond) structure<br>but for beta structure how can find the phonon dispersion and vibrational<br>energy<br><br><br>because i calculated the static calculation of beta tin
having tetragonal<br>cell (c/a=,546)<br>and 4 atoms having position 0 0 0 , .5.5.5, 0.5.75,.5 0 .25<br><br><br>for phonon calculation what should my position of atoms so that i can get<br>the vibrational energy from linear response theory<br>if i used the above i am getting 12 phonon branches is it correct?<br>suggestions may help to know more about it<br>thanks<br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>bd sahoo<br>barc<br>mumbai<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120111/43bb8163/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120111/43bb8163/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 6<br>Date: Wed, 11 Jan 2012 06:28:58 +0330<br>From: Ali Tavana <<a ymailto="mailto:tavana.ali@gmail.com"
href="/mc/compose?to=tavana.ali@gmail.com">tavana.ali@gmail.com</a>><br>Subject: Re: [Pw_forum] VCA (was: no subject)<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CALvVrfDGizFEx-mcz=GQ+Xx1-fSBBVPAd+mDyUunf-XLL66s=<a ymailto="mailto:Q@mail.gmail.com" href="/mc/compose?to=Q@mail.gmail.com">Q@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Thank you very much.<br><br><br>Ali Tavana, PhD.,<br>Assistant Prof.,<br>Department of Physics,<br>University of Mohaghegh Ardabili,<br>Ardabil, Iran.<br><br>TEL: +98 451 5512081 (2430)<br>FAX: +98 451 5514701<br>EMAIL: <a ymailto="mailto:a_tavana@alum.sharif.edu" href="/mc/compose?to=a_tavana@alum.sharif.edu">a_tavana@alum.sharif.edu</a>, <a ymailto="mailto:tavana@uma.ac.ir" href="/mc/compose?to=tavana@uma.ac.ir">tavana@uma.ac.ir</a><br><br><br><br><br>On Tue,
Jan 10, 2012 at 9:01 PM, Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a>>wrote:<br><br>><br>> On Jan 10, 2012, at 8:22 , Ali Tavana wrote:<br>><br>> > I am looking for the reference paper for the VCA implementation<br>> > in QE (i.e. virtual.x code).<br>><br>> there is no such paper. This is the VCA implementation in QE,<br>> if I remember correctly:<br>> V^{(vca)} = V_{loc)^{(vca)} + V_{nl}^{(vca)}<br>> where<br>> V_{loc)^{(vca)} = x V_{loc}^{(1)} + (1-x) V_{loc}^{(2)}<br>> and<br>> V_{nl)^{(vca)} = \sum_{ij} |\beta^{(1)}_i> x D^{(1)}_{ij} <\beta^<br>> {(1)}_j|<br>> + \sum_{ij} |\beta^{(2)}_i> (1-x) D^{(2)}_{ij}<br>> <\beta^{(2)}_j|<br>> where<br>> V_{loc}^{(n)}(r) is
the local part of PP n ;<br>> \beta^{{n)}_i(r) are the projectors for PP n ;<br>> D^{(n))_{ij} are the (bare) components of matrix D for PP n<br>><br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>><br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120111/2caf45fe/attachment-0001.htm"
target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120111/2caf45fe/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 7<br>Date: Tue, 10 Jan 2012 21:13:40 -0800<br>From: bhabya sahoo <<a ymailto="mailto:bdslipun@gmail.com" href="/mc/compose?to=bdslipun@gmail.com">bdslipun@gmail.com</a>><br>Subject: [Pw_forum] Fwd: sn calculation<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <CAJVAAvBmeW3MvkfrZ+<a ymailto="mailto:5B6H8RxDH-Xg7RuKrd0Pt8JKNWoHFm0A@mail.gmail.com" href="/mc/compose?to=5B6H8RxDH-Xg7RuKrd0Pt8JKNWoHFm0A@mail.gmail.com">5B6H8RxDH-Xg7RuKrd0Pt8JKNWoHFm0A@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>---------- Forwarded message ----------<br>From: bhabya sahoo <<a ymailto="mailto:bdslipun@gmail.com"
href="/mc/compose?to=bdslipun@gmail.com">bdslipun@gmail.com</a>><br>Date: Tue, Jan 10, 2012 at 11:52 AM<br>Subject: sn calculation<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><br><br>i am a new user of quantum espresso<br>i want study the alpha-beta transition of tin(Sn)<br>i found the phonon dispersion of alpha(diamond) structure<br>but for beta structure how can find the phonon dispersion and vibrational<br>energy<br><br><br>because i calculated the static calculation of beta tin having tetragonal<br>cell (c/a=,546)<br>and 4 atoms having position 0 0 0 , .5.5.5, 0.5.75,.5 0 .25<br><br><br>for phonon calculation what should my position of atoms so that i can get<br>the vibrational energy from linear response theory<br>if i used the above i am getting 12 phonon branches is it correct?<br>suggestions may help to know more about
it<br>thanks<br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>bd sahoo<br>barc<br>mumbai<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20120110/12c25ea1/attachment.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20120110/12c25ea1/attachment.htm</a> <br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=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>End of Pw_forum Digest, Vol 55, Issue 18<br>****************************************<br></div></blockquote></td></tr></table>