Dear All, Could anyone please help me regarding how to use ram.x executable to calculate raman tensors?. Actually, in the example15, it is given but I didn't find the ram.x executable after successful installation of the package.
Thanks, Arun > 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. file.xml (Mansoureh Pashangpour) > 2. k-points mismatch (Eyvaz Isaev) > 3. Sorry (Eyvaz Isaev) > 4. Re: file.xml (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 5 Oct 2008 10:07:45 +0330 > From: "Mansoureh Pashangpour" <mansourehp at gmail.com> > Subject: [Pw_forum] file.xml > To: Pw_forum at pwscf.org > Message-ID: > <cbe1626b0810042337v3c227508x8e954e479a6554ee at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear all > How can I plot a file with xml format? > good luck > Mansoureh > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20081005/0be70685/attachment.html > > ------------------------------ > > Message: 2 > Date: Sun, 5 Oct 2008 04:46:05 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: [Pw_forum] k-points mismatch > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <829678.87709.qm at web65715.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > Dear developers, > > I have observed a mismatch between k-points generated > by means of kpoints.x and phonons program, ph.x. > > The problem is that first I did phonon calculations for a base centered > orthorhombic cell (ibrav=9) using 4x2x2 mesh (10 q-points) and got an > error message from q2r.x "q not allowed". > Well, something is wrong with the q-points. > Then I tried to generate q-points using kpoints.x which stated that 4x2x2 > mesh "has not the correct symmetry" and gave only 6 q-points. > OK, I used 4x3x3 to generate q-points and got 10 q-points without any > message from kpoints.x. > But when I started phonons with 4x3x3 q-mesh, the ph.x program generated > 14 q-points. > > Can someone explain such kind discrepancy between two programs generating > q-points? I used c/a=1.720447 > and b/a=1.857204. > > Bests, > Eyvaz. > > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > --- On Sun, 10/5/08, willy kohn <willykohn at gmail.com> wrote: > >> From: willy kohn <willykohn at gmail.com> >> Subject: Re: [Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter >> pseudopotential >> To: eyvaz_isaev at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org> >> Date: Sunday, October 5, 2008, 5:33 AM >> Dear Eyvaz: >> Thank you for your long reply. What you mentioned was >> correct. I didn't >> expect LDA PP's can gave me a good prediction to the >> band gap and in fact >> the band gap given by the PP is closer to the experimental >> data than other >> PP's. What I would like to know is what value for Ge is >> 'typical' or >> 'normal' for a LDA PP. >> >> Best, >> >> Wei >> >> On Thu, Oct 2, 2008 at 7:10 PM, Eyvaz Isaev >> <eyvaz_isaev at yahoo.com> wrote: >> >> > Dear Willy, >> > >> > --- On Fri, 10/3/08, willy kohn >> <willykohn at gmail.com> wrote: >> > >> > > I was told that with a LDA PP, Ge has a vanishing >> > > or negative band gap at Gamma point. But with >> this PP, > it has a gap of >> > 0.50eV (using experimental lattice) or >> > > 0.80 eV (after relaxation). >> > >> > Please recall that we use the Density Functional >> Theory, that is the theory >> > of the ground state, and it is not obliged to give >> correct excitation >> > energies in semiconductors. Besides, we apply the >> Local Density >> > Approximation which underestimates the band gap, even >> gives negative band >> > gap in Ge. This is well known fact. The source of this >> fault is the use of >> > single-particle Shrodinger equation, but the use of >> the quasiparticle >> > equation with the self-energy operator is more >> correct. There are few >> > recipes how to deal with this equation. The so called >> GW method is among >> > them. >> > >> > Another point is proper account of >> exchange-correlation interactions. It is >> > well known that the use of the functionals like PBE0, >> B3LYP gives improved >> > results for insulating systems concerning their >> electronic structure. For >> > the reference please have a look at /examples-EXX (for >> Si). >> > >> > So, if the HGH pseudopotentials are used in the >> framework of the DFT-LDA, >> > unlikely they can give correct band gap due to the >> fault of the underlying >> > method. >> > Even all-electron methods within the LDA fail to >> predict the band gap (as >> > example see PHYSICAL REVIEW B 67, 155208 2003). >> > >> > Bests, >> > Eyvaz. >> > >> > >> ------------------------------------------------------------------- >> > Prof. Eyvaz Isaev, >> > Theoretical Physics Department, Moscow State Institute >> of Steel & Alloys, >> > Russia, >> > Department of Physics, Chemistry, and Biology (IFM), >> Linkoping University, >> > Sweden >> > Condensed Matter Theory Group, Uppsala University, >> Sweden >> > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, >> eyvaz_isaev at yahoo.com >> > >> > >> > >> > >> > >> > >> > > I'm not sure what I >> > > knew is correct, and that is the reason I wanted >> another PP >> > > to verify. >> > > >> > > Best, >> > > >> > > Wei >> > > >> > > >> > > >> > > On Thu, Oct 2, 2008 at 2:12 PM, Axel Kohlmeyer >> > > <akohlmey at cmm.chem.upenn.edu>wrote: >> > > >> > > > On Thu, 2 Oct 2008, willy kohn wrote: >> > > > >> > > > WK> Hi, Axel: >> > > > WK> >> > > > WK> Thanks a lot for your quick answer. I >> need to >> > > do some calculations on >> > > > some >> > > > WK> compound semiconductors of Ge. But >> the PP >> > > (Ge.pz-bhs.UPF) provided in >> > > > the >> > > > WK> PWSCF website yeided some results >> that I >> > > don't understand. So I would >> > > > like >> > > > >> > > > perhaps it would be useful to explain in >> more detail >> > > what >> > > > is confusing you and what calculation you >> did with >> > > what input. >> > > > perhaps some people here can comment on it. >> it is >> > > always easy >> > > > to blame the pseudopotential (sometimes >> rightfully >> > > so), but >> > > > more often than not, the real cause is in >> not doing a >> > > calculation >> > > > correctly, or not using a pseudopotential >> correct. >> > > > >> > > > WK> to use some other PP's to check >> if I did >> > > the calculation correctly. Any >> > > > WK> suggestions? >> > > > >> > > > i have a set of Ge pseudopotentials >> generated from >> > > parameters >> > > > for a norm-conserving troullier-martins >> potential that >> > > is in >> > > > the extended CPMD psp library. they have >> seen only >> > > very minimal >> > > > transferability testing (using an atomic >> code in >> > > bessel basis), >> > > > but so far seem to be ok, except for the >> OLYP one >> > > which has a >> > > > ghost in the s-channel. >> > > > >> > > > i can send them to you in a private mail, if >> you are >> > > interested. >> > > > no guarantees etc... >> > > > >> > > > cheers, >> > > > axel. >> > > > >> > > > WK> >> > > > WK> Best, >> > > > WK> >> > > > WK> Wei >> > > > WK> >> > > > WK> On Thu, Oct 2, 2008 at 11:54 AM, Axel >> Kohlmeyer >> > > < >> > > > akohlmey at cmm.chem.upenn.edu >> > > > WK> > wrote: >> > > > WK> >> > > > WK> > On Thu, 2 Oct 2008, willy kohn >> wrote: >> > > > WK> > >> > > > WK> > WK> Dear PWSCF users: >> > > > WK> > WK> >> > > > WK> > WK> I have a quick question >> about using >> > > > WK> > WK> >> Hartwigsen-Goedeker-Hutter< >> > > > WK> > >> > > > >> > > >> > >> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade >> > > > WK> > >pseudopotential >> > > > WK> > WK> with PWSCF. Is there any >> converter >> > > to transfer the HGH pp >> > > > WK> > WK> format to UPF used in >> PWSCF? >> > > > WK> > >> > > > WK> > none that i am aware of. >> > > > WK> > >> > > > WK> > the GTH pseudopotentials are >> analytical in >> > > real and reciprocal >> > > > WK> > space and to incorporate them >> properly, >> > > one would have to do a >> > > > WK> > lot of programming. in the CPMD >> code (from >> > > http://www.cpmd.org) >> > > > WK> > they are treated as a special >> case, >> > > similar to ultra-soft psps. >> > > > WK> > >> > > > WK> > is there any particularly reason >> you'd >> > > need any of those? >> > > > WK> > >> > > > WK> > cheers, >> > > > WK> > axel. >> > > > WK> > >> > > > WK> > >> > > > WK> > WK> >> > > > WK> > WK> Best, >> > > > WK> > WK> >> > > > WK> > WK> Wei >> > > > WK> > WK> >> > > > WK> > WK> Georgia Tech >> > > > WK> > WK> >> > > > WK> > >> > > > WK> > -- >> > > > WK> > >> > > > >> > > >> ======================================================================= >> > > > WK> > Axel Kohlmeyer >> > > akohlmey at cmm.chem.upenn.edu >> > > > http://www.cmm.upenn.edu >> > > > WK> > Center for Molecular Modeling >> -- >> > > University of Pennsylvania >> > > > WK> > Department of Chemistry, 231 >> S.34th >> > > Street, Philadelphia, PA >> > > > 19104-6323 >> > > > WK> > tel: 1-215-898-1582, fax: >> 1-215-573-6233, >> > > office-tel: >> > > > 1-215-898-5425 >> > > > WK> > >> > > > >> > > >> ======================================================================= >> > > > WK> > If you make something >> idiot-proof, the >> > > universe creates a better >> > > > idiot. >> > > > WK> > >> > > > WK> >> > > > >> > > > -- >> > > > >> > > >> ======================================================================= >> > > > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu >> > > http://www.cmm.upenn.edu >> > > > Center for Molecular Modeling -- >> University of >> > > Pennsylvania >> > > > Department of Chemistry, 231 S.34th Street, >> > > Philadelphia, PA 19104-6323 >> > > > tel: 1-215-898-1582, fax: 1-215-573-6233, >> > > office-tel: 1-215-898-5425 >> > > > >> > > >> ======================================================================= >> > > > If you make something idiot-proof, the >> universe >> > > creates a better idiot. >> > > > >> > > _______________________________________________ >> > > Pw_forum mailing list >> > > Pw_forum at pwscf.org >> > > >> http://www.democritos.it/mailman/listinfo/pw_forum >> > >> > >> > >> > _______________________________________________ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > ------------------------------ > > Message: 3 > Date: Sun, 5 Oct 2008 04:49:04 -0700 (PDT) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: [Pw_forum] Sorry > To: pw_forum at pwscf.org > Message-ID: <34891.93876.qm at web65706.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > Sorry, I was not so careful, I did not clean the previous message at the > end of my mail. > > Bests, > Eyvaz. > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > > > > ------------------------------ > > Message: 4 > Date: Mon, 6 Oct 2008 00:45:14 +0200 (CEST) > From: "Lorenzo Paulatto" <paulatto at sissa.it> > Subject: Re: [Pw_forum] file.xml > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <21803.82.50.174.28.1223246714.squirrel at webmail.sissa.it> > Content-Type: text/plain;charset=iso-8859-1 > > > On Dom, Ottobre 5, 2008 08:37, Mansoureh Pashangpour wrote: >> Dear all >> How can I plot a file with xml format? > > Dear Mansoureh, > you cannot plot them, they internal files in unsuitable format. Please > read pp.x documentation instead, you'll find it in the Doc directory. > There are also a few examples covering various kinds of plot. > > regards > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/ > > > > ---------------------------------------------------------------- > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 16, Issue 9 > *************************************** > -- PhD Student JNCASR, Bangalore-560064 India
