Dear PW_Forum users When you calculate the density of states, where is located the Fermi level?
best regards. Jaime Gustavo Rodr?guez Zavala Universidad de Guadalajara, Mex. --- El vie 3-dic-10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> escribi?: > De: pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> > Asunto: Pw_forum Digest, Vol 42, Issue 6 > A: pw_forum at pwscf.org > Fecha: viernes, 3 de diciembre de 2010, 2:47 > 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: pw2wannier fails to deal with USP > (Lorenzo Paulatto) > ???2. Re: error (Paolo Giannozzi) > ???3. Re: q2r and electron-phonon > interaction (Paolo Giannozzi) > ???4. Re: pw2wannier fails to deal with USP > (soroush pakseresht) > ???5. wannier function (wumindt2) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 02 Dec 2010 14:25:51 +0100 > From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] pw2wannier fails to deal with USP > To: "PWSCF Forum" <pw_forum at pwscf.org> > Message-ID: <op.vm28xdo15jfbqb at paulax> > Content-Type: text/plain; charset=utf-8; format=flowed; > delsp=yes > > In data 02 dicembre 2010 alle ore 14:22:38, soroush > pakseresht? > <spakinform at gmail.com> > ha scritto: > > Does anybody have any workaround to fix this issue? > > Dear Soroush, > if something is not implemented there is not much we can do > to help:? > either you give up NCLS or USPP, or implement it yourself. > You may also? > try to contact the developers to see if what you need is on > the way. > > cheers > > > Soroush Pakseresht > > Advanced Science Institute (RIKEN) > > 2-1 Hirosawa, Wako > > Saitama-Japan > > > -- > Lorenzo Paulatto > post-doc @ IMPMC/UPMC - Universit? Paris 6 > phone: +33 (0)1 44 27 74 89 > www:???http://www-int.impmc.upmc.fr/~paulatto/ > > previously (take note of the change!): > phd student @ SISSA? &? DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > www:???http://people.sissa.it/~paulatto/ > > > ------------------------------ > > Message: 2 > Date: Thu, 02 Dec 2010 14:41:26 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] error > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4CF7A206.1090808 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; > format=flowed > > george manyali wrote: > > > can someone tell me how to correct the error message > below: > > no, nobody can. A crucial piece of information is missing > here: the error message in the output file. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 3 > Date: Thu, 02 Dec 2010 15:48:09 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] q2r and electron-phonon > interaction > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <4CF7B1A9.6070803 at democritos.it> > Content-Type: text/plain; charset=ISO-8859-1; > format=flowed > > sama at ns.dcci.unipi.it > wrote: > > > In line 358 of code q2r.f90 is read the variable > *nstar*, > > which for count_q=2 takes the value nstar=3. > > In the next subroutine read_gamma the code expects > then > >? a series of information dimensioned 3, while > actually > > in file a2Fq2r.51 the series is dimensioned 6. > > In this way, in the next count_q, the code does not > find > > variables deg, ef and dosscf, and then stops > > please provide a test job so that your error can be > reproduced, > or file a bug report on qe-forge.org > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > > > ------------------------------ > > Message: 4 > Date: Fri, 3 Dec 2010 02:13:35 +0900 > From: soroush pakseresht <spakinform at gmail.com> > Subject: Re: [Pw_forum] pw2wannier fails to deal with USP > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > ??? <AANLkTi=3W7462FoKvKqWQ8DEBg3uArznnHYG89w86__X at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Lorenzo, > > Thanks for your quick response. I guess QE includes > (supports!) some other > wannier-related utilities like pmw.x and wannier_ham.x, > which I haven't had > any experience working with. I was wondering if they could > be used to > generate model hamiltonian from a noncollinear-USPP > calculation. Any idea? > > Ciao, > > > > > On Thu, Dec 2, 2010 at 10:25 PM, Lorenzo Paulatto < > lorenzo.paulatto at impmc.upmc.fr> > wrote: > > > In data 02 dicembre 2010 alle ore 14:22:38, soroush > pakseresht > > <spakinform at gmail.com> > ha scritto: > > > Does anybody have any workaround to fix this > issue? > > > > Dear Soroush, > > if something is not implemented there is not much we > can do to help: > > either you give up NCLS or USPP, or implement it > yourself. You may also > > try to contact the developers to see if what you need > is on the way. > > > > cheers > > > > > Soroush Pakseresht > > > Advanced Science Institute (RIKEN) > > > 2-1 Hirosawa, Wako > > > Saitama-Japan > > > > > > -- > > Lorenzo Paulatto > > post-doc @ IMPMC/UPMC - Universit? Paris 6 > > phone: +33 (0)1 44 27 74 89 > > www:???http://www-int.impmc.upmc.fr/~paulatto/ > > > > previously (take note of the change!): > > phd student @ SISSA? &? DEMOCRITOS > (Trieste) > > phone: +39 040 3787 511 > > www:???http://people.sissa.it/~paulatto/ > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Soroush Pakseresht > Advanced Science Institute (RIKEN) > Saitama-Japan > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20101203/99f2c9d6/attachment.html > > > ------------------------------ > > Message: 5 > Date: Fri, 03 Dec 2010 05:44:02 +0800 > From: "wumindt2" <wumindt2 at zju.edu.cn> > Subject: [Pw_forum] wannier function > To: pw_forum at pwscf.org > Message-ID: <UDEVDNRFOLELLVMUQKYLJDZUYGFV.wumindt2 at zju.edu.cn> > Content-Type: text/plain; charset="gb2312" > > Dear All, > > I'm a rookie on wannier90, and now I met a problem when i > tried to test the example of Si. > In the cell of Si, there are 2 inequivalent Si atoms. But > in the wannier function plot with two different > projections, the wannier function only located on one of > the Si atoms. > In the users-guide of wannier function, it said the wannier > function will apply to all the atom of the type > specified in the projection site. So why there is no > wannier function on the other Si atom? > Any idea? > > The two different prejections are: > > !! (1) Valence bands > num_wann? ? ? ? =???4 > dis_froz_max? ? =???6.5 > dis_win_max? ???=???6.5 > !! !! Bond-centred s-orbitals > begin projections > f=-0.125,-0.125, 0.375:s > f= 0.375,-0.125,-0.125:s > f=-0.125, 0.375,-0.125:s > f=-0.125,-0.125,-0.125:s > end projections > > > !! !! (2) Valence + conduction bands > ???num_wann? ? ? ? > =???8 > ???dis_froz_max? ? > =???6.5 > ???dis_win_max? > ???=? 17.0 > !! !! Atom-centred sp3-orbitals > ???begin projections > ???Si:sp3 > ? ? end projections > > > Thanks for any help. > > Min Wu > 2010-12-2 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20101203/d49438e7/attachment-0001.htm > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 42, Issue 6 > *************************************** >
