[Pw_forum] Fermi level in DOS
JAIME GUSTAVO RODRIGUEZ ZAVALA
jgrz2010 at yahoo.com.mx
Fri Dec 3 15:34:43 CET 2010
Dear PW_Forum users
When you calculate the density of states, where is
located the Fermi level?
best regards.
Jaime Gustavo Rodríguez Zavala
Universidad de Guadalajara, Mex.
--- El vie 3-dic-10, pw_forum-request at pwscf.org <pw_forum-request at pwscf.org> escribió:
> 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
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> 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
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> ------------------------------
>
> 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
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