[Pw_forum] Pw_forum Digest, Vol 36, Issue 40
Giuseppe Mattioli
giuseppe.mattioli at mlib.ism.cnr.it
Tue Jun 15 10:28:51 CEST 2010
Dear Thaneshwor
Please consider that this forum cannot help people who knows nothing about
solid state physics and first principle calculations. Here you can find help
on quite specific theoretical and/or computational problems, after you read
the QE manuals and forum archives to be sure that your questions does not
find an answer there.
Yours
Giuseppe
On Tuesday 15 June 2010 09:45:22 Thaneshwor Kaloni wrote:
> Dear All,
> What is the relation between ibrav , celldm, electron, ecuoff, smearing?
> I will be really happy, if somebody write me about my question.
> Sincerely
> Thaneshwor Kaloni
> SNBNCBS
>
> On Tue, Jun 15, 2010 at 11:38 AM, <pw_forum-request at pwscf.org> wrote:
> > 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: Pw_forum Digest, Vol 36, Issue 38 (Stefano Baroni)
> > 2. Re: right method (Eyvaz Isaev)
> > 3. total potential plot (Matteo Cococcioni)
> > 4. Re: Computing Second order response (loc duong ding)
> > 5. Can we use "Blue moon sampling" in PWSCF
> > (yukihiro_okuno at fujifilm.co.jp)
> > 6. Wrong Mn Pdos Orbital (nand)
> > 7. Re: Wrong Mn Pdos Orbital (Bipul Rakshit)
> >
> >
> > ----------------------------------------------------------------------
> >
> > Message: 1
> > Date: Mon, 14 Jun 2010 21:46:21 +0200
> > From: Stefano Baroni <baroni at sissa.it>
> > Subject: Re: [Pw_forum] Pw_forum Digest, Vol 36, Issue 38
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <00C95B98-1653-45E2-866D-DD6CA6B61BCD at sissa.it>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > Dear Thaneshwor,
> >
> > The total energy of graphite, as provided by any simple XC functional, is
> > crap 'cause simple XC functionals fail to provide an (even approximate)
> > account of the weak dispersion forces responsible for the inter-plane
> > binding.
> >
> > This being said, the calculation of atomic energies also poses some
> > problems, because isolated atoms 9such as C, have open electron shells,
> > whose multiplet structure is not straightforward to describe using DFT.
> >
> > All this considered, a sensible strategy would be to compare the energy
> > of closed-shell structures, not dramatically affected by dispersion
> > forces, nor generacy effects. You may want, for instance, to compare the
> > energy of a single graphene sheet (plus the appropriate amount of
> > hydrogen molecules) with the energy of the (appropriate amount of)
> > methane molecules (or something of that sort).
> >
> > Hope you see the main point(s) and you can provide by yourself the
> > missing pieces of the argument.
> >
> > SB
> >
> > PS: please, take the time of indicating the actual subject of your post
> > in the "subject field" and remove all the unnecessary attachments from
> > it.
> >
> > On Jun 14, 2010, at 7:27 PM, Thaneshwor Kaloni wrote:
> > > Dear All,
> > > I have total energy of graphite, I need to calculate the cohesive
> > > energy
> >
> > of the system, for that I need to calculate the energy of single carbon
> > atom, so would any one help me?
> >
> > > Thaneshwor Kaloni
> > > PhD student
> > > SNBNCBS
> > > kolkata
> > > www.bose.res.in
> >
> > ---
> > Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
> > Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> > stefanobaroni (skype)
> >
> > La morale est une logique de l'action comme la logique est une morale de
> > la pens?e - Jean Piaget
> >
> > Please, if possible, don't send me MS Word or PowerPoint attachments
> > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
> >
> >
> >
> >
> >
> >
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
> > URL:
> > http://www.democritos.it/pipermail/pw_forum/attachments/20100614/91131d82
> >/attachment-0001.htm
> >
> > ------------------------------
> >
> > Message: 2
> > Date: Mon, 14 Jun 2010 13:21:25 -0700 (PDT)
> > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > Subject: Re: [Pw_forum] right method
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <399436.78749.qm at web65713.mail.ac4.yahoo.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > Dear Vicky,
> >
> > --- On Mon, 6/14/10, vicky singh <kirtinandan07 at gmail.com> wrote:
> > > Now what is the right method.
> >
> > The right method is "Try and Fail".
> >
> > > i need the result which has to have the reliability. is there
> > > any way out.
> >
> > The reliability is your responsibility. You should do many tests,
> > verify and trust your own results. That is the way.
> >
> > Bests,
> > Eyvaz.
> > -------------------------------------------------------------------
> > Prof. Eyvaz Isaev,
> > Department of Physics, Chemistry, and Biology (IFM), Linkoping
> > University, Sweden
> > Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> > Russia,
> > isaev at ifm.liu.se, eyvaz_isaev at yahoo.com?
> >
> >
> >
> >
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
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> >/attachment-0001.htm
> >
> > ------------------------------
> >
> > Message: 3
> > Date: Mon, 14 Jun 2010 15:50:09 -0500
> > From: Matteo Cococcioni <matteo at umn.edu>
> > Subject: [Pw_forum] total potential plot
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID: <4C169601.8090402 at umn.edu>
> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> >
> >
> > Dear all,
> >
> > I have two technical questions. I'm interested in a (2d or 3d) plot of
> > the total potential the electrons are subjected to
> > (V_ext + V_H + V_xc).
> >
> > 1) If I read Doc/INPUT_PP I find:
> >
> > Variable: plot_num
> >
> > Type: INTEGER
> > Description: selects what to save in filplot:
> >
> > 0 = charge
> >
> > 1 = total potential V_bare+V_H + V_xc
> >
> > 2 = local ionic potential
> >
> > 3 = local density of states at e_fermi
> >
> > 4 = local density of electronic entropy
> >
> > 5 = STM images
> >
> > 6 = spin polarization (rho(up)-rho(down))
> >
> > 7 = |psi|^2
> >
> >
> > So, I guess, the total potential is the sum of two files obtained with a
> > pp.x run with plot_num = 1 and a second with plot_num = 2.
> > If I do this the result is reasonable (e.g., the potential is attractive
> > around the ions and positive in other regions where
> > electronic charge mostly concentrates). However I'm not 100% sure this
> > is right. For example, is there any overlap (redundance) between
> > the quantities obtained with plot_num = 1 and plot_num = 2? I have given
> > a look to the routines but doesn't look too easy to understand....
> >
> > 2) is there any known reason why plotrho fails when trying to make a 2D
> > plot of the potential? following example05 I can obtain
> > 2D plots of the charge density with no problem, but not the potential.
> > The files have the same format except for the fact that the potential
> > can go negative. is this the problem?
> >
> > Thanks,
> >
> > Matteo
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 4
> > Date: Mon, 14 Jun 2010 18:50:18 -0700 (PDT)
> > From: loc duong ding <mambom1902 at yahoo.com>
> > Subject: Re: [Pw_forum] Computing Second order response
> > To: pw_forum at pwscf.org
> > Message-ID: <34603.31563.qm at web38808.mail.mud.yahoo.com>
> > Content-Type: text/plain; charset=us-ascii
> >
> > I calculate zigag nano ribbon with hydrogen terminated at the edge. I
> > checked DOS that showed no gap.
> >
> > > yes - SB
> >
> > On Jun 14, 2010, at
> >
> > >> 11:03 AM, loc duong ding wrote:
> > >>
> > >> what's the gap of the
> > >
> > > unperturbed
> > >
> > >> system?
> > >> SB
> > >
> > > Actually, this
> > > is the firs time I calculate the Raman spectrum. I don't clear about
> > > the
> >
> > gap of
> >
> > > the unperturbed system? It means the electronic band gap?
> > >
> > > I
> > > appreciate to your explanation. I am sorry about my late reply.
> > >
> > >>> On May 31, 2010, at 6:10 PM, loc duong ding
> > >>>
> > >>> wrote:
> > >>>
> > >>> Dear all,
> > >>>
> > >>>
> > >>> I want calculated IR and Raman of
> > >>> nanoribbon.
> > >
> > > The problem is when the code calcualtion second order response, it
> > >
> > >>> is not convergence.
> >
> > -----------------------------------------------
> > Loc Duong Dinh
> > Ms-Ph.D Student
> > Sungkyunkwan Advanced Institute of Nanotechnology,
> > Sungkyunkwan University,
> > Suwon, 440-746, Korea
> > Email: mambom1902 at yahoo.com, ddloc at skku.edu
> >
> >
> >
> >
> >
> > ------------------------------
> >
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 5
> > Date: Tue, 15 Jun 2010 12:06:30 +0900
> > From: yukihiro_okuno at fujifilm.co.jp
> > Subject: [Pw_forum] Can we use "Blue moon sampling" in PWSCF
> > To: pw_forum at pwscf.org
> > Message-ID:
> > <
> > OF6125EE5C.936BE9EA-ON49257743.001053D1-49257743.001111A5 at mta.fujifilm.co
> >.jp
> >
> >
> > Content-Type: text/plain; charset=US-ASCII
> >
> >
> > Dear PWSCF users and developmers.
> >
> > We want to calculate the reactive system and in order to calculate
> >
> > such a system, I knew the constrained dynamics is useful like
> >
> > J.Am.Chem.Soc (1998) vol 120 2746
> >
> > which use "Blue moon sampling" that imposes constrained condition
> > in MD.
> >
> > (Blue moon sampling's paper are
> >
> > Journal of Chemical Physics vol 109 7737 (1998) )
> >
> > Can we use "Blue moon sampling" in PWSCF ?
> >
> > (I found in CPV, there are "SHAKE" method and can we use
> >
> > it instead of "Blue moon sampling " ? )
> >
> > Sincerely.
> >
> > Yukihiro Okuno.
> >
> >
> >
> >
> > ------------------------------
> >
> > Message: 6
> > Date: Mon, 14 Jun 2010 22:50:54 -0700 (PDT)
> > From: nand <rana_nand at yahoo.com>
> > Subject: [Pw_forum] Wrong Mn Pdos Orbital
> > To: pw_forum at pwscf.org
> > Message-ID: <564352.34465.qm at web65810.mail.ac4.yahoo.com>
> > Content-Type: text/plain; charset="us-ascii"
> >
> > Hi All,
> > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As
> > atoms in GaAs structure it generates a file named
> > prefix.pdos_#1(Mn)_wfc#5d when i am expecting wfc to be 3d. How ever it
> > gets corrected automatically for a supercell of 17 atoms( Mn1As4Ga12).
> > Plz tell if its a serious bug or i can assume it to be 3d and why we get
> > this error.
> >
> > Thanking in advance
> >
> > Nand Kr Rana
> > Ranchi Univeristy
> > Inadia
> >
> >
> >
> >
> > -------------- next part --------------
> > An HTML attachment was scrubbed...
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> >/attachment-0001.htm
> >
> > ------------------------------
> >
> > Message: 7
> > Date: Tue, 15 Jun 2010 11:23:16 +0530
> > From: Bipul Rakshit <bipulrr at gmail.com>
> > Subject: Re: [Pw_forum] Wrong Mn Pdos Orbital
> > To: PWSCF Forum <pw_forum at pwscf.org>
> > Message-ID:
> > <AANLkTiktADV1G7jKwxfE5H97U_hjSuomD5ZsUdeUlPyJ at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > the 5d here doesnt mean the principle quantum no.=5
> >
> > On Tue, Jun 15, 2010 at 11:20 AM, nand <rana_nand at yahoo.com> wrote:
> > > Hi All,
> > > When I calculate Mn pdos in a supercell(of 5 atom Mn1 As4) with 4 As
> >
> > atoms
> >
> > > in GaAs structure it generates a file named prefix.pdos_#1(Mn)_wfc#5d
> > > when i am expecting wfc to be 3d. How ever it gets corrected
> >
> > automatically
> >
> > > for a supercell of 17 atoms( Mn1As4Ga12). Plz tell if its a serious bug
> >
> > or i
> >
> > > can assume it to be 3d and why we get this error.
> > >
> > > Thanking in advance
> > >
> > > Nand Kr Rana
> > > Ranchi Univeristy
> > > Inadia
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> > --
> > Dr. Bipul Rakshit
> > Research Associate,
> > S N Bose Centre for Basic Sciences,
> > Salt Lake,
> > Kolkata 700 098
> > India
> > -------------- next part --------------
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> >
> > ------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> > End of Pw_forum Digest, Vol 36, Issue 40
> > ****************************************
--
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
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est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************
Giuseppe Mattioli
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
v. Salaria Km 29,300 - C.P. 10
I 00016 - Monterotondo Stazione (RM)
Tel + 39 06 90672836 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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