[Pw_forum] Pw_forum Digest, Vol 36, Issue 40
Thaneshwor Kaloni
tkaloni at gmail.com
Tue Jun 15 09:45:22 CEST 2010
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:
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> 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
>
>
>
>
>
>
>
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> ------------------------------
>
> 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?
>
>
>
>
>
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> ------------------------------
>
> 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
>
>
>
>
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> ------------------------------
>
> 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
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> End of Pw_forum Digest, Vol 36, Issue 40
> ****************************************
>
--
###################################
******************************************
Thaneshwor Prashad Kaloni
TWAS-BOSE FELLOW /JRF
S N Bose national Centre for Basic Sciences
Kolkata 700098,
INDIA
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