[Pw_forum] Pw_forum Digest, Vol 36, Issue 45
Thaneshwor Kaloni
tkaloni at gmail.com
Wed Jun 16 07:36:59 CEST 2010
Dear All,
I want to calculate the cohesive energy of graphite. I am taking
C-pz-vbc.UPF for graphite and C-pz.rrkjus.UPF for isolated carbon atom, is
this acceptable?
Sincerely,
Thanehwor Kaloni
SNBNCBS
www.bose.res.in
On Tue, Jun 15, 2010 at 11:37 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: Computing Second order response (loc duong ding)
> 2. pseudo-potential for virtual atom (German Samolyuk)
> 3. Re: total potential plot (Matteo Cococcioni)
> 4. Re: Computing Second order response (Stefano Baroni)
> 5. Problem in reading PP's taken from QE site? (sonu kumar)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 15 Jun 2010 05:56:10 -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: <508640.34950.qm at web38802.mail.mud.yahoo.com>
> Content-Type: text/plain; charset=us-ascii
>
> I don't understand why Raman activity in this case is zero. In practical,
> metallic system also provide Raman peak (ex. Carbon nannotube). I try to
> calculate graphene (no gap) and I get the proper result. Can you give some
> more explanation or suggest me some reference about this topic?
>
> I appreciate to your instructions.
>
> >So, the the Raman activity should be
> > zero ...
> >SB
>
> On Jun 15, 2010, at 3:50 AM, loc duong ding
> > wrote:
>
> > 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?
>
>
> -----------------------------------------------
> 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: 2
> Date: Tue, 15 Jun 2010 10:27:43 -0400
> From: German Samolyuk <samolyuk at gmail.com>
> Subject: [Pw_forum] pseudo-potential for virtual atom
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <AANLkTilUQNs7ugkqa6DgZzxacqRhOqhcDe0j1Zfi7eNG at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
> I need to produce pseudo-potential for virtual atom, something like
> W_{1-x}Re_x. The pseudo-potentials from the database,
>
> W.pw91-nsp-van.UPF and Re.pw91-nsp-van.UPF, have different number of
> valence
> electrons states and utility vitual.x does not
> work for this two ps because of this reason. However, if I make ps for
> these
> two elements with the same number of wave functions using ld1.x,
> virtual.x can not read ps files because UPF format has been changed. I
> tried
> versions 4.1, 4.1.1 and 4.2.
> What should I do to solve this problem?
> Thank you in advance.
>
> German Samolyuk,
> Oak Ridge National Laboratory, USA
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> ------------------------------
>
> Message: 3
> Date: Tue, 15 Jun 2010 10:34:34 -0500
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] total potential plot
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4C179D8A.6050503 at umn.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> Thanks Paolo.
>
>
> Paolo Giannozzi wrote:
> > On Jun 14, 2010, at 22:50 , Matteo Cococcioni wrote:
> >
> >
> >> (V_ext + V_H + V_xc)
> >>
> >
> > V_ext = nuclear (pseudo-)potential acting on electrons?
> >
> >
>
> yes, that's what I meant. In fact I wasn't sure this corresponds to
> "V_bare" or to "local ionic potential".
> I will use plot_num = 1.
>
> regards,
>
> Matteo
>
> >> 1 = total potential V_bare+V_H + V_xc
> >>
> >
> > then this is what you need.
> >
> >
> >> 2 = local ionic potential
> >>
> >
> > The latest QE version is more explicit:
> >
> >
> >> 2 = local ionic potential V_bare
> >>
> >
> >
> >
> >> 2) is there any known reason why plotrho fails when trying to make
> >> a 2D
> >> plot of the potential?
> >>
> >
> > it doesn't fail. Run it interactively.
> >
> > P.
> > ---
> > Paolo Giannozzi, Dept of Physics, University of Udine
> > via delle Scienze 208, 33100 Udine, Italy
> > Phone +39-0432-558216, fax +39-0432-558222
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
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> >
>
>
>
> ------------------------------
>
> Message: 4
> Date: Tue, 15 Jun 2010 18:01:36 +0200
> From: Stefano Baroni <baroni at sissa.it>
> Subject: Re: [Pw_forum] Computing Second order response
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <0953D55F-8EEF-47DA-8FE4-BB8FFF770F1F at sissa.it>
> Content-Type: text/plain; charset="iso-8859-1"
>
> well, you probably know more than I do, but the cross section for
> (off-resonant) Raman scattering is basically the derivative of the
> dielectric constant with respect to the amplitude of the vibrational
> distortion. I do not know what exactly is measured (you probably do), but
> this is what is calculated, and the dielectric tensor of a metal is infinite
> ... in any case, it is always a good idea to know what is measured (which I
> don't, in this case), and what is calculated (which you do not seem to do,
> in this case ...).
>
> graphene may be another story, because the density of states at the fermi
> energy is zero ...
>
> Stefano B
>
> On Jun 15, 2010, at 2:56 PM, loc duong ding wrote:
>
> > I don't understand why Raman activity in this case is zero. In practical,
> metallic system also provide Raman peak (ex. Carbon nannotube). I try to
> calculate graphene (no gap) and I get the proper result. Can you give some
> more explanation or suggest me some reference about this topic?
> >
> > I appreciate to your instructions.
> >
> >> So, the the Raman activity should be
> >> zero ...
> >> SB
> >
> > On Jun 15, 2010, at 3:50 AM, loc duong ding
> >> wrote:
> >
> >> 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?
> >
> >
> > -----------------------------------------------
> > 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
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> 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: 5
> Date: Tue, 15 Jun 2010 23:21:56 +0530
> From: sonu kumar <1009ukumar at gmail.com>
> Subject: [Pw_forum] Problem in reading PP's taken from QE site?
> To: pw_forum at pwscf.org
> Message-ID:
> <AANLkTilFnFCb6WJWDS6RX3EH8Ul00C5DtqvhC-qJR14U at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all QE users,
>
> I m having problem with reading of pp's taken from QE site
> http://www.quantum-espresso.org/pseudo.php
>
> I did many scf runs e.g. on Al, AlAs, PbTiO3 etc., and found the problem in
> reading the pp file.
>
> Error of not finding the pp file comes( like file ./Al.pz-vbc_s1.UPF not
> found), while with exactly same pp present in "pseudo", no error comes. e.g
> with Al, As pp's : Al.pz-vbc.UPF, As.pz-bhs.UPF etc.
>
> I, further, checked by reading the first two lines of pp's. PP's present
> in
> "pseudo" are read but that taken from site are not read.
>
> small trivial program used to read is:
> program red
> implicit none
> character :: char1*10, char2*50
> open(unit=1, file="As.pz-bhs.UPF", status="old")
>
> read (1,"(A10)") char1
> read (1,"(A50)") char2
>
> write(*,"(A10)") char1
> write(*,"(A50)") char2
> end program red
>
> Output of above program:
>
> 1)For pp As.pz-bhs.UPF in " pseudo " is :
>
> <PP_INFO>
> Generated using unknown code
>
> 2) For EXACTLY SAME pp As.pz-bhs.UPF from site is:
>
> forrtl: No such file or directory
> forrtl: severe (29): file not found, unit 1, file
>
> /home/hcg/Desktop/DESKTOP_sonu/CODES/pwscf/sonu-exercise_QE/AlAs/As.pz-bhs_s1.UPF
> Image PC Routine Line
> Source
> a.out 000000000046E6BD Unknown Unknown Unknown
> a.out 000000000046D1C5 Unknown Unknown Unknown
> a.out 0000000000447EE9 Unknown Unknown Unknown
> a.out 000000000043596F Unknown Unknown Unknown
> a.out 00000000004351A2 Unknown Unknown Unknown
> a.out 0000000000408FDD Unknown Unknown Unknown
> a.out 0000000000402CC4 Unknown Unknown Unknown
> a.out 0000000000402C2C Unknown Unknown Unknown
> libc.so.6 00007FDAD9BB6586 Unknown Unknown Unknown
> a.out 0000000000402B29 Unknown Unknown Unknown
>
>
>
> I don't know why the pp's are not read by the program?
>
> I really need your help !!!
> Please help me to find the solution.
>
> With Kind Regards,
> Sonu Kumar
>
> Phd Student
> Physics Department
> Indian Institute of Technology
> Delhi-110016, India
> web:-http://www.iitd.ac.in/
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> End of Pw_forum Digest, Vol 36, Issue 45
> ****************************************
>
--
###################################
******************************************
Thaneshwor Prashad Kaloni
TWAS-BOSE FELLOW /JRF
S N Bose national Centre for Basic Sciences
Kolkata 700098,
INDIA
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