[Pw_forum] Pw_forum Digest, Vol 50, Issue 43
mashiat alaaii
mashiatalaaii at gmail.com
Wed Aug 17 16:47:43 CEST 2011
Dear Gabriel,
Thank you very much for your reply.
The problem is: calculating interface states with DFT.
The structure is: Si/SiO2 with vacuum in z direction.
First I found 3-D DOS and then I tried to get those states on planes
parallel to interface.
My question is: whether The sum of PDOS on the atoms at the interface
presents the planar density of state at the interface. If negative, is there
any way to calculate DIt?
The dimension of "density of interface state (Dit)" is given by states per
cm^2 per eV. Therefore, I divided the sum of PDOS of the interface atoms by
the surface area of the cell that I made. However, since the surface is
small, the results is 2-3 order of magnitude higher than the experimental
results.
Even for 3D-DOS, the DOS per eV per volume is very high, because no matter
how big the structure is (the structure made for DFT), the volume is still
very small; dividing to volume (or surface area, in the case of Dit) results
in a very high value.
I was wondering whether I am making a mistake or I miss a point in
calculating DOS per volume per eV (Dit per surface area per eV).
I am really thankful of any king of help and suggestion.
Yours
M Alaaii
On Wed, Aug 17, 2011 at 10:05 AM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: QE v4.3.2 failed to read the input file of v4.3 (lilonghua)
> 2. Re: QE v4.3.2 failed to read the input file of v4.3
> (Layla Martin-Samos)
> 3. Re: Thermal conductivity and Gruneisen parameters (Nicola Marzari)
> 4. experimental Dit values versus DFT values (mashiat alaaii)
> 5. Re: experimental Dit values versus DFT values (Duy Le)
> 6. Re: experimental Dit values versus DFT values (Gabriele Sclauzero)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 17 Aug 2011 16:29:35 +0800
> From: "lilonghua" <foursea at 163.com>
> Subject: Re: [Pw_forum] QE v4.3.2 failed to read the input file of
> v4.3
> To: "pw_forum" <pw_forum at pwscf.org>
> Message-ID: <201108171629232658520 at 163.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Layla,
>
> Sorry to reply so late. Although I have solve this problem by decreasing
> the character length (<79) of each line, I am glad to attach the input that
> cause the problem, if you are interest to this problem:
>
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='silicon',
> pseudo_dir = '$PSEUDO_DIR/',
> outdir='./tmp'
>
> /
> &system
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
> ecutwfc =12.0, nbnd = 8,
> input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
> exxdiv_treatment='g-b' ! gygi-baldereschi,
> yukawa, erfc_simple, vcut_ws, vcut_spheric, none
> ecutvcut=0.7
> x_gamma_extrapolation = .true.
> /
> &electrons
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS
> 10
> 0.1250000 0.1250000 0.1250000 1.00
> 0.1250000 0.1250000 0.3750000 3.00
> 0.1250000 0.1250000 0.6250000 3.00
> 0.1250000 0.1250000 0.8750000 3.00
> 0.1250000 0.3750000 0.3750000 3.00
> 0.1250000 0.3750000 0.6250000 6.00
> 0.1250000 0.3750000 0.8750000 6.00
> 0.1250000 0.6250000 0.6250000 3.00
> 0.3750000 0.3750000 0.3750000 1.00
> 0.3750000 0.3750000 0.6250000 3.00
>
>
>
> Best regards,
> Longhua Li
> 2011-08-17
> foursea at 163.com
> ----------------------------------------
>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 17 Aug 2011 10:57:13 +0200
> From: Layla Martin-Samos <lmartinsamos at gmail.com>
> Subject: Re: [Pw_forum] QE v4.3.2 failed to read the input file of
> v4.3
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAGCSmJRpWQDU6i1BzZkTN8akQprtyq8Te5D7BKwt_jKvDHkwZQ at mail.gmail.com
> >
> Content-Type: text/plain; charset="utf-8"
>
> Thank you very much! Lilonghua! I think that the problem is related with
> the
> "home-made and too simple" parser that we now use for dumping the input
> file!
>
> I'll work on improving it!
>
> thank you very much for reporting bugs! and helping us improving ESPRESSO.
>
> Layla
>
> 2011/8/17 lilonghua <foursea at 163.com>
>
> > Dear Layla,
> >
> > Sorry to reply so late. Although I have solve this problem by decreasing
> > the character length (<79) of each line, I am glad to attach the input
> that
> > cause the problem, if you are interest to this problem:
> >
> > &control
> > calculation = 'scf'
> > restart_mode='from_scratch',
> > prefix='silicon',
> > pseudo_dir = '$PSEUDO_DIR/',
> > outdir='./tmp'
> >
> > /
> > &system
> > ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
> > ecutwfc =12.0, nbnd = 8,
> > input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
> > exxdiv_treatment='g-b' !
> gygi-baldereschi,
> > yukawa, erfc_simple, vcut_ws, vcut_spheric, none
> > ecutvcut=0.7
> > x_gamma_extrapolation = .true.
> > /
> > &electrons
> > mixing_beta = 0.7
> > /
> > ATOMIC_SPECIES
> > Si 28.086 Si.pz-vbc.UPF
> > ATOMIC_POSITIONS
> > Si 0.00 0.00 0.00
> > Si 0.25 0.25 0.25
> > K_POINTS
> > 10
> > 0.1250000 0.1250000 0.1250000 1.00
> > 0.1250000 0.1250000 0.3750000 3.00
> > 0.1250000 0.1250000 0.6250000 3.00
> > 0.1250000 0.1250000 0.8750000 3.00
> > 0.1250000 0.3750000 0.3750000 3.00
> > 0.1250000 0.3750000 0.6250000 6.00
> > 0.1250000 0.3750000 0.8750000 6.00
> > 0.1250000 0.6250000 0.6250000 3.00
> > 0.3750000 0.3750000 0.3750000 1.00
> > 0.3750000 0.3750000 0.6250000 3.00
> >
> >
> >
> > Best regards,
> > Longhua Li
> > 2011-08-17
> > foursea at 163.com
> > ----------------------------------------
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> Message: 3
> Date: Wed, 17 Aug 2011 11:41:04 +0100
> From: Nicola Marzari <nicola.marzari at materials.ox.ac.uk>
> Subject: Re: [Pw_forum] Thermal conductivity and Gruneisen parameters
> To: PWSCF Forum <pw_forum at pwscf.org>
> Cc: Payam Norouzzadeh <payam.norouzzadeh at gmail.com>
> Message-ID: <4E4B9AC0.7060601 at materials.ox.ac.uk>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
>
>
> Dear Payam,
>
>
> for Gruneisen parameters see
> http://www.sissa.it/cm/thesis/1991/pavone.ps.gz
> and Phys. Rev. B 71, 205214 (2005)
>
> for thermal transport you need phonon lifetimes - see
> http://www.sissa.it/cm/thesis/1995/debernardi.ps.gz
> and PRL 106, 045901 (2011)
>
>
> nicola
>
>
>
> On 8/16/11 8:44 PM, Payam Norouzzadeh wrote:
> > Dear QE users
> >
> > I'm wondering if anybody knows how to calculate thermal conductivity and
> > also Gruneisen parameters by QE.
> > I haven't seen any example file or document about above mentioned
> > quantities.
> > Does anybody know a good document about them?
> >
> > Best regards,Payam Norouzzadeh
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari Department of Materials University of Oxford
> Chair of Materials Modelling Director, Materials Modelling Laboratory
> nicola.marzari at materials.ox.ac.uk http://mml.materials.ox.ac.uk/NM
>
>
> ------------------------------
>
> Message: 4
> Date: Wed, 17 Aug 2011 09:31:11 -0400
> From: mashiat alaaii <mashiatalaaii at gmail.com>
> Subject: [Pw_forum] experimental Dit values versus DFT values
> To: pw_forum at pwscf.org
> Message-ID:
> <CAOdEC1nS9fBi_j6KNuKRs6fjocC-HSC22bZNT57mpoAUhNCCYA at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All,
> This is my second email and I highly appreciate your help in this regard.
> I am working on Si/SiO2 system, at the moment.
>
> 1. I was wondering whether the sum of all LDOS calculated from projected
> wavefunction on the Si at the interface can give me the density of
> interface
> states. The question is whether the sum of LDOS of projected wavefunction
> on
> the inter-facial atoms is equivalent to planar local density of state at
> the
> interface.
> 2. If positive, the sum of LDOS of all projected wavefunction on all
> atoms at the interface divided by the surface of the interface is by far
> higher than the Dit reported from experiment. Actually, I am thinking, no
> matter how big the structure is, the Dit is still very high. I was
> wondering
> whether I miss any point to consider for calculation.
>
> I really really appreciate your help.
> Have a great summer.
> M Alaaii
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> ------------------------------
>
> Message: 5
> Date: Wed, 17 Aug 2011 10:00:42 -0400
> From: Duy Le <ttduyle at gmail.com>
> Subject: Re: [Pw_forum] experimental Dit values versus DFT values
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAF-j6z_YJ1e_yF3WU=LpyYyNsnwjqyPM5AaPxx8d44ftM8SPfg at mail.gmail.com
> >
> Content-Type: text/plain; charset=ISO-8859-1
>
> I wonder
> 1. how do you define a Dit?
> 2. how does the definition compare to the LDOS of atoms at the interface?
> --------------------------------------------------
> Duy Le
> PhD Candidate
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Wed, Aug 17, 2011 at 9:31 AM, mashiat alaaii <mashiatalaaii at gmail.com>
> wrote:
> > Dear All,
> > This is my second email and I highly appreciate your help in this regard.
> > I am working on Si/SiO2 system, at the moment.
> >
> > ? 1. I was wondering whether the sum of all LDOS calculated from
> projected
> > ? wavefunction on the Si at the interface can give me the density of
> > interface
> > ? states. The question is whether the sum of LDOS of projected
> wavefunction
> > on
> > ? the inter-facial atoms is equivalent to planar local density of state
> at
> > the
> > ? interface.
> > ? 2. If positive, the sum of LDOS of all projected wavefunction on all
> > ? atoms at the interface divided by the surface of the interface is by
> far
> > ? higher than the Dit reported from experiment. Actually, I am thinking,
> no
> > ? matter how big the structure is, the Dit is still very high. I was
> > wondering
> > ? whether I miss any point to consider for calculation.
> >
> > I really really appreciate your help.
> > Have a great summer.
> > M Alaaii
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> ------------------------------
>
> Message: 6
> Date: Wed, 17 Aug 2011 16:05:47 +0200
> From: Gabriele Sclauzero <gabriele.sclauzero at epfl.ch>
> Subject: Re: [Pw_forum] experimental Dit values versus DFT values
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <DB91FE4C-62F4-4ABD-8B60-E957C8313AFD at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Mashiat Alaaii,
>
> Il giorno 17/ago/2011, alle ore 15.31, mashiat alaaii ha scritto:
>
> > Dear All,
> > This is my second email and I highly appreciate your help in this regard.
>
> Before posting again, please take your time to read:
>
> http://www.quantum-espresso.org/wiki/index.php/Pw_users
>
> especially second and second-last points in the list.
>
> > I am working on Si/SiO2 system, at the moment.
> >
> > 1. I was wondering whether the sum of all LDOS calculated from
> projected
> > wavefunction on the Si at the interface can give me the density of
> interface
> > states.
>
> Your terminology is not clear to me, or maybe non-standard.
> Are you speaking about projected-density of states (PDOS) or local density
> of states (LDOS)?
> To my knowledge they are different objects: the first can be computed by
> projwfc.x, the second by pp.x, both codes included in the post-processing
> utilities of QE.
>
> > The question is whether the sum of LDOS of projected wavefunction on
> > the inter-facial atoms is equivalent to planar local density of state
> at the
> > interface.
>
> It's not clear to me what you want to compare, but if they are quantities
> that you can get from the PP codes, why don't you give a try and let us
> know?
> I guess you should compare PDOS integrated up to E_F (and summed over
> interface atoms) with ILDOS (again up to E_F) integrated over the volume an
> appropriate interface slab.
>
> > 2. If positive, the sum of LDOS of all projected wavefunction on all
> > atoms at the interface divided by the surface of the interface is by
> far
> > higher than the Dit reported from experiment.
>
> So you did some calculation. Could you please specify what you have
> computed and how?
>
> > Actually, I am thinking, no
> > matter how big the structure is, the Dit is still very high.
>
> This is very obscure to me. You said that you divided by the surface
> area...
>
>
> Regards,
>
> GS
>
> > I was wondering
> > whether I miss any point to consider for calculation.
> >
> > I really really appreciate your help.
> > Have a great summer.
> > M Alaaii _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
>
>
>
>
>
>
>
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>
> End of Pw_forum Digest, Vol 50, Issue 43
> ****************************************
>
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