Dear Gabriel,<br>Thank you very much for your reply.<br>The problem is: calculating interface states with DFT. <br>The structure is: Si/SiO2 with vacuum in z direction.<br>First I found 3-D DOS and then I tried to get those states on planes parallel to interface.<br>
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?<br>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.<br>
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.<br>
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).<br>I am really thankful of any king of help and suggestion.<br>Yours<br>M Alaaii<br><br><br>
<div class="gmail_quote">On Wed, Aug 17, 2011 at 10:05 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Today's Topics:<br>
<br>
1. Re: QE v4.3.2 failed to read the input file of v4.3 (lilonghua)<br>
2. Re: QE v4.3.2 failed to read the input file of v4.3<br>
(Layla Martin-Samos)<br>
3. Re: Thermal conductivity and Gruneisen parameters (Nicola Marzari)<br>
4. experimental Dit values versus DFT values (mashiat alaaii)<br>
5. Re: experimental Dit values versus DFT values (Duy Le)<br>
6. Re: experimental Dit values versus DFT values (Gabriele Sclauzero)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 17 Aug 2011 16:29:35 +0800<br>
From: "lilonghua" <<a href="mailto:foursea@163.com">foursea@163.com</a>><br>
Subject: Re: [Pw_forum] QE v4.3.2 failed to read the input file of<br>
v4.3<br>
To: "pw_forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:201108171629232658520@163.com">201108171629232658520@163.com</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
Dear Layla,<br>
<br>
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:<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='silicon',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='./tmp'<br>
<br>
/<br>
&system<br>
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br>
ecutwfc =12.0, nbnd = 8,<br>
input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,<br>
exxdiv_treatment='g-b' ! gygi-baldereschi, yukawa, erfc_simple, vcut_ws, vcut_spheric, none<br>
ecutvcut=0.7<br>
x_gamma_extrapolation = .true.<br>
/<br>
&electrons<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
K_POINTS<br>
10<br>
0.1250000 0.1250000 0.1250000 1.00<br>
0.1250000 0.1250000 0.3750000 3.00<br>
0.1250000 0.1250000 0.6250000 3.00<br>
0.1250000 0.1250000 0.8750000 3.00<br>
0.1250000 0.3750000 0.3750000 3.00<br>
0.1250000 0.3750000 0.6250000 6.00<br>
0.1250000 0.3750000 0.8750000 6.00<br>
0.1250000 0.6250000 0.6250000 3.00<br>
0.3750000 0.3750000 0.3750000 1.00<br>
0.3750000 0.3750000 0.6250000 3.00<br>
<br>
<br>
<br>
Best regards,<br>
Longhua Li<br>
2011-08-17<br>
<a href="mailto:foursea@163.com">foursea@163.com</a><br>
----------------------------------------<br>
<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Wed, 17 Aug 2011 10:57:13 +0200<br>
From: Layla Martin-Samos <<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>><br>
Subject: Re: [Pw_forum] QE v4.3.2 failed to read the input file of<br>
v4.3<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:CAGCSmJRpWQDU6i1BzZkTN8akQprtyq8Te5D7BKwt_jKvDHkwZQ@mail.gmail.com">CAGCSmJRpWQDU6i1BzZkTN8akQprtyq8Te5D7BKwt_jKvDHkwZQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Thank you very much! Lilonghua! I think that the problem is related with the<br>
"home-made and too simple" parser that we now use for dumping the input<br>
file!<br>
<br>
I'll work on improving it!<br>
<br>
thank you very much for reporting bugs! and helping us improving ESPRESSO.<br>
<br>
Layla<br>
<br>
2011/8/17 lilonghua <<a href="mailto:foursea@163.com">foursea@163.com</a>><br>
<br>
> Dear Layla,<br>
><br>
> Sorry to reply so late. Although I have solve this problem by decreasing<br>
> the character length (<79) of each line, I am glad to attach the input that<br>
> cause the problem, if you are interest to this problem:<br>
><br>
> &control<br>
> calculation = 'scf'<br>
> restart_mode='from_scratch',<br>
> prefix='silicon',<br>
> pseudo_dir = '$PSEUDO_DIR/',<br>
> outdir='./tmp'<br>
><br>
> /<br>
> &system<br>
> ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,<br>
> ecutwfc =12.0, nbnd = 8,<br>
> input_dft='pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,<br>
> exxdiv_treatment='g-b' ! gygi-baldereschi,<br>
> yukawa, erfc_simple, vcut_ws, vcut_spheric, none<br>
> ecutvcut=0.7<br>
> x_gamma_extrapolation = .true.<br>
> /<br>
> &electrons<br>
> mixing_beta = 0.7<br>
> /<br>
> ATOMIC_SPECIES<br>
> Si 28.086 Si.pz-vbc.UPF<br>
> ATOMIC_POSITIONS<br>
> Si 0.00 0.00 0.00<br>
> Si 0.25 0.25 0.25<br>
> K_POINTS<br>
> 10<br>
> 0.1250000 0.1250000 0.1250000 1.00<br>
> 0.1250000 0.1250000 0.3750000 3.00<br>
> 0.1250000 0.1250000 0.6250000 3.00<br>
> 0.1250000 0.1250000 0.8750000 3.00<br>
> 0.1250000 0.3750000 0.3750000 3.00<br>
> 0.1250000 0.3750000 0.6250000 6.00<br>
> 0.1250000 0.3750000 0.8750000 6.00<br>
> 0.1250000 0.6250000 0.6250000 3.00<br>
> 0.3750000 0.3750000 0.3750000 1.00<br>
> 0.3750000 0.3750000 0.6250000 3.00<br>
><br>
><br>
><br>
> Best regards,<br>
> Longhua Li<br>
> 2011-08-17<br>
> <a href="mailto:foursea@163.com">foursea@163.com</a><br>
> ----------------------------------------<br>
><br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
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------------------------------<br>
<br>
Message: 3<br>
Date: Wed, 17 Aug 2011 11:41:04 +0100<br>
From: Nicola Marzari <<a href="mailto:nicola.marzari@materials.ox.ac.uk">nicola.marzari@materials.ox.ac.uk</a>><br>
Subject: Re: [Pw_forum] Thermal conductivity and Gruneisen parameters<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Cc: Payam Norouzzadeh <<a href="mailto:payam.norouzzadeh@gmail.com">payam.norouzzadeh@gmail.com</a>><br>
Message-ID: <<a href="mailto:4E4B9AC0.7060601@materials.ox.ac.uk">4E4B9AC0.7060601@materials.ox.ac.uk</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
<br>
<br>
Dear Payam,<br>
<br>
<br>
for Gruneisen parameters see<br>
<a href="http://www.sissa.it/cm/thesis/1991/pavone.ps.gz" target="_blank">http://www.sissa.it/cm/thesis/1991/pavone.ps.gz</a><br>
and Phys. Rev. B 71, 205214 (2005)<br>
<br>
for thermal transport you need phonon lifetimes - see<br>
<a href="http://www.sissa.it/cm/thesis/1995/debernardi.ps.gz" target="_blank">http://www.sissa.it/cm/thesis/1995/debernardi.ps.gz</a><br>
and PRL 106, 045901 (2011)<br>
<br>
<br>
nicola<br>
<br>
<br>
<br>
On 8/16/11 8:44 PM, Payam Norouzzadeh wrote:<br>
> Dear QE users<br>
><br>
> I'm wondering if anybody knows how to calculate thermal conductivity and<br>
> also Gruneisen parameters by QE.<br>
> I haven't seen any example file or document about above mentioned<br>
> quantities.<br>
> Does anybody know a good document about them?<br>
><br>
> Best regards,Payam Norouzzadeh<br>
<br>
<br>
--<br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari Department of Materials University of Oxford<br>
Chair of Materials Modelling Director, Materials Modelling Laboratory<br>
<a href="mailto:nicola.marzari@materials.ox.ac.uk">nicola.marzari@materials.ox.ac.uk</a> <a href="http://mml.materials.ox.ac.uk/NM" target="_blank">http://mml.materials.ox.ac.uk/NM</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Wed, 17 Aug 2011 09:31:11 -0400<br>
From: mashiat alaaii <<a href="mailto:mashiatalaaii@gmail.com">mashiatalaaii@gmail.com</a>><br>
Subject: [Pw_forum] experimental Dit values versus DFT values<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:CAOdEC1nS9fBi_j6KNuKRs6fjocC-HSC22bZNT57mpoAUhNCCYA@mail.gmail.com">CAOdEC1nS9fBi_j6KNuKRs6fjocC-HSC22bZNT57mpoAUhNCCYA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear All,<br>
This is my second email and I highly appreciate your help in this regard.<br>
I am working on Si/SiO2 system, at the moment.<br>
<br>
1. I was wondering whether the sum of all LDOS calculated from projected<br>
wavefunction on the Si at the interface can give me the density of<br>
interface<br>
states. The question is whether the sum of LDOS of projected wavefunction<br>
on<br>
the inter-facial atoms is equivalent to planar local density of state at<br>
the<br>
interface.<br>
2. If positive, the sum of LDOS of all projected wavefunction on all<br>
atoms at the interface divided by the surface of the interface is by far<br>
higher than the Dit reported from experiment. Actually, I am thinking, no<br>
matter how big the structure is, the Dit is still very high. I was<br>
wondering<br>
whether I miss any point to consider for calculation.<br>
<br>
I really really appreciate your help.<br>
Have a great summer.<br>
M Alaaii<br>
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<br>
------------------------------<br>
<br>
Message: 5<br>
Date: Wed, 17 Aug 2011 10:00:42 -0400<br>
From: Duy Le <<a href="mailto:ttduyle@gmail.com">ttduyle@gmail.com</a>><br>
Subject: Re: [Pw_forum] experimental Dit values versus DFT values<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<CAF-j6z_YJ1e_yF3WU=<a href="mailto:LpyYyNsnwjqyPM5AaPxx8d44ftM8SPfg@mail.gmail.com">LpyYyNsnwjqyPM5AaPxx8d44ftM8SPfg@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br>
<br>
I wonder<br>
1. how do you define a Dit?<br>
2. how does the definition compare to the LDOS of atoms at the interface?<br>
--------------------------------------------------<br>
Duy Le<br>
PhD Candidate<br>
Department of Physics<br>
University of Central Florida.<br>
<br>
"Men don't need hand to do things"<br>
<br>
<br>
<br>
On Wed, Aug 17, 2011 at 9:31 AM, mashiat alaaii <<a href="mailto:mashiatalaaii@gmail.com">mashiatalaaii@gmail.com</a>> wrote:<br>
> Dear All,<br>
> This is my second email and I highly appreciate your help in this regard.<br>
> I am working on Si/SiO2 system, at the moment.<br>
><br>
> ? 1. I was wondering whether the sum of all LDOS calculated from projected<br>
> ? wavefunction on the Si at the interface can give me the density of<br>
> interface<br>
> ? states. The question is whether the sum of LDOS of projected wavefunction<br>
> on<br>
> ? the inter-facial atoms is equivalent to planar local density of state at<br>
> the<br>
> ? interface.<br>
> ? 2. If positive, the sum of LDOS of all projected wavefunction on all<br>
> ? atoms at the interface divided by the surface of the interface is by far<br>
> ? higher than the Dit reported from experiment. Actually, I am thinking, no<br>
> ? matter how big the structure is, the Dit is still very high. I was<br>
> wondering<br>
> ? whether I miss any point to consider for calculation.<br>
><br>
> I really really appreciate your help.<br>
> Have a great summer.<br>
> M Alaaii<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Wed, 17 Aug 2011 16:05:47 +0200<br>
From: Gabriele Sclauzero <<a href="mailto:gabriele.sclauzero@epfl.ch">gabriele.sclauzero@epfl.ch</a>><br>
Subject: Re: [Pw_forum] experimental Dit values versus DFT values<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:DB91FE4C-62F4-4ABD-8B60-E957C8313AFD@epfl.ch">DB91FE4C-62F4-4ABD-8B60-E957C8313AFD@epfl.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Mashiat Alaaii,<br>
<br>
Il giorno 17/ago/2011, alle ore 15.31, mashiat alaaii ha scritto:<br>
<br>
> Dear All,<br>
> This is my second email and I highly appreciate your help in this regard.<br>
<br>
Before posting again, please take your time to read:<br>
<br>
<a href="http://www.quantum-espresso.org/wiki/index.php/Pw_users" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Pw_users</a><br>
<br>
especially second and second-last points in the list.<br>
<br>
> I am working on Si/SiO2 system, at the moment.<br>
><br>
> 1. I was wondering whether the sum of all LDOS calculated from projected<br>
> wavefunction on the Si at the interface can give me the density of interface<br>
> states.<br>
<br>
Your terminology is not clear to me, or maybe non-standard.<br>
Are you speaking about projected-density of states (PDOS) or local density of states (LDOS)?<br>
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.<br>
<br>
> The question is whether the sum of LDOS of projected wavefunction on<br>
> the inter-facial atoms is equivalent to planar local density of state at the<br>
> interface.<br>
<br>
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?<br>
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.<br>
<br>
> 2. If positive, the sum of LDOS of all projected wavefunction on all<br>
> atoms at the interface divided by the surface of the interface is by far<br>
> higher than the Dit reported from experiment.<br>
<br>
So you did some calculation. Could you please specify what you have computed and how?<br>
<br>
> Actually, I am thinking, no<br>
> matter how big the structure is, the Dit is still very high.<br>
<br>
This is very obscure to me. You said that you divided by the surface area...<br>
<br>
<br>
Regards,<br>
<br>
GS<br>
<br>
> I was wondering<br>
> whether I miss any point to consider for calculation.<br>
><br>
> I really really appreciate your help.<br>
> Have a great summer.<br>
> M Alaaii _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
<br>
<br>
? Gabriele Sclauzero, EPFL SB ITP CSEA<br>
PH H2 462, Station 3, CH-1015 Lausanne<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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****************************************<br>
</blockquote></div><br>