Dear All,<br>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?<br>Sincerely,<br>Thanehwor Kaloni<br>SNBNCBS<br><a href="http://www.bose.res.in">www.bose.res.in</a><br>
<br><div class="gmail_quote">On Tue, Jun 15, 2010 at 11:37 PM, <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: Computing Second order response (loc duong ding)<br>
2. pseudo-potential for virtual atom (German Samolyuk)<br>
3. Re: total potential plot (Matteo Cococcioni)<br>
4. Re: Computing Second order response (Stefano Baroni)<br>
5. Problem in reading PP's taken from QE site? (sonu kumar)<br>
<br>
<br>
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<br>
Message: 1<br>
Date: Tue, 15 Jun 2010 05:56:10 -0700 (PDT)<br>
From: loc duong ding <<a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>><br>
Subject: Re: [Pw_forum] Computing Second order response<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID: <<a href="mailto:508640.34950.qm@web38802.mail.mud.yahoo.com">508640.34950.qm@web38802.mail.mud.yahoo.com</a>><br>
Content-Type: text/plain; charset=us-ascii<br>
<br>
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?<br>
<br>
I appreciate to your instructions.<br>
<br>
>So, the the Raman activity should be<br>
> zero ...<br>
>SB<br>
<br>
On Jun 15, 2010, at 3:50 AM, loc duong ding<br>
> wrote:<br>
<br>
> I calculate zigag nano ribbon with hydrogen terminated at the<br>
> edge. I checked DOS that showed no gap.<br>
><br>
>> yes - SB<br>
><br>
><br>
> On Jun 14, 2010, at<br>
>>> 11:03 AM, loc duong ding<br>
> wrote:<br>
><br>
>>> what's the gap of the<br>
>> unperturbed<br>
><br>
>>> system?<br>
>>> SB<br>
>><br>
>> Actually,<br>
> this<br>
>> is the firs time I calculate the Raman spectrum. I don't clear<br>
> about the gap of<br>
>> the unperturbed system? It means the electronic<br>
> band gap?<br>
<br>
<br>
-----------------------------------------------<br>
Loc Duong Dinh<br>
Ms-Ph.D Student<br>
Sungkyunkwan Advanced Institute of Nanotechnology,<br>
Sungkyunkwan University,<br>
Suwon, 440-746, Korea<br>
Email: <a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>, <a href="mailto:ddloc@skku.edu">ddloc@skku.edu</a><br>
<br>
<br>
<br>
<br>
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<br>
Message: 2<br>
Date: Tue, 15 Jun 2010 10:27:43 -0400<br>
From: German Samolyuk <<a href="mailto:samolyuk@gmail.com">samolyuk@gmail.com</a>><br>
Subject: [Pw_forum] pseudo-potential for virtual atom<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<a href="mailto:AANLkTilUQNs7ugkqa6DgZzxacqRhOqhcDe0j1Zfi7eNG@mail.gmail.com">AANLkTilUQNs7ugkqa6DgZzxacqRhOqhcDe0j1Zfi7eNG@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all,<br>
<br>
I need to produce pseudo-potential for virtual atom, something like<br>
W_{1-x}Re_x. The pseudo-potentials from the database,<br>
<br>
W.pw91-nsp-van.UPF and Re.pw91-nsp-van.UPF, have different number of valence<br>
electrons states and utility vitual.x does not<br>
work for this two ps because of this reason. However, if I make ps for these<br>
two elements with the same number of wave functions using ld1.x,<br>
virtual.x can not read ps files because UPF format has been changed. I tried<br>
versions 4.1, 4.1.1 and 4.2.<br>
What should I do to solve this problem?<br>
Thank you in advance.<br>
<br>
German Samolyuk,<br>
Oak Ridge National Laboratory, USA<br>
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Message: 3<br>
Date: Tue, 15 Jun 2010 10:34:34 -0500<br>
From: Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>><br>
Subject: Re: [Pw_forum] total potential plot<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:4C179D8A.6050503@umn.edu">4C179D8A.6050503@umn.edu</a>><br>
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<br>
<br>
<br>
Thanks Paolo.<br>
<br>
<br>
Paolo Giannozzi wrote:<br>
> On Jun 14, 2010, at 22:50 , Matteo Cococcioni wrote:<br>
><br>
><br>
>> (V_ext + V_H + V_xc)<br>
>><br>
><br>
> V_ext = nuclear (pseudo-)potential acting on electrons?<br>
><br>
><br>
<br>
yes, that's what I meant. In fact I wasn't sure this corresponds to<br>
"V_bare" or to "local ionic potential".<br>
I will use plot_num = 1.<br>
<br>
regards,<br>
<br>
Matteo<br>
<br>
>> 1 = total potential V_bare+V_H + V_xc<br>
>><br>
><br>
> then this is what you need.<br>
><br>
><br>
>> 2 = local ionic potential<br>
>><br>
><br>
> The latest QE version is more explicit:<br>
><br>
><br>
>> 2 = local ionic potential V_bare<br>
>><br>
><br>
><br>
><br>
>> 2) is there any known reason why plotrho fails when trying to make<br>
>> a 2D<br>
>> plot of the potential?<br>
>><br>
><br>
> it doesn't fail. Run it interactively.<br>
><br>
> P.<br>
> ---<br>
> Paolo Giannozzi, Dept of Physics, University of Udine<br>
> via delle Scienze 208, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
><br>
><br>
><br>
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<br>
Message: 4<br>
Date: Tue, 15 Jun 2010 18:01:36 +0200<br>
From: Stefano Baroni <<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>><br>
Subject: Re: [Pw_forum] Computing Second order response<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID: <<a href="mailto:0953D55F-8EEF-47DA-8FE4-BB8FFF770F1F@sissa.it">0953D55F-8EEF-47DA-8FE4-BB8FFF770F1F@sissa.it</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
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 ...).<br>
<br>
graphene may be another story, because the density of states at the fermi energy is zero ...<br>
<br>
Stefano B<br>
<br>
On Jun 15, 2010, at 2:56 PM, loc duong ding wrote:<br>
<br>
> 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?<br>
><br>
> I appreciate to your instructions.<br>
><br>
>> So, the the Raman activity should be<br>
>> zero ...<br>
>> SB<br>
><br>
> On Jun 15, 2010, at 3:50 AM, loc duong ding<br>
>> wrote:<br>
><br>
>> I calculate zigag nano ribbon with hydrogen terminated at the<br>
>> edge. I checked DOS that showed no gap.<br>
>><br>
>>> yes - SB<br>
>><br>
>><br>
>> On Jun 14, 2010, at<br>
>>>> 11:03 AM, loc duong ding<br>
>> wrote:<br>
>><br>
>>>> what's the gap of the<br>
>>> unperturbed<br>
>><br>
>>>> system?<br>
>>>> SB<br>
>>><br>
>>> Actually,<br>
>> this<br>
>>> is the firs time I calculate the Raman spectrum. I don't clear<br>
>> about the gap of<br>
>>> the unperturbed system? It means the electronic<br>
>> band gap?<br>
><br>
><br>
> -----------------------------------------------<br>
> Loc Duong Dinh<br>
> Ms-Ph.D Student<br>
> Sungkyunkwan Advanced Institute of Nanotechnology,<br>
> Sungkyunkwan University,<br>
> Suwon, 440-746, Korea<br>
> Email: <a href="mailto:mambom1902@yahoo.com">mambom1902@yahoo.com</a>, <a href="mailto:ddloc@skku.edu">ddloc@skku.edu</a><br>
><br>
><br>
><br>
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<br>
---<br>
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste<br>
<a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)<br>
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Message: 5<br>
Date: Tue, 15 Jun 2010 23:21:56 +0530<br>
From: sonu kumar <<a href="mailto:1009ukumar@gmail.com">1009ukumar@gmail.com</a>><br>
Subject: [Pw_forum] Problem in reading PP's taken from QE site?<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<a href="mailto:AANLkTilFnFCb6WJWDS6RX3EH8Ul00C5DtqvhC-qJR14U@mail.gmail.com">AANLkTilFnFCb6WJWDS6RX3EH8Ul00C5DtqvhC-qJR14U@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear all QE users,<br>
<br>
I m having problem with reading of pp's taken from QE site<br>
<a href="http://www.quantum-espresso.org/pseudo.php" target="_blank">http://www.quantum-espresso.org/pseudo.php</a><br>
<br>
I did many scf runs e.g. on Al, AlAs, PbTiO3 etc., and found the problem in<br>
reading the pp file.<br>
<br>
Error of not finding the pp file comes( like file ./Al.pz-vbc_s1.UPF not<br>
found), while with exactly same pp present in "pseudo", no error comes. e.g<br>
with Al, As pp's : Al.pz-vbc.UPF, As.pz-bhs.UPF etc.<br>
<br>
I, further, checked by reading the first two lines of pp's. PP's present in<br>
"pseudo" are read but that taken from site are not read.<br>
<br>
small trivial program used to read is:<br>
program red<br>
implicit none<br>
character :: char1*10, char2*50<br>
open(unit=1, file="As.pz-bhs.UPF", status="old")<br>
<br>
read (1,"(A10)") char1<br>
read (1,"(A50)") char2<br>
<br>
write(*,"(A10)") char1<br>
write(*,"(A50)") char2<br>
end program red<br>
<br>
Output of above program:<br>
<br>
1)For pp As.pz-bhs.UPF in " pseudo " is :<br>
<br>
<PP_INFO><br>
Generated using unknown code<br>
<br>
2) For EXACTLY SAME pp As.pz-bhs.UPF from site is:<br>
<br>
forrtl: No such file or directory<br>
forrtl: severe (29): file not found, unit 1, file<br>
/home/hcg/Desktop/DESKTOP_sonu/CODES/pwscf/sonu-exercise_QE/AlAs/As.pz-bhs_s1.UPF<br>
Image PC Routine Line<br>
Source<br>
a.out 000000000046E6BD Unknown Unknown Unknown<br>
a.out 000000000046D1C5 Unknown Unknown Unknown<br>
a.out 0000000000447EE9 Unknown Unknown Unknown<br>
a.out 000000000043596F Unknown Unknown Unknown<br>
a.out 00000000004351A2 Unknown Unknown Unknown<br>
a.out 0000000000408FDD Unknown Unknown Unknown<br>
a.out 0000000000402CC4 Unknown Unknown Unknown<br>
a.out 0000000000402C2C Unknown Unknown Unknown<br>
libc.so.6 00007FDAD9BB6586 Unknown Unknown Unknown<br>
a.out 0000000000402B29 Unknown Unknown Unknown<br>
<br>
<br>
<br>
I don't know why the pp's are not read by the program?<br>
<br>
I really need your help !!!<br>
Please help me to find the solution.<br>
<br>
With Kind Regards,<br>
Sonu Kumar<br>
<br>
Phd Student<br>
Physics Department<br>
Indian Institute of Technology<br>
Delhi-110016, India<br>
web:-<a href="http://www.iitd.ac.in/" target="_blank">http://www.iitd.ac.in/</a><br>
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End of Pw_forum Digest, Vol 36, Issue 45<br>
****************************************<br>
</blockquote></div><br><br clear="all"><br>-- <br>###################################<br>******************************************<br>Thaneshwor Prashad Kaloni<br>TWAS-BOSE FELLOW /JRF<br>S N Bose national Centre for Basic Sciences<br>
Kolkata 700098,<br>INDIA<br>