[Pw_forum] Pw_forum Digest, Vol 68, Issue 29
Shamsu Abubakar
say457 at yahoo.co.uk
Mon Feb 25 11:54:38 CET 2013
Dear Q.E Users.
I'm also a new user of Q.E. My Problem now is on the plotting Bandstructure. I have followed the tutorials (PWSCF: first steps), but the confusion normally started if i want plot my bandstructure, there are some points that did not go well when i want plot my banstructure. my system comprises GaAs on Graphene. I have read in the archives for some answers already given on similar problem especially the answer given to (correlation at tut.by) by Paolo Giannozi. But, I still need help and more explanations on this issues:
(1) Which Efermi ??. I usually see Efermi at the end of my nscf calculations set -2.1994 eV, is it the Efermi to consider while plotting the bandstructure? or can I set my Efermi 0.0 based on my xmgr scale which was extracted successfuly. For e.g from -10 to 10, so that my reference point 0.0, is my Efermi?
(2) reference E (for tics along y)? are traced every deltaE,?. This statement also not clear for me. I can see that in the tutorial, the Author used deltaE, reference E (for tics) 1.0, 6.337 and Efermi > 6.337, ???
However, I'm using QTiplot for my plotting, for DOS and other plots using Qti everything goes well but Bandstructure is the main issue now.
Any advice or comments regarding this problem, is of great importace to me.
Best regards.
Shamsu Abubakar
Postgraduate Student
Physics Department
University Putra Malaysia
say457 at yahoo.co.uk
shamsuabubakar05 at gmail.com
________________________________
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Sent: Friday, 22 February 2013, 19:00
Subject: Pw_forum Digest, Vol 68, Issue 29
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Today's Topics:
1. Reg: phonon (Swetarekha Ram)
2. Re: Fwd: pwscf archive engine (Ali KACHMAR)
3. Re: Fwd: pwscf archive engine (Natalia Pavlenko)
4. Re: Fwd: pwscf archive engine (Axel Kohlmeyer)
5. "Bad Termination" Error (Angga Fauzi)
----------------------------------------------------------------------
Message: 1
Date: Thu, 21 Feb 2013 18:26:17 +0530
From: Swetarekha Ram <swetarekharam at gmail.com>
Subject: [Pw_forum] Reg: phonon
To: pw_forum at pwscf.org
Message-ID:
<CAFsnUVbcz9EGV=SjY8Dr_4Uym0juSOED5M5ZqvqgX7zDrLW9Rg at mail.gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
Dear Users,
I am using the pwscf package to calculate the Tc and phonon dispersion.
To analyse more details, I need some help.
Can any one give idea how to get phonon linewidth ?
I have done the superconducting transition temperature calculation and
from that I have got Tc and Wln (K) values.
Now to get the <w> and (<w>^2)^(1/2) values, what should I do.
In addition, I want to plot the alpha^2 Vs frequency, from where I can
get only alpha^2 data, not the alpha^2F(w)
--
Swetarekha Ram,
------------------------------
Message: 2
Date: Thu, 21 Feb 2013 12:58:40 +0000
From: Ali KACHMAR <kachmar_ali at hotmail.fr>
Subject: Re: [Pw_forum] Fwd: pwscf archive engine
To: <pw_forum at pwscf.org>
Message-ID: <BAY173-W470C4CE56B74837B81BF66FEF70 at phx.gbl>
Content-Type: text/plain; charset="iso-8859-1"
You could look for instance into this pwscf archive.
http://www.democritos.it/pipermail/pw_forum/
Best regards,
Ali Kachmar
Date: Thu, 21 Feb 2013 01:51:02 -0800
From: natalia at npavlenko.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Fwd: pwscf archive engine
The server restarted, but the problem with access remains.
Dr. Natalia Pavlenko
Institute of Physics, University of Augsburg
Germany
Tel.: +49-821-5983666
Fax: +49-821-5983752
https://sites.google.com/site/natalia2pavlenko
From: Ali Kachmar <kachmar_ali at hotmail.fr>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thursday, February 21, 2013 10:13 AM
Subject: [Pw_forum] Fwd: pwscf archive engine
Begin forwarded message:
From: Paolo Giannozzi <giannozz at democritos.it>
Date: 20 February, 2013 6:12:02 PM GMT+01:00
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] pwscf archive engine
Reply-To: PWSCF Forum <pw_forum at pwscf.org>
On Wed, 2013-02-20 at 09:22 +0000, Ali KACHMAR
wrote:
I think an excellent engine for searching of QE archive is broken
the server was down. It has just restarted (I hope)
P.
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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Message: 3
Date: Thu, 21 Feb 2013 05:22:19 -0800 (PST)
From: Natalia Pavlenko <natalia at npavlenko.com>
Subject: Re: [Pw_forum] Fwd: pwscf archive engine
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<1361452939.67663.YahooMailNeo at web5814.biz.mail.ne1.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Unfortunately, the "search" option is not implemented there.
Best, Natalia Pavlenko
From: Ali KACHMAR <kachmar_ali at hotmail.fr>
To: pw_forum at pwscf.org
Sent: Thursday, February 21, 2013 1:58 PM
Subject: Re: [Pw_forum] Fwd: pwscf archive engine
You could look for instance into this pwscf archive.
http://www.democritos.it/pipermail/pw_forum/
Best regards,
Ali Kachmar
________________________________
Date: Thu, 21 Feb 2013 01:51:02 -0800
From: natalia at npavlenko.com
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Fwd: pwscf archive engine
The server restarted, but the problem with access remains.
?
Dr. Natalia Pavlenko
Institute of Physics, University of Augsburg
Germany
Tel.: +49-821-5983666
Fax: +49-821-5983752
https://sites.google.com/site/natalia2pavlenko
________________________________
From: Ali Kachmar <kachmar_ali at hotmail.fr>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thursday, February 21, 2013 10:13 AM
Subject: [Pw_forum] Fwd: pwscf archive engine
Begin forwarded message:
From: Paolo Giannozzi <giannozz at democritos.it>
>Date: 20 February, 2013 6:12:02 PM GMT+01:00
>To: PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] pwscf archive engine
>Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>
>
On Wed, 2013-02-20 at 09:22 +0000, Ali KACHMAR wrote:
>
>
>I think an excellent engine for searching of QE archive is broken
>>
>the server was down. It has just restarted (I hope)
>
>P.
>--
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://pwscf.org/mailman/listinfo/pw_forum
>
>
_______________________________________________
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http://pwscf.org/mailman/listinfo/pw_forum
_______________________________________________
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Message: 4
Date: Thu, 21 Feb 2013 14:31:53 +0100
From: Axel Kohlmeyer <akohlmey at gmail.com>
Subject: Re: [Pw_forum] Fwd: pwscf archive engine
To: Natalia Pavlenko <natalia at npavlenko.com>, PWSCF Forum
<pw_forum at pwscf.org>
Message-ID:
<CADTmJ6F=qpHseR2CBYKrHV0ePoz0DhKzohSxbQTGcwipmOCVMg at mail.gmail.com>
Content-Type: text/plain; charset=ISO-8859-1
On Thu, Feb 21, 2013 at 2:22 PM, Natalia Pavlenko <natalia at npavlenko.com> wrote:
>
> Unfortunately, the "search" option is not implemented there.
if everything else breaks, you can always search using google and
restricting the search to a domain using the "site:" qualifier:
my search words site:democritos.it
i often found this to yield more relevant results. only the search
index isn't updated as quickly as a local search.
axel.
>
> Best, Natalia Pavlenko
>
> From: Ali KACHMAR <kachmar_ali at hotmail.fr>
> To: pw_forum at pwscf.org
> Sent: Thursday, February 21, 2013 1:58 PM
>
> Subject: Re: [Pw_forum] Fwd: pwscf archive engine
>
> You could look for instance into this pwscf archive.
>
> http://www.democritos.it/pipermail/pw_forum/
>
> Best regards,
> Ali Kachmar
> ________________________________
> Date: Thu, 21 Feb 2013 01:51:02 -0800
> From: natalia at npavlenko.com
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Fwd: pwscf archive engine
>
> The server restarted, but the problem with access remains.
>
> Dr. Natalia Pavlenko
> Institute of Physics, University of Augsburg
> Germany
> Tel.: +49-821-5983666
> Fax: +49-821-5983752
> https://sites.google.com/site/natalia2pavlenko
>
> ________________________________
> From: Ali Kachmar <kachmar_ali at hotmail.fr>
> To: PWSCF Forum <pw_forum at pwscf.org>
> Sent: Thursday, February 21, 2013 10:13 AM
> Subject: [Pw_forum] Fwd: pwscf archive engine
>
>
> Begin forwarded message:
>
> From: Paolo Giannozzi <giannozz at democritos.it>
> Date: 20 February, 2013 6:12:02 PM GMT+01:00
> To: PWSCF Forum <pw_forum at pwscf.org>
> Subject: Re: [Pw_forum] pwscf archive engine
> Reply-To: PWSCF Forum <pw_forum at pwscf.org>
>
> On Wed, 2013-02-20 at 09:22 +0000, Ali KACHMAR wrote:
>
> I think an excellent engine for searching of QE archive is broken
>
>
> the server was down. It has just restarted (I hope)
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.
------------------------------
Message: 5
Date: Thu, 21 Feb 2013 20:09:22 -0800 (PST)
From: Angga Fauzi <angga_dito_fauzi at yahoo.com>
Subject: [Pw_forum] "Bad Termination" Error
To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org>
Message-ID:
<1361506162.85524.YahooMailNeo at web161301.mail.bf1.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear PWscf users,
I was trying to run nscf calculation for my system. Suddenly, the process was interrupted. I started the process again using restart_mode='restart', but it didn't work and "Bad Termination" error was appear. Could anyone tell me how to overcome this problem?
Best regards,
Angga
?
Angga Dito Fauzi
Undergraduate Student
Department of Physics, Faculty of Mathematics and Natural Sciences
Universitas Indonesia, Depok 16424, Indonesia
Phone: +628124139348
Email: angga_dito_fauzi at yahoo.com
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