Phonon Calculation

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martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Phonon Calculation

Post by martinspenke » Mon Feb 09, 2015 11:02 pm

Dear all,

is phonon calculation possible with yambo ?
And if yes, by which command can i generate el-ph databases ndb.elph_gkkp_fragment ?

Best wishes
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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Daniele Varsano
Posts: 2319
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Phonon Calculation

Post by Daniele Varsano » Tue Feb 10, 2015 11:17 am

Dear Martin,
the issue with qe-5.1.1 should be fixed.
Please have a look to this thread:

viewtopic.php?f=7&t=458#p4349


Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: Phonon Calculation

Post by martinspenke » Wed Feb 11, 2015 10:50 am

Dear all,

How can one generate electron phonon coupling matrix elements to be found later by ypp_ph?
Unfortunately the tutorial doesn't tell any thing about the generation of phonon database.
And the input files contain no ph.in phonon file !
Bests
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

Palummo Maurizia
Posts: 7
Joined: Wed Apr 01, 2009 8:10 am
Location: Dipartimento di Fisica Universita' Tor Vergata Roma
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Re: Phonon Calculation

Post by Palummo Maurizia » Fri Feb 13, 2015 4:20 pm

dear Martin

we really apologize for not providing enough information on the tutorial.
We hope to have soon a new tutorial and include a new stable version of the e-ph calculation in the gpl version of yambo.
In the meanwhile, maybe you could become familiar with the e-ph tutorials of ph.x, you can find on the web ,
the procedure to obtain the matrixelments for yambo is essentially based on that.

Best

Maurizia
Dipartimento di Fisica
Universita' 'Tor Vergata'
Via della Ricerca Scientifica I
tel.++39-06-72594894
fax.++39-06-2023507
http://www.fisica.uniroma2.it/~cmtheo-group/

ETSF European Theoretical Spectroscopy Facility www.etsf.eu

martinspenke
Posts: 149
Joined: Tue Apr 08, 2014 6:05 am

Re: Phonon Calculation

Post by martinspenke » Sat Feb 14, 2015 1:01 am

Dear Maurizia,
Thank you very much for your reply.

I just wanted to know whether QE 5.1.1 still needs a specific yambo patch file
like for QE 4.0.5 for phonon calculations or is this already contained in QE 5.1.1 ?

Best wishes
Martin
Martin Spenke, PhD Student
Theoretisch-Physikalisches Institut
Universität Hamburg, Germany

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Daniele Varsano
Posts: 2319
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Phonon Calculation

Post by Daniele Varsano » Sun May 24, 2015 3:34 pm

Dear Martin,
We have opened asubforum concerning electron-phonon calculation were you can post there problem you are facing and where we will be posting news about the ongoing development of the interfaces with Quantum Espresso as weil as technical and methodological informations about how to use the code.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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