Dear QE users,
two doctoral/postdoctoral positions are available in the Laboratory for
Theory and Simulation of Materials (http://theossrv1.epfl.ch) at EPFL
in Lausanne, Switzerland, under the supervision of Dr. Giovanni Pizzi
and Prof. Nicola Marzari.
Outstanding candidates are sought
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on that.
nicola
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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:
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welcome, can go to me - the merit of the work
goes to Elsa Passaro for the front end, relying on the workflows
and AiiDA infrastructure of Sebastiaan Huber and Giovanni Pizzi.
nicola
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Prof Nicola
increasing cutoffs until convergence is
achieved? Is it generally a good idea?
Best regards,
Michal Krompiec
Associate Director at Merck KGaA and Adjunct Prof at University of
Southampton
On Sun, 19 May 2019 at 13:57, Nicola Marzari <mailto:nicola.marz...@epfl.ch>> wrote:
Hi Robe
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s/tarball_PBEsol_1.1/SSSP_PBEsol_pseudos.tar.gz
nicola
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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Director, National Centre f
orio Hall)
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Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
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Last - note that 3.458 and 3.453 are really close - so the accuracy you
have now is good enough for research purposes.
nicola
On 08/01/2019 00:38, Nicola Marzari wrote:
Well, the numbers you get are not infinitely precise - there is
a threshold where you stop
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u
a script to interpolate along these points?
Thanks to Giovanni Pizzi and co., this problem is fully solved. Just
use this: https://www.materialscloud.org/work/tools/seekpath
nicola
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a Womans University, Seoul, South Korea
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Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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, but why? Wentzcovitch pseudopotential are more accurate,
and they require roughly ~40Ry.
nicola
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Written on a virtual keyboard with real fingers
On Mon, 1 Oct 2018, 18:28 Nicola Marzari, <mailto:nicola.marz...@epfl.ch>> wrote:
Dear Martin
Republic
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ural network potentials (behler),
gassian approx potentials (csanyi) and much else. see here for a recent
self-serving example: https://arxiv.org/abs/1706.10229
nicola
--
--
Prof Nicola Marzari, Cha
On 12/12/2017 14:03, Lorenzo Paulatto wrote:
> Phys. Rev. B 91, 165428.
The BN is also discussed in detail here:
http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.7b01090
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Prof Nicola Marzari, Chair of Theory and Simulat
gt;
>> http://pwscf.org/mailman/listinfo/pw_forum
>> <http://pwscf.org/mailman/listinfo/pw_forum>
>
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> <htt
t; ** prefix='150'**
> ** amass(1)=14.007,**
> ** amass(2)=15.9994,**
> ** outdir='/galileo/home/userexternal/fmoriggi/QE/NO/relax/ultra/out150'**
> ** /**
> ** 0.0 0.0 0.0*
>
> If you can help me it would be very useful to my future TiO2 based
> calculations.
>
>
discussion about PP type follows here
> http://qe-forge.org/pipermail/pw_forum/2014-February/103209.html
>
>
>
>
>
>
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On 08/11/2017 16:03, Giuseppe Mattioli wrote:
>
> Dear Krishnendu Mukherjee
>
> Years ago Nicola Marzari posted to this mailing list a screenshot of
> his Nokia N-something cellphone with QE running (actually a 2-atoms Si
> bulk unit cell). Yes, you can run QE on a power
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http://theossrv1.epfl.
. Matter 29, 465901 (2017)
- http://iopscience.iop.org/article/10.1088/1361-648X/aa8f79
- arXiv: https://arxiv.org/abs/1709.10010
- Psi-k Highlight: http://psi-k.net/download/highlight/Highlight_137.pdf
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> What to do now, please?
> If you need anything else, please inform.
>
> I wish to read from you and the community soon.
> Thanks
> Saif
> Department of Physics, Ufjf, Brazil
>
> On Sat, Oct 7, 2017 at 8:39 AM, Nicola Marzari <nicola.marz...@epfl.ch
> <mail
mpaign=sig-email_content=webmail_term=link>
>
>
>
> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
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(posted on behalf of Prof Stefaan Cottenier)
Dear PWscf'ers,
this is to let you know that from September 25 till December 11, a free
and open online course about Computational Materials Physics will be
available from Ghent University. This course uses Quantum ESPRESSO as a
demonstration tool,
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sts I would try the Zn and O from SG15, at
~100 Ry: http://www.quantum-simulation.org/potentials/sg15_oncv/
Can you report what you get?
Thanks,
nicola
--
------
Prof Nicola Marzari, Chair of Theory
Also, this will require at the very least DFT+U or hybrid.
Last, Mn is one of the trickiest (and hardest) pseudopotentials - make
sure you trust the results.
nicola
--
--
Prof Nicola Marzari, Chair of Theory and Simulation
sed (as they
should)), but they will typically take very high cutoffs to converge
in a single point calculations (and often they do not even converge
exactly to zero, due to numerical noise in the xc functional (I think)).
nicola
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what is going wrong here? Which is the right
> result? Thank you for helping.
>
> best regards
>
>
>
>
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On 06/07/2017 16:53, Chukwuemeka Okoye wrote:
> Dear Prof. Nicola Marzari,
>
> Thank you so much for your suggestions.
>
> At the moment, I am actually interested in comparing the same 1: 1: 1: 1
> stoichiometry for the quaternary compound, but different atom
> arran
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gt;>>
>>> Ben Palmer
>>>
>>> student @ University of Birmingham
>>>
>>>
>>>
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nce Complex
> The Pennsylvania State University
> University Park, PA 16802
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;
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e of stacked
benzene.
nicola
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http://theossrv1.epfl.ch/Main/
nicola
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Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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S), Département de Chimie, Paris
> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
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on
interactions et al. by Giustino.
It is, though, advanced material - but approximated models are
of limited use.
nicola
--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Dire
gt;>>> C compiler, and that there is no "/usr/bin/colorgcc" in your
>>>> system
>>>>
>>>> Paolo ___ Pw_forum
>>>> mailing list Pw_forum@pwscf.org <mailto:Pw_forum%40pwscf.org>
>>
ser_guide/node10.html
nic
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hese systems to tell
> us what we do wrong?
>
>
> BW
>
> Francesco Pelizza and Chris Campbell
>
>
> Strathclyde University
>
>
>
>
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heossrv1.epfl.ch/Main/ElectronicTemperature
nicola
>
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problem into a tight-binding hamiltonian,
decide how disorder influences that, and diagonalize?
nicola
--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National
k-path (without coding my own, which I did for cubic but I am worried
>>> about other symmetries, weights, ?).
>>
>>> Obviously the routine is embedded in QE because it never failed to
>> generate
>>> a k-path during the band-structure calculation but I was not
I.e. if my suggestion takes a day, your suggestion will take 1561 years.
nicola
--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Compet
t;
> Best regards,
>
> J.Pesic
> Institute of Physics Belgrade
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gt;> University of Delaware
>>
>>
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using whatever xc you feel it's best, and discovering a posteriori
what charge sits on the particle.
nicola
--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPF
it could be
very interesting to explore.
nicola
--
--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http
is a user of codes, rather than a developer of codes,
the question above (let's call it TASK "time-to-accurate-solution
knowing own CPU budget") is a very important one.
nic
----------
Prof Ni
Kader.
--
------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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Direct
ntum-espresso-developers-meeting-linear-response/
2) http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_phon.pdf
this second links points to
3) http://journals.aps.org/rmp/abstract/10.1103/RevModPhys.73.515
nicola
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>
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pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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_
> Best regards,
>
> Merlin Méheut
>
>
>
> --
> Merlin Méheut
> adresse labo:
> GET - OMP - Université Paul Sabatier
> 14 avenue Edouard Belin
> 31400 Toulouse
> FRANCE
> tel: (+33) 5 61 33 26 17
>
>
>
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gt; Best,
>
>
> Amir M. Mofrad
>
>
>
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le? E.g.
http://146.141.41.27/Tutorials/day3-QE-I.pdf
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Co
hours to get started but it works very effectively.
>
> http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/
>
> hth
>
>
--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National
Dear All,
this is to let you know that an open position for a software
scientist/engineer is available at EPFL (Lausanne, Switzerland) in the
group of Prof. Nicola Marzari, supported by the H2020 Centre of
Excellence MaX on “Materials Design at the eXascale”, and in close
collaboration
ions
for you as well - just ask.
nicola
--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv
nicola
--
------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
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>
>>
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ities/inspire-potentials
Note that the INSPIRE Potentials Master Internship awards are initiated
in close collaboration with the NCCR QSIT — Quantum Science and Technology
(http://www.nccr-qsit.ethz.ch/education/advancementofwomen/inspire),
that offers another set of fellowships in their field.
Nicol
On 18/04/2016 17:58, Seid Mohammed Geleto wrote:
> Hi, I am in need of generating the k-points for xLi2MnO3-(1-x)LiMO2,
> M=Mn,Ni,Co, etc. to calculate electronic and band. So how can I
> generate this k-points for this materials?
> Thank you very much!
> Seid M. Geleto
> PhD student
> Jimma
antum-espresso.org/forum/
nicola
------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://n
support.
>
> Best regards,
> Rasaki Adeniji,
> Department of Physics,
> FUNAAB,
> Abeokuta,
> Nigeria.
>
>
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--
----------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
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