[QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x

[Jayraj Anadani]

Hello QE community,
I am performing molecular dynamics calculation under NVT ensemble using
pw.x code. Under NVT, the pressure is varying linearly with Total energy E
and temperature fluctuations is very High (tolp=200). hence total energy
also fluctuate more and exact phrase transition curve vanished. Because
Mostly phase transition temperature obtained from Energy/Volume Vs
Temperature graph. Is there any other way to see the phase transition curve
to obtain Tg under NVT?

Remarks: no cooling/quenching option (reduce-T) available under NPT
ensemble in quantum espresso pw.x code.

Thankyou

Regard
Jayraj P. Anadani
SPU Research scholar
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Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

[Piotr Szkudlarek]

Thank you very much!

czw., 18 sty 2024 o 12:07 Pietro Davide Delugas 
napisał(a):

> The website is back online, you can download the tarball.
>
> --
> *From:* users  on behalf of
> Paolo Giannozzi 
> *Sent:* Thursday, January 18, 2024 11:34
> *To:* Quantum ESPRESSO users Forum 
> *Subject:* Re: [QE-users] Where can I get the QE-7.0 instalation package
> while the QE website is not working?
>
> There is a temporary problem on the web site
>
> Paolo
>
> On 1/18/24 10:42, Piotr Szkudlarek wrote:
> >
> > Non si ricevono spesso messaggi di posta elettronica da
> > p.szkudla...@cent.uw.edu.pl. Informazioni sul perché è importante
> > 
> >
> >
> > Dear Community,
> > I want to ask you where I can find the QE 7.0 installation package. At
> > the moment, when I am trying to download it, I see that the QE website
> > has problems with the database. Is there any alternative way to get that
> > package?
> > Greetings,
> > Piotr Szkudlarek
> >
> > ___
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
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> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
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>
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effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
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Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

[Pietro Davide Delugas]

The website is back online, you can download the tarball.


From: users  on behalf of Paolo 
Giannozzi 
Sent: Thursday, January 18, 2024 11:34
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Where can I get the QE-7.0 instalation package while 
the QE website is not working?

There is a temporary problem on the web site

Paolo

On 1/18/24 10:42, Piotr Szkudlarek wrote:
>
> Non si ricevono spesso messaggi di posta elettronica da
> p.szkudla...@cent.uw.edu.pl. Informazioni sul perché è importante
> 
>
>
> Dear Community,
> I want to ask you where I can find the QE 7.0 installation package. At
> the moment, when I am trying to download it, I see that the QE website
> has problems with the database. Is there any alternative way to get that
> package?
> Greetings,
> Piotr Szkudlarek
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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(www.max-centre.eu)
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___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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[QE-users] Fw: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)

[Juliana Maria Abreu Da Silva Morbec]

Apologies for the email sent to the list. It was supposed to be sent to Oscar 
only but I forgot to change the recipient.
Please ignore it. I will be more careful next time so it does not happen again.

-
Dr Juliana Morbec
Lecturer in Physics | FHEA
PGR Lead School of Chemical and Physical Sciences | Year One Tutor (Physics and 
Astrophysics)
Research on Computational Materials Science
School of Chemical and Physical Sciences | Keele University, Keele, 
Staffordshire, UK ST5 5BG
https://www.keele.ac.uk/scps/ourpeople/physicsandastrophysics/julianamorbec/
https://jmmorbec.wordpress.com/
https://scholar.google.com/citations?user=t1limn0J=en

From: users  on behalf of Juliana 
Maria Abreu Da Silva Morbec 
Sent: 18 January 2024 09:59
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Efficient materials modelling on HPC with QUANTUM 
ESPRESSO, SIESTA and Yambo (Online)

Dear Oscar.

I am interested in some parts of workshop but due to some personal and 
professional commitments I will not be able to attend it fully. I was wondering 
if the material will be made available online so that I can watch it out of the 
workshop hours and if I will need to register to have access to them.

Thank you.
Regards,

Juliana
-
Dr Juliana Morbec
Lecturer in Physics | FHEA
PGR Lead School of Chemical and Physical Sciences | Year One Tutor (Physics and 
Astrophysics)
Research on Computational Materials Science
School of Chemical and Physical Sciences | Keele University, Keele, 
Staffordshire, UK ST5 5BG
https://www.keele.ac.uk/scps/ourpeople/physicsandastrophysics/julianamorbec/
https://jmmorbec.wordpress.com/
https://scholar.google.com/citations?user=t1limn0J=en

From: users  on behalf of Oscar 
Baseggio 
Sent: 17 January 2024 14:00
To: Quantum ESPRESSO users Forum 
Subject: [QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, 
SIESTA and Yambo (Online)

You don't often get email from obase...@sissa.it. Learn why this is 
important
Dear QE users,

We are pleased to announce an upcoming training event for users that live and 
work in the European Union or in country associated with Horizon 2020.



## Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo

Abstract: In recent years, computing technologies underlying materials 
modelling and electronic structure calculation have evolved rapidly. 
High-performance computing (HPC) is transitioning from petascale to exascale, 
while individual compute nodes are increasingly based on heterogeneous 
architectures that every year become more diversified due to different vendor 
choices. In this environment, electronic structure codes also have to evolve 
fast in order to adapt to new hardware facilities. Nowadays, state-of-the-art 
electronic structure codes based on modern density functional theory (DFT) 
methods allow treating realistic molecular systems with a very high accuracy.

This workshop will give a broad overview of important fundamental concepts for 
molecular and materials modelling on HPC, with a focus on three of the most 
modern codes for electronic structure calculations (QUANTUM ESPRESSO, SIESTA 
and Yambo). Participants will put their new knowledge to the test on the 
Leonardo EuroHPC JU supercomputer 
(https://leonardo-supercomputer.cineca.eu/hpc-system/) with theory sections and 
practical demonstrations and hands-on exercises.

Detailed information at ENCCS 
(https://enccs.se/events/2024-03-efficient-materials-modelling-on-hpc/) webpage.

Time: March 11-15, 9:00-13:00 (2024).

Link to the registration: 
https://events.prace-ri.eu/event/1551/registrations/1124/



best,
Oscar

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items. Keele University staff and students are required to 

Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

[Paolo Giannozzi]

There is a temporary problem on the web site

Paolo

On 1/18/24 10:42, Piotr Szkudlarek wrote:


Non si ricevono spesso messaggi di posta elettronica da 
p.szkudla...@cent.uw.edu.pl. Informazioni sul perché è importante 




Dear Community,
I want to ask you where I can find the QE 7.0 installation package. At 
the moment, when I am trying to download it, I see that the QE website 
has problems with the database. Is there any alternative way to get that 
package?

Greetings,
Piotr Szkudlarek

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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[QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?

[Piotr Szkudlarek]

Dear Community,
I want to ask you where I can find the QE 7.0 installation package. At the
moment, when I am trying to download it, I see that the QE website has
problems with the database. Is there any alternative way to get that
package?
Greetings,
Piotr Szkudlarek
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Broken kramers degeneracy in antiferromagnet

[Davide Ceresoli]

Dear Francesco,
I might be wrong, but could it be this case:
https://physics.aps.org/articles/v17/4
?

Best,
D.


On 1/16/24 21:47, Francesco Delodovici wrote:

Dear users,

I have a problem computing the electrons band structure of BiFeO3, 
antiferromagnet (no SOC), R3c space gorup,

with Hubbard corrections on Fe.
I define different starting_magnetizations for the two sublattices of spin 
centers, as described in the Input File Description.
When I compute the electronic bands I see that the degeneracy of the spin-up and 
spin-down states is lifted

only along certain directions.
Since the time-reversal symmetry is present but the inversion symmetry is broken 
I would expect the bands to respect

Kramers degeneracy:   E_up (k) = E_dn (-k) .
This is not what I find, as you can see from the picture attached.
The energy difference can be as large as 0.2 eV, so this is not numerical noise.

I tried different solutions, including using an explicit k-points mesh, use 
nosym=true, starting from different

initial magnetizations, but I always obtain the same odd behaviour.
I also tried FeO3, same procedure, with an automatically generated k-mesh, and 
the spin-polarized bands are degenerate as they should.
I paste below the input file of the self consistent calculation, I'm using 
version 7.0, with PAW pseudopotentials.


I appreciate any suggestion,
thank you!

Francesco Delodovici, CentraleSupelec, Universitè Paris-Saclay.


##

  
     calculation='scf'
     restart_mode='from_scratch',
     pseudo_dir = './pseudop/',
     outdir='./'
     prefix='BFO'
     tstress = .TRUE.
     tprnfor = .TRUE.
  /

     ibrav = 0, celldm(1)=10.660942,
     nat= 10, ntyp=4,
     ecutwfc =120.0, ecutrho=600.0
     occupations='smearing', smearing='gaussian', degauss=0.02
     nspin = 2,
     starting_magnetization(2) = -1
     starting_magnetization(3) = 1
     lda_plus_u=.true.
     lda_plus_u_kind = 0
     Hubbard_U(2) = 4.5
     Hubbard_U(3) = 4.5

  /
  
     conv_thr = 1.0e-9
  /

ATOMIC_SPECIES
  Bi 208.98 Bi.upf
  Fe1 55.85  Fe.upf
  Fe2 55.85  Fe.upf
  O  15.999 O.upf

CELL_PARAMETERS (alat= 10.66094200)
    0.496963620  -0.286922080   0.819002251
   -0.0   0.573844160   0.819002251
   -0.496963620  -0.286922080   0.819002251

ATOMIC_POSITIONS (crystal)
Bi   -0.0064211942   -0.0064211938   -0.0064211942
Bi    0.4935787307    0.4935787311    0.4935787307
Fe1   0.2189690501    0.2189690504    0.2189690501
Fe2   0.7189689110    0.7189689114    0.7189689110
O 0.3893335266    0.5347428617    0.9390758847
O 0.9390758845    0.3893335266    0.5347428617
O 0.5347428621    0.9390758842    0.3893335268
O 0.0347428643    0.8893334799    0.4390758846
O 0.8893334801    0.4390758843    0.0347428647
O 0.4390758848    0.0347428643    0.8893334799

K_POINTS (automatic)
6 6 6 0 0 0



--
+--+
  Davide Ceresoli
  CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
  c/o University of Milan, via Golgi 19, 20133 Milan, Italy
  Email: davide.ceres...@cnr.it
  Phone: +39-02-50314276, +39-347-1001570 (mobile)
  Skype: dceresoli
  Website: http://sites.google.com/site/dceresoli/
+--+
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