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Today's Topics:
1. Error compiling QE 7.3 (Federico Verdicchio)
2. Re: Error compiling QE 7.3 (Paolo Giannozzi)
3. Re: Error compiling QE 7.3 (Federico Verdicchio)
4. under estimate the bandgap in Quantum espresso
(PRASAD SANKALPA WANNINAYAKA)
5. Re: [Probelm] Error in routine natomwfc_per_atom (1): m_start
> m_end (Paolo Giannozzi)
6. Changing q2r.x and loto_2d default values in Thermo_pw.x
(Sitangshu Bhattacharya)
7. Si.scf ([email protected])
8. Fwd: under estimate the bandgap in Quantum espresso
(PRASAD SANKALPA WANNINAYAKA)
9. Re: Si.scf (Laurent Pizzagalli)
10. Re: Fwd: under estimate the bandgap in Quantum espresso
(Giovanni Cantele)
----------------------------------------------------------------------
Message: 1
Date: Thu, 15 Feb 2024 12:27:21 +0100
From: Federico Verdicchio <[email protected]>
To: [email protected]
Subject: [QE-users] Error compiling QE 7.3
Message-ID:
<cae_mnkodd-+jmsmaevhc5seysz6a5h9192_9pszop5ocqhn...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear All,
I'm pretty new to QE and Unix environment in general.
Wanting to explore QE I downloaded the source code from their site. The
configuration was successful but when trying to compile the program
with
make I get this error:
*Initialised empty Git repository in /home/qe/external/lapack/.git/
usage:
git remote add [<options>] <name> <url> -f, --fetch fetch the remote
branches --tags import all tags and associated objects when fetching or
do
not fetch any tag at all (--no-tags) -t, --track <branch> branch(es) to
track -m, --master <branch> master branch --mirror[=(push|fetch)] set
up
remote as a mirror to push to or fetch from *
*fatal: 'origin' does not appear to be a git repository *
*fatal: Could not read from remote repository. **Please make sure you
have
the correct access rights and the repository exists. *
*fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD'
cannot be
created from it *
*make[1]: *** [extlibs_makefile:23: liblapack] Error 128 make[1]:
Leaving
directory '/home/qe/install' make: *** [Makefile:228: liblapack] Error
2*
I tried on a windows machine using minGW/msys2, with a VM, and on a
Linux
machine running Ubuntu.
Does anyone know How to solve this? Thank you so much!
With regards,
Federico
--
*Federico Verdicchio *
*Ph.D. in Chemical Sciences*
*School of Science and Technology - Chemistry Division*
*Via S. Agostino, 1*
*62032 Camerino (MC)*
*Italy*
*Phone: +39 334 2758061*
--
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------------------------------
Message: 2
Date: Thu, 15 Feb 2024 12:54:55 +0100
From: Paolo Giannozzi <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>,
Federico Verdicchio <[email protected]>
Subject: Re: [QE-users] Error compiling QE 7.3
Message-ID: <[email protected]>
Content-Type: text/plain; charset=UTF-8; format=flowed
If you type "git --version" what do you get?
Paolo
On 2/15/24 12:27, Federico Verdicchio wrote:
Non si ricevono spesso messaggi di posta elettronica da
[email protected]. Informazioni sul perch? ? importante
<https://aka.ms/LearnAboutSenderIdentification>
Dear All,
I'm pretty new to QE and Unix environment in general.
Wanting to explore QE I downloaded the source code from their site.
The
configuration was successful?but when trying to compile the program
with
make I get this error:
/Initialised empty Git repository in
/home/qe/external/lapack/.git/?usage: git remote add [<options>]
<name>
<url>?-f, --fetch fetch the remote branches?--tags import all tags and
associated objects when fetching?or do not fetch any tag at all
(--no-tags)?-t, --track <branch> branch(es) to track?-m, --master
<branch>?master branch?--mirror[=(push|fetch)]?set up remote as a
mirror
to push to or fetch from /
/fatal: 'origin' does not appear to be a git repository
//fatal: Could not read from remote repository.
//Please make sure you have the correct access rights?and the
repository
exists. /
/fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD'
cannot
be created from it
//make[1]: *** [extlibs_makefile:23: liblapack] Error 128
make[1]: Leaving directory '/home/qe/install'?make: *** [Makefile:228:
liblapack] Error 2/
I tried on a windows machine using minGW/msys2, with a VM, and on a
Linux machine running Ubuntu.
Does anyone know How to solve this? Thank you so much!
With regards,
Federico
--
/Federico Verdicchio /
/Ph.D. in Chemical Sciences/
/School of Science and Technology - Chemistry Division/
/Via S. Agostino, 1/
/62032 Camerino (MC)/
/Italy/
/Phone: +39 334 2758061/
/
/
/
/
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dipartimento Scienze Matematiche Informatiche e
Fisiche
Univ. Udine, Via delle Scienze 208, 33100 Udine, Italy, tel.
0432-558216
Web: https://physicslab.uniud.it/persone/paolo-giannozzi
------------------------------
Message: 3
Date: Thu, 15 Feb 2024 15:29:29 +0100
From: Federico Verdicchio <[email protected]>
To: Paolo Giannozzi <[email protected]>
Cc: Quantum ESPRESSO users Forum <[email protected]>
Subject: Re: [QE-users] Error compiling QE 7.3
Message-ID:
<CAE_mnKOsqJ=sq+zdi2r6oa22tchuhmxnov6ukbim4z3a98z...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
The output of "git --version" is:
git version 2.34.1
Il giorno gio 15 feb 2024 alle ore 12:55 Paolo Giannozzi <
[email protected]> ha scritto:
If you type "git --version" what do you get?
Paolo
On 2/15/24 12:27, Federico Verdicchio wrote:
>
> Non si ricevono spesso messaggi di posta elettronica da
> [email protected]. Informazioni sul perch? ? importante
> <https://aka.ms/LearnAboutSenderIdentification>
>
>
> Dear All,
> I'm pretty new to QE and Unix environment in general.
> Wanting to explore QE I downloaded the source code from their site. The
> configuration was successful but when trying to compile the program with
> make I get this error:
> /Initialised empty Git repository in
> /home/qe/external/lapack/.git/ usage: git remote add [<options>] <name>
> <url> -f, --fetch fetch the remote branches --tags import all tags and
> associated objects when fetching or do not fetch any tag at all
> (--no-tags) -t, --track <branch> branch(es) to track -m, --master
> <branch> master branch --mirror[=(push|fetch)] set up remote as a mirror
> to push to or fetch from /
> /fatal: 'origin' does not appear to be a git repository
> //fatal: Could not read from remote repository.
> //Please make sure you have the correct access rights and the repository
> exists. /
> /fatal: 'FETCH_HEAD' is not a commit and a branch 'recorded_HEAD' cannot
> be created from it
> //make[1]: *** [extlibs_makefile:23: liblapack] Error 128
> make[1]: Leaving directory '/home/qe/install' make: *** [Makefile:228:
> liblapack] Error 2/
> I tried on a windows machine using minGW/msys2, with a VM, and on a
> Linux machine running Ubuntu.
> Does anyone know How to solve this? Thank you so much!
>
> With regards,
> Federico
>
> --
> /Federico Verdicchio /
> /Ph.D. in Chemical Sciences/
> /School of Science and Technology - Chemistry Division/
> /Via S. Agostino, 1/
> /62032 Camerino (MC)/
> /Italy/
> /Phone: +39 334 2758061/
> /
> /
> /
> /
>
>
>
> _______________________________________________
> 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 [email protected]
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dipartimento Scienze Matematiche Informatiche e
Fisiche
Univ. Udine, Via delle Scienze 208, 33100 Udine, Italy, tel.
0432-558216
Web: https://physicslab.uniud.it/persone/paolo-giannozzi
--
*Federico Verdicchio *
*Ph.D. in Chemical Sciences*
*School of Science and Technology - Chemistry Division*
*Via S. Agostino, 1*
*62032 Camerino (MC)*
*Italy*
*Phone: +39 334 2758061*
--
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Message: 4
Date: Thu, 15 Feb 2024 20:06:56 +0530
From: PRASAD SANKALPA WANNINAYAKA <[email protected]>
To: [email protected]
Subject: [QE-users] under estimate the bandgap in Quantum espresso
Message-ID:
<CAM8UYSjt4iFspFaSMtGxpEtLxnyy6H97dO4NA=k9x6qgQ=j...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
I am studying the electronic properties of FeTiO3 using QE when
calculating
the band structure using 'bands.x' calculation. I obtained the bandgap
as
0.01eV but according to references that value is 2.54 eV. i need to
know
why this is happening.
--
The information of this email is
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Message: 5
Date: Thu, 15 Feb 2024 19:42:54 +0100
From: Paolo Giannozzi <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>,
??? <[email protected]>
Subject: Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom
(1): m_start > m_end
Message-ID: <[email protected]>
Content-Type: text/plain; charset=UTF-8; format=flowed
Your Ti and O pseudopotential files do not contain atomic
wavefunctions.
When using Hubbard U with the "ortho-atomic" option, atomic
wavefunctions are required, also on atoms without a Hubbard U term, I
think. With "atomic" option, it should work.
Paolo
On 14/02/2024 07:22, ??? wrote:
Non si ricevono spesso messaggi di posta elettronica da
[email protected]. Informazioni sul perch? ? importante
<https://aka.ms/LearnAboutSenderIdentification>
Hello all~
I'm now calculating the "vc-relax" of EuTiO3 material using Scalar
relativistic pseudopotentials. This material is antiferromanetic since
Eu atoms consist of up & down magnetization uniformly.
Recently, the problem occured while calculating "vc-relax" . The error
message is as follows:
--------------------------------------------------------------------
Error in routine natomwfc_per_atom (1):
m_start > m_end
--------------------------------------------------------------------
I don't know how to solve this problem. Although I searched the
internet
to solve this problem, I couldn't find appropriate solution.
Please help me.
Thank you.
P.S? ? ?I attach Input file("scf.in") & Output one("stdout.txt").
Yongsik Lym
Gwangju Institute Science & Technology.
------------------------------------------------------------------------
*?? ??:* ???
*?? ??:* 2024? 2? 14? ??? ?? 3:17
*?? ??:* [email protected]
<[email protected]>
*??:* [Probelm] Error in routine natomwfc_per_atom (1): m_start >
m_end
Hello all~
I'm now calculating the "vc-relax" of EuTiO3 material using Scalar
relativistic pseudopotentials. This material is antiferromanetic since
Eu atoms consist of up & down magnetization uniformly.
Recently, the problem occured while calculating "vc-relax" . The error
message is as follows:
--------------------------------------------------------------------
Error in routine natomwfc_per_atom (1):
m_start > m_end
--------------------------------------------------------------------
I don't know how to solve this problem. Although I searched the
internet
to solve this problem, I couldn't find appropriate solution.
Please help me.
Thank you.
Yongsik Lym
Gwangju Institute Science & Technology.
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
------------------------------
Message: 6
Date: Fri, 16 Feb 2024 13:17:03 +0530
From: Sitangshu Bhattacharya <[email protected]>
To: Quantum Espresso users Forum <[email protected]>
Subject: [QE-users] Changing q2r.x and loto_2d default values in
Thermo_pw.x
Message-ID:
<CAP4UGx4o=k+3fmr83mecum_cwxpeevaxmau9zpwsqp+na1l...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Thermo_pw/Phonon users,
I am working with Thermo_pw version 1.5 compatible to QE 6.7 Max. Can
anyone let me know how can I manually set:
zasr='crystal',
loto_2d=.true.,
while doing a 'mur_lc_t' calculation using thermo_pw.x. It appears to
me
that the default value of q2r.x for thermo_pw is 'simple'. The
manual/tutorial files of thermo_pw do not say how to change the default
values like the above ones.
With regards,
**********************************************
Sitangshu Bhattacharya (??????? ??????????), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Message: 7
Date: Fri, 16 Feb 2024 17:35:13 +0800 (GMT+08:00)
From: [email protected]
To: [email protected]
Subject: [QE-users] Si.scf
Message-ID:
<[email protected]>
Content-Type: text/plain; charset="utf-8"
Dear all
I am new to QE, I have just tried to test my first calculation file by
using QE6.6. However, the program broke down, I don't what happened,
could you please help me?
my input file is
&CONTROL
calculation='scf',
restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
&SYSTEM
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=60.0,
ecutrho=720.0,
/
&ELECTRONS
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS(alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 1 1 1
and the pseudopotential I choose is Si.pbe-n-rrkjus_psl.1.0.0.UPF
the final result is
Error in routine init_pos (1):
atomic position info missing
and more information is in the following file.
Could you please help me?
Thank you very much
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------------------------------
Message: 8
Date: Fri, 16 Feb 2024 15:10:52 +0530
From: PRASAD SANKALPA WANNINAYAKA <[email protected]>
To: [email protected]
Subject: [QE-users] Fwd: under estimate the bandgap in Quantum
espresso
Message-ID:
<cam8uysjkqtobktzpe02oef4sbpi6b7gcpum9udkezaq7vnz...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear QE users,
I am studying the electronic properties of FeTiO3 using QE when
calculating
the band structure using 'bands.x' calculation. I obtained the bandgap
as
0.01eV but according to references that value is 2.54 eV. i need to
know
why this is happening.
Thank you
Best regards
Prasad Sankalpa
Physics Undergraduate
--
The information of this email is
confidential. If you have received it by
error, please inform us by email and
then delete the message. It is illegal
to disclose the contents of this message
to anyone. The integrity or
security of this email cannot be guaranteed over
the Internet.? Therefore,
the
sender/university will not be responsible for any damage caused by this
email.
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------------------------------
Message: 9
Date: Fri, 16 Feb 2024 10:51:56 +0100
From: Laurent Pizzagalli <[email protected]>
To: [email protected]
Subject: Re: [QE-users] Si.scf
Message-ID: <[email protected]>
Content-Type: text/plain; charset=UTF-8; format=flowed
Dear ???
I believe you should write "ATOMIC_POSITIONS alat"? instead of
"ATOMIC_POSITIONS(alat)"
HTH,
L.
On 16/02/2024 10:35, wangzongyi via users wrote:
Dear all
I am new to QE, I have just tried to test my first calculation file by
using QE6.6. However, the program broke down, I don't what happened,
could you please help me?
my input file is
&CONTROL
calculation='scf',
restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
&SYSTEM
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=60.0,
ecutrho=720.0,
/
&ELECTRONS
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS(alat)
Si? 0.00? 0.00? 0.00
Si? 0.25? 0.25? 0.25
K_POINTS automatic
4 4 4 1 1 1
and the pseudopotential I choose is Si.pbe-n-rrkjus_psl.1.0.0.UPF
the final result is
? Error in routine init_pos (1):
? ? ?atomic position info missing
and more information is in the following file.
Could you please help me?
Thank you very much
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
--
,,, __,
/'^'\ |__|
( o o ) |
--------------------------------------------------oOOO--(_)--OO|o------
<[email protected]>
http://laurent.pizzagalli.free.fr/ Tel +33 549 49 74 99
------------------------------------------ Fax +33 549 49 66 92
Institut P'
Departement de Physique et de M?canique des Mat?riaux
CNRS UPR 3346
Universit? de Poitiers
SP2MI
TSA 41123 .oooO
86073 Poitiers Cedex 9, FRANCE ( ) Oooo.
----------------------------------------------------\ (----( )-------
\_) ) /
(_/
------------------------------
Message: 10
Date: Fri, 16 Feb 2024 11:35:48 +0100
From: Giovanni Cantele <[email protected]>
To: Quantum ESPRESSO users Forum <[email protected]>
Subject: Re: [QE-users] Fwd: under estimate the bandgap in Quantum
espresso
Message-ID:
<CAG=ko1eqkyko-6lb2c-e0syz1yyfm6_ehl4-zvnv2agl02h...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear
Prasad, there are not sufficient data to understand what's happening.
1) DFT systematically underestimates band gaps, to what extent depends
on
the material. If this is the case there is nothing to do unless moving
to
other approximations that at least partially solve this problem
(DFT+U,hybrid functionals,GW,....)
2) do the references you mention concern theoretical estimations within
DFT
or experimental data? While when comparing with experiments you
might experient the limit of the previous point, whereas if you find
other
calculations, within the same level of approximation, you should find
at
least
similar (if not equal) results
3) in the case you have reference calculations to compare with and
there is
no agreement, check your input geometry and unit cell (to understand if
they
are wrong) as well as the convergence parameters (Brillouin zone
sampling,
wave function cutoff, charge density cutoff if it applies, ....)
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: [email protected] <[email protected]>
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
Il giorno ven 16 feb 2024 alle ore 10:40 PRASAD SANKALPA WANNINAYAKA <
[email protected]> ha scritto:
Dear QE users,
I am studying the electronic properties of FeTiO3 using QE when
calculating the band structure using 'bands.x' calculation. I obtained
the
bandgap as 0.01eV but according to references that value is 2.54 eV. i
need
to know why this is happening.
Thank you
Best regards
Prasad Sankalpa
Physics Undergraduate
------------------------------
The information of this email is confidential. If you have received it
by
error, please inform us by email and then delete the message. It is
illegal
to disclose the contents of this message to anyone. The integrity or
security of this email cannot be guaranteed over the Internet.
Therefore,
the sender/university will not be responsible for any damage caused by
this
email.
SINHALA <https://cmb.ac.lk/email-policy/sinhala#disclaimer> | TAMIL
<https://cmb.ac.lk/email-policy/tamil#disclaimer>
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
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Subject: Digest Footer
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
------------------------------
End of users Digest, Vol 199, Issue 14
**************************************
