omponents are
not, but \psi(-G)=\psi^*(G) and only half of the plane waves are stored.
The orthonormality relation becomes
2Re\sum_G\psi^*_i(G)\psi_j(G)+\psi_i(G=O)\psi_j(G=0) = \delta_{ij}
where the sum runs over the computed G-space components (except G=0).
P.
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Paolo Giannozzi, Dip. Scienze Matematiche Infor
Please provide an example.
Paolo
Il mar 17 ago 2021, 10:49 王绍菲 ha scritto:
> Did some one know this problem in epw?
>
> when i calculate the elph, i confront with this questions
>
>
>Calculating kgmap
> Progress kgmap:
> kmaps:
2.992142102 23.888676106
>
> C0.481232086 3.261641254 23.902443593
>
> O 0.303341684 4.617992215 24.265783041
>
> C1.513628397 5.253724504 23.970352699
>
> H3.596662689 4.460196821
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arameters and/or atomic positions. In any
case, please open an issue on gitlab with all needed data (input and output
of ALL steps of the calculation) and a CLEAR description of what you did.
Paolo
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t for DFT-D terms
>
> For reference, my input file is
>
>
... useless (incomplete)
Paolo
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Phone +39-0432-558216, fax +39-0432-558222
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NaN NaN
> atom 40 type 1 force =NaN NaN NaN
> atom 41 type 1 force =NaN NaN NaN
> atom 42 type 1 force =NaN NaN NaN
>
On Tue, Aug 10, 2021 at 3:51 AM Ronald Cohen
wrote:
I attach old and new (in the tar file) runs.
>
sure you did, but the mailing list server did not like your tar file and
ate it.
Paolo
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sers
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f
a gfortran error, not of an ifort error. It's a problem of the software in
your computer, not of QE
Paolo
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Phone +39-0432-558216, fax +39
filepp(3) = '2_den_2d',
have different FFT grids. You may easily verify this by looking at the
first few lines of those files
Paolo
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Phone +39-0432-558216, fax +39
re.eu)
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Phone +39-0432-558216, fax +39-0432-558222
idea of what convertion should I use?
> Thanks for your time
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ibia...@foxmail.com
> , jibiao...@hotmail.com *
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.tar.gz
> I put the file in /external/devxlib/, renamed it to devxlib.tar.gz and
> tried to recompile
>
unpack file devxlib.tar.gz in /external, so that it produces a
subdirectory /external/devxlib/:
"make" will detect the presence of the package and will not try to download
w.max-centre.eu)
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Univ. Udine, via dell
FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.bou...@univ-amu.fr
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> Le 26 juil. 2021 à 10:30, Paolo Giannozzi a
>> écrit :
>>
>> It works for me
>>
>> PG
&g
IIT Madras
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x-centre.eu)
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Pho
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The new version 6.8 of Quantum ESPRESSO is available for download
Paolo
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum
t version
>
> /opt/intel/compilers_and_libraries_2020.3.275/linux/bin/intel64/ifort
>
I have the same, and it works. As long as it is properly installed, all
needed variables are correctly defined, etc.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze
y_v0'
>>
>> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(functionals.o):(.eh_frame+0x11):
>> undefined reference to `__gxx_personality_v0'
>>
>> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(hybrids.o):(.eh_frame+0x11):
>> undefined reference to `__gxx_personality_v0'
>>
>> /gpfs/opt/libs/libxc-5.1.5-intel/lib/libxc.a(ve
rare earths there are PPs with f electrons in the valence and PPs with
f electrons in the core, depending upon what you want to do. The one you
mention here has f electrons in the core.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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-sdk-release-notes/index.html). Use 11.3.
Paolo
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by
lled for the local
> cluster. Is this true? Can users take advantage of their local CUDA-aware
> MPI libraries?
>
> Jon
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-0.30989382
> q= 0.5000 0. -0.30989382
>
> q-space grid ok, #points = 32
>
> fft-check success (sum of imaginary terms < 10^-12)
>
>Preparing gamma for a2F
>
>
>
>
> %
es, running on too many processors"
Paolo
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by M
.743751057 3.859547826 18.463502302
> C4.276753343 2.551549283 18.263546789
> C3.184794887 6.600776051 15.184075823
> C5.864824360 3.310102330 16.707557729
> C1.258554039 5.685565575 17.060985670
> C 5.264628391 5.536370139 15.023199857
> C2.957443376 4.644086497
havior is reproducible
> with my setup.
>
> Kind regards
> Lenz
>
>
>
> Am Mi., 23. Juni 2021 um 14:02 Uhr schrieb Paolo Giannozzi <
> p.gianno...@gmail.com>:
>
>> On Wed, Jun 23, 2021 at 1:31 PM Lenz Fiedler
>> wrote:
>>
>> (and the incr
>
> PhD Student (HZDR / CASUS)
>
>
> Am Sa., 19. Juni 2021 um 09:25 Uhr schrieb Paolo Giannozzi <
> p.gianno...@gmail.com>:
>
>> I tried your Fe job on a 36-core machine (with Gamma point to save time
>> and memory) and found no evidence of memory leaks after mo
>
> Thanks.
>
> YP
>
> HTU
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; users mailing list users@lists.quantum-espresso.org
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_
Haoran Wang
> Utah State University
>
>
> **
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Paolo Giannozzi,
t; Department of Physics,
> University of Nebraska-Lincoln
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--
-nb
> 144 -ntg 2 for 288 cores?
>
You should not use option -nb except in some rather special cases.
Paolo
PhD Student (HZDR / CASUS)
>
> Am Mi., 16. Juni 2021 um 07:33 Uhr schrieb Paolo Giannozzi <
> p.gianno...@gmail.com>:
>
>> Hard to say without knowing exac
ple'
> nq1= 4
> nq2= 4
> nq3= 2
>
> /
>
> output
>
> Error in routine read_namelists (1):
>
> bad line in namelist : "/" (error could be in the previous line)
>
>
> Thank You.
>
> Satyasiban Dash
> Research Scholar
> Dept. of Ph
r. Banhi Chatterjee
> Post-doctoral researcher
> Jozef stefan Institute, Ljubljana, Slovenia
> e-mail: banhi.chatter...@ijs.si
> banhi...@gmail.com
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--
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Univ. Udine, via delle Scienze 206, 33100 Udine,
rue.
>
Paolo
--
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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neb steps for
> values higher than 999.
>
> Best regards,
> Mauro.
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gt;
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> <https://mailtrack.io?utm_source=gmail_medium=signature_campaign=signaturevirality5;>
> Sender
> notified by
> Mailtrack
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> 05/31/21,
> 02:33:05
nfortunately. That error sometimes is real and
reproducible, (S matrix is _really not_ positive definite), sometimes is
due to numerical noise and is erratic.
Paolo
From,
> John Stoppelman
>
> On 06/08/2021 9:32 AM Paolo Giannozzi wrote:
>
>
> If the structure is correct and ps
ve attached
> my input file.
> Thank you for any potential help.
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.max-centre.eu)
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0
i0.67169906700.31823620290.6716990670
>>> Ti0.67169906700.67169906700.6716990670
>>> Ti0.3334300.3334300.333430
>>> Li0.3334300.3334300.6458
gt; Li0.66530745620.00414000820.0044649389
> Li 0.00730385660.00925468680.6496021276
> Li0.66353601450.00859209820.6662860686
> Li0.64896108830.66680266300.0048670464
> Li -0.0
rs/MYNAME/Qe/qe-6.7':
> configure: error: Fortran compiler cannot create executables
> See `config.log' for more details
>
> I have installed
> gcc
> Open-mpi
>
> I would like to know how to fix this.
>
> I spent two weeks on this.
>
> But every time I am not able to co
fter/
>
> E-mailing Uppsala University means that we will process your personal
> data. For more information on how this is performed, please read here:
> http://www.uu.se/en/about-uu/data-protection-policy
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> Quantum ESPRESSO is
On Mon, May 3, 2021 at 1:52 PM Lu wrote:
May I what this error is about?
>
in addition to the verb, you have forgotten to take notice of what is
written here:
https://www.quantum-espresso.org/forum
in particular the last point
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informati
ectrostatic potential)?
> Thank you very much.
>
> Dr. Hanghui Chen
> Department of Physics
> NYU Shanghai and New York University
>
> ___
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> users mailing list users@li
h/./...save/wfc81 for reading
>
> Is that a bug?
>
it's a known problem: https://gitlab.com/QEF/q-e/-/issues/95
PS When replying please instruct on how I should reply back on a specific
> topic.
>
???
Paolo
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Univ.
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> --
>
> Thank you and Best Regards;
>
> Yours;
> *Kar
fixed
Paolo
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users mailin
users mailing list users@lists.quantum-espresso.org
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Phone +39-0432-558216, fax +39-0432-558222
_
ttps://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> ___
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On Fri, Apr 23, 2021 at 5:29 AM Raj wrote:
> I took BLAS SCALAPACK LAPACK and FFT LIBS directory link from intel
> advisor website.
>
why? take what "configure" says
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Univ. Udine, via delle Scienze 206,
--
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It is reproducible and can be traced back to an old and known problem,
described here:
https://gitlab.com/QEF/q-e/-/issues/95
Paolo
On Tue, Apr 13, 2021 at 8:59 AM Paolo Giannozzi
wrote:
> On Mon, Apr 12, 2021 at 3:52 PM sara bagheri
> wrote
>
> Can anyone tell me what
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> users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
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> users maili
ks
>
> Ian Shuttleworth
> (Nottingham Trent University)
>
> ___
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-
ve. Hard to say more without an output and a
traceback that traces back instead of obsessively repeating "unknown"
Paolo
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-55
3/REDIST/math_libs/11.2/lib64/
> but it seems that configure does not look through all the directories
> in LD_LIBRARY_PATH.
>
> Is that possible?
>
> Thanks in any case, I’ll let you know if I manage to solve those issues.
>
> Giovanni
>
> On 15 Apr 2021, at 22:22, Paolo G
.tgz).
>
> Where can I find the all needed environment variables?
>
> Thanks,
>
> Giovanni
>
> On 15 Apr 2021, at 14:44, Paolo Giannozzi wrote:
>
> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
> I’m trying to co
ment version compiles and works.
Paolo
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On Mon, Apr 12, 2021 at 3:52 PM sara bagheri
wrote
Can anyone tell me what the problem is?
>
no, nobody can tell anything without trying first to reproduce the error
(provided it is reproducible)
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via de
On Mon, Apr 12, 2021 at 1:33 PM Jakob Kraus <
jakob.kr...@physik.tu-freiberg.de> wrote:
Error in routine davcio (30):
> error writing file "./_ph0/alumina.ebar1"
>
can't reproduce your problem. Verify that you have writing permissions and
enough disk space.
Pao
>> Pd7.02475231800.81114852804.58854899900
>> 0 0
>> Pd4.21485139105.67803969804.58854899900
>> 0 0
>> Pd1.40495046402.43344558500.000
>> 0 0
>> Pd
99900
>> 0 0
>> Pd1.40495046402.43344558500.000
>> 0 0
>> Pd -1.40495046404.05574264202.29427450000
>> 0 0
>> Pd4.21485139104.0557426420
ks
> Alberto
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r may contain viruses. The recipient must verify the integrity of
> this e-mail message.
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you for your time and help on this matter.
> ___
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ed by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ___
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> users mailing list users@
s:
Stefano Baroni (SISSA)
Ralph Gebauer (ICTP)
Anton Kokalj (Jožef Stefan Institute)
Wei Ren (Shanghai University)
Alessandro Stroppa (CNR-Spin)
Local Organizer:
Ivan Girotto (ICTP)
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Univ. Udine, via delle Scienze 206, 33100 Udine, I
>
>> *Thanks and Regards,*
>>
>> *অর্ক প্রভ সরকার*
>> *Arka Prava Sarkar*
>> *Junior Research Fellow, *
>> *Centre for Computational and Data Sciences (CCDS)*
>> *Indian Institute of Technology, Kharagpur*
>> *West Bengal-721302*
>> *email1 :
nput files
> make[1]: *** [laxlib.fh] Error 1
> make: *** [libla] Error 1
>
>
>
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specify the lattice parameters and atomic positions with the proper
symmetry you are less likely to run into trouble with symmetry in poorly
defined crystal structures.
Paolo
[*] but allow me to declare that the setting celldm(1)=1.889726 to convert
from A to a.u. is abominable
--
Paolo Giann
ergy derivatives, but in order to reach such goal, additional
calculations - and not simple ones - are needed
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax
+32(0)492182073
>
> willem.offerm...@vito.be
>
>
>
> ___
> 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
sfrac. trans.
>
> isym = 1 identity
>
> cryst. s( 1) = ( 1 0 0 )
> ( 0 1 0 )
> ( 0 0 1 )
>
is what I would expect/hope for as well. I will try this and if I
> cannot reproduce it there might be something wrong with my installation.
>
> Kind regards
> Lenz
>
>
> Am So., 21. März 2021 um 16:31 Uhr schrieb Paolo Giannozzi <
> p.gianno...@gmail.com>:
>
>
dules/libqemod.a(embedding_electrostatic.o)
>
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by MaX
), but not for the triclinic lattice (60 60 48: two vectors have the
same length, different from the third).
Paolo
On Mon, Mar 22, 2021 at 9:35 AM Paolo Giannozzi
wrote:
> Very strange. I have opened an item in the "Issues" section:
>https://gitlab.com/QEF/q-e/-/issues/301
> Paolo
date: Mar. 2021
> Expected to be a graduate student at HU from Apr. 2021
> takahiro_ch...@eis.hokudai.ac.jp
> -
>
> 2021年3月19日(金) 6:14 Paolo Giannozzi :
> >
> > On Thu, Mar 18, 2021 at 6:59 PM Paolo Giannozzi
> wrote:
> >
> >> The "wfcdir"&q
%
>
>
> Is there any way to easily fix this? should I have to manually specify
> nr1, nr2, nr3?
>
> Any help is appreciated.
>
> Best regards,
> Carlos Reis.
>
>
>
> ___
wrong usage but simply to computational load
> of the problem?
>
> Kind regards
> Lenz Fiedler
>
> PhD Student (HZDR / CASUS)
>
>
> Am Di., 16. März 2021 um 16:36 Uhr schrieb Paolo Giannozzi <
> p.gianno...@gmail.com>:
>
>> Your supercell is small
--=
>JOB DONE.
>
> =--=
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
> 0
>
> *Is this a signal error message from processors? *
>
no: 0 is the exit status
> 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,
Notice to subscribers using a @qq.com email: your messages are not
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Paolo
--
Paolo Giannozzi
X (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@list
racted from any post-processing tool; the code that
writes the old format can be recovered from the repository. I think however
it would be smarter to adapt KGEC to read the new format.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 331
On Thu, Mar 18, 2021 at 6:59 PM Paolo Giannozzi
wrote:
The "wfcdir"" option is no longer implemented, if I remember correctly.
>
I didn't remember correctly: it is still implemented. As I mentioned
earlier, though, it is expected to work only for a subset of all
peculiar
case of a parallel machine with no parallel file system. Unfortunately the
documentation was not updated to reflect its demise.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone
if a lower number of
> CPUs helps, but that was slower, as expected.)
>
> Kind regards
> Lenz
>
> PhD Student (HZDR / CASUS)
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.qu
your input file
Paolo
> Regards
>
>
> --
> *From:* users on behalf of
> Paolo Giannozzi
> *Sent:* Monday, March 15, 2021 1:28 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] nscf crashing
>
> Something similar was
Ah, it's visible in the picture: 6.4. What happens with newer versions?
Paolo
On Mon, Mar 15, 2021 at 4:29 PM Paolo Giannozzi
wrote:
> QE version?
>
> P.
>
> On Sun, Mar 14, 2021 at 8:48 PM Oskar Cheong
> wrote:
>
>> Hello QE Team,
>> thank you for this nice
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