(www.max-centre.eu)
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Phone +39-0432-558216, fax +39-0432-5582
> >> make[2]: *** [libsrc] Error 2
> >>
> >> make[1]: *** [libcuda_devxlib] Error 2
> >>
> >> make: *** [libcuda] Error 2
> >>
> >>
> >> If you have any advice on this please let me know, I really appreciate it.
> >>
> >>
> >> Thanks in advance.
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
>
>
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Phone +39-0432-558216, fax +39-0432-558222
___
or the replay. I verified and in QE 7.0 the error is printed
> correctly and the calculation stops. This is not the case for the 6.4.1
> version (just a warning for the other users).
>
> Best regards,
>
> Lorenzo
>
> - Mail original -
> De: "Paolo Giannozzi&quo
ESSO is supported by MaX (www.max-centre.eu)
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gt;nq1 = 1, nq2 = 1, nq3 = 1
> /
>
> I would like to kindly request your assistance.
>
>
> Best regards,
> MSc William Pancho
> Deparment of Materials Science
> Bauman State University of Moscow, Russia, 105005
> +7 9776217432
> __
or quick and dirty tests, but I think 1e-8 is typically
sufficient for total energies and structural properties
Paolo
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org
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Phone +39-0432-558216, fax +39-0432-558222
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Phone +39-0432-558216, fax +39-0432-558222
_
tunate cases may lead to failure of iterative diagonalization
Paolo
Aritri Roy
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Paolo Giannozzi, Dip. Scienze Matematiche Informati
ent/uploads/upf_files/
> export TESTCODE_DIR=${ESPRESSO_ROOT}/test-suite/testcode
>
>
> USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite
> $ make pseudo
> Download of O.pz-rrkjus.UPF FAILED, do it manually -- Testing aborted!
> make: *** [Makefile:35: pseudo] Error 2
; $ cd pseudo/
> $ ./clean_ps
> $ cd ../
> in file "environment_variables" change "http" to "https" in the line
> defining variable NETWORK_PSEUDO
> $ cd test-suite/
> Do the same as above in file "ENVIRONMENT"
>
> --
> Paolo Giannozzi, Di
"environment_variables" change "http" to "https" in the line
defining variable NETWORK_PSEUDO
$ cd test-suite/
Do the same as above in file "ENVIRONMENT"
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Univ. Udine, via delle Scienze 206, 33100 Udi
t; Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Univ. Udine, via delle Scienze 206, 3310
at
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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users mailing l
On Thu, Feb 3, 2022 at 10:44 AM wrote:
A direction for q was not specified:TO-LO splitting will be absent
>
This explains the "discrepancy"
Paol
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
P
on a coffee machine there is something strange either in
your compilation or in your system settings. Hard to say more without more
information (and even with)
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39
are at least a few of the 1299 occurrences that have
some effect. This is for the development version but it seems to me
unlikely that all of them have appeared in the last two months
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206,
On Wed, Jan 19, 2022 at 6:08 PM Carlo Nervi wrote:
Anybody know whether it is a my compiler mistake or the new version of QE
> (7.0?) overrides this limitation?
>
2*no, but it's coming soon in the development version.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e F
; Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Uni
adrul Iman Abidin
>
> MSc (Phy)
>
> National Taiwan University
> ___
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udi
you
>>
>> Yours Sincerely,
>>
>> Deepti Rajpoot
>>
>> Research Scholar
>>
>> Indian Institute of Science Education and Research Bhopal
>>
>> Bhopal, Madhya Pradesh,
>>
>> India
>>
>> ᐧ
>>
> _
ely,
>
> Deepti Rajpoot
>
> Research Scholar
>
> Indian Institute of Science Education and Research Bhopal
>
> Bhopal, Madhya Pradesh,
>
> India
> ᐧ
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
f the k-point mesh you selected does not
> cover the k-point, then the VBM peak will not contribute to your DOS
>
> plot.
>
>
>
>
>
> 敬具 西館
>
> best regards
>
>
>
> nisid...@iwate-u.ac.jp
>
> kazume.nishid...@gmail.com
> ___
> Qua
eu)
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_
configure:2631: error: Fortran compiler cannot create executables
>
type "ifort some-fortran-file.f" from the command line. If you get the same
error, there is something wrong with your compiler or linker or environment
variables
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Inf
Paolo
________
> From: users on behalf of Paolo
> Giannozzi
> Sent: Thursday, December 23, 2021 10:25:42 AM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] QE automatically converge centered cell to
> primitive ?
>
> I am not sure I und
e the newest QE7.0 and QE6.8 with intel
> parallel studio 2018, both work.
>
> It is very appreciated that you can give me some suggestions.
>
>
>
> Thanks！
>
> Best regards,
>
> LIANG Xiongyi
>
> Postdoctoral Fellow
>
> Hong Kong Quantum AI Lab
>
>
Dear users and developers, the new version of Quantum ESPRESSO is available
for download.
Best wishes of good calculations, a merry Christmas and a happy new year
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
... and if you DO NOT supply the structure and atomic positions via the
space group and Wyckoff positions, QE generates the structure you
specified, not necessarily the one you wanted or expected :-)
Paolo
On Thu, Dec 23, 2021 at 10:25 AM Paolo Giannozzi
wrote:
> I am not sure I underst
gt;
>
>
> ___
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Paolo Giannozzi, Dip. Scienze Matematiche
tatus
>>>> make[1]: *** [virtual_v2.x] Error 1
>>>> make: *** [libupf] Error 1
>>>> There's no update from the thread until now. I don't know how to move
>>>> forward. I hope you could help with this. Thank you.
>>>> Regards,
>>>> Vi
ed to do anything.
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 (www.max-centre.eu)
iejay Ordillo
> Graduate Student
> University of the Philippines Diliman
> ___
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Phone +39-0432-558216, fax +39-0432-558222
___
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udin
n, Dec 13, 2021 at 12:39 AM Paolo Giannozzi
> wrote:
>
>> The simplest way is to adapt one of the many post-processing codes that
>> read the data directory of QE and do something else. In the
>> soon-to-be-released 7.0 version, there is a new file "PP/src/pw2gt.f90
> 4 4 4 0 0 0
>
> ATOMIC_POSITIONS alat
> Ce 0.0 0.0 0.0
> O 0.25 0.25 0.25
> O 0.75 0.75 0.75
> ---
>
> How can we solve the problem?
>
> Thank you.
>
>
> Yusuke KONISHI
> ___
> Quantum ESPRESSO is support
ort serial (MPI) running?
>
ph.x supports execution on a single processor, for both parallel (MPI) and
serial (no MPI) executables
Paolo
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +3
t; Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 20
t; ibrav = 2,
> celldm(1) = 10.2,
> nat = 2,
> ntyp = 1,
> ecutwfc = 12.0,
> /
>
>
> /
>
> ATOMIC_SPECIES
> Si 28.086 Si.pz-vbc.UPF
>
> ATOMIC_POSITIONS alat
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> ! this is a comment
>
> #K_POINTS tpiba
> # this is also a
>
> The final binary differs from the one build without libxc so the
> libxc linking was hopefully successful ...
it wasn't:
Error in routine set_dft_from_name (2):
> libxc needed for this functional
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e F
FTW3 distribution, not of QE
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 MaX (www.max-c
t;
>
> --
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Head, Laboratory for Materials Simulations, Paul Scherre
__
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisic
("config.guess", not "config.sub")
On Wed, Dec 1, 2021 at 2:14 PM Paolo Giannozzi
wrote:
> Replace the "config.sub" in devxlib with a newer one, or with the one in
> the install/ subdirectory of QE
>
> Paolo
>
> On Tue, Nov 30, 2021 at 11:29
uantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Univ. Udine, via delle Scienze 206, 33100 Udine, Ita
centre.eu)
> 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 +39-0432-55822
bout this message :)
>
>
>
> Best regards,
>
> Dariusz Chrobak
>
> Faculty of Science and Materials Engineering,
>
> Uniwersity of Silesia in Katowice, Poland
>
> _______
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> users mailing list
lity for any losses or damages which the recipient may sustain due to
> presence of any viruses.
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where I can find this?
>
> Best
> Axel Huebner
>
> ___
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Paolo Giannozzi, Dip.
OSITIONS angstrom
> O 1.68910446731.75702002450.6442147904
> O 2.33774553270.71383997550.6439152096
> K_POINTS gamma
> SOLVENTS mol/L
> H2O -1.0 H2O.spc.MOL
> H3O+ 1.0 H3O+.aq.MOL
> Cl- 1.0 Cl-.aq.MOL
>
> Best regard
els in the compound only with a very small step (DeltaE= 5 meV). With
> DeltaE= 10 meV, dos.x fails to show them. There is now problem when the
> Gaussian broadening is used.
>
>
>
> Sergei
>
>
>
>
>
> *From:* users [mailto:users-boun...@lists.quantum-espresso.org] *On
___
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Univ. Udine, via d
achments are intended solely for the use of the
> named recipients. If you are not the intended recipient you must not use,
> disclose, copy or distribute this email or any of its attachments and
> should notify the sender immediately and delete this email from your
> system. UK Research
ONCV pseudopotential files do not contain atomic orbitale, so there is
nothing to project on.
Paolo
Il sab 13 nov 2021, 14:31 Jibiao Li ha scritto:
> Dear All,
>
> I tried to perform calculations using projwfc.x, but the program stopped
> and the error below appeared
>
> stopping ...
>
>
_
> Institute for Advanced Study
> Shenzhen University
> Shenzhen,Guangdong,China
> Ph.: 13143400965
> E-mail: ashiskundu...@gmail.com
> k.as...@szu.edu.cn
> __
> ___
> Quantum E
15 15 15
> 0 0 0
>
>
> This is primitive face centred orthorhombic cell with 8 point symmetry
>
>
>
> On Fri, 5 Nov, 2021, 10:39 pm Paolo Giannozzi,
> wrote:
>
>> Please provide the primitive cell with ibrav=11 as well
>>
g correct symmetry. Kindly
> provide highlights on this issue.
>
> --
>
> PRANAV KUMAR
> Research Scholar
> IIT MADRAS (AM18D011)
>
> ___
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Kong Quantum AI lab
>
> The University of Hong Kong
>
>
>
>
>
>
> ___
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ibs_makefile:94: libcuda_devxlib] Error 2
> make[1]: Leaving directory '/home/jibiaoli/codes/espresso-6.8/install'
> make: *** [Makefile:230: libcuda] Error 2
>
> --
> *Dr. Jibiao Li, *
> *Department of Material Science and Engineering*
> *Yangtze
:230: libcuda] Error 2
>
> --
> *Dr. Jibiao Li, *
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibia...@yznu.edu.cn , jibi
e
the latest development version from gitlab.
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
ania
>
> email: audrius.alkaus...@ftmc.lt
> phone: +370 612 22281
> www.puntukas.com / www.ftmc.lt
>
> ___
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Phone +39-0432
ng set of mathematical
libraries. There is something weird in the software of your machine.
QE does not use any nonstandard, "advanced", exotic features of MPI, as far
as I know, All MPI libraries should work.
Paolo
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ntre.eu)
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Phone +39-0432-558216, fax +39-0432-558
successfully.\
> Configured for compilation of parallel executables.
>
>
> --
> Group Leader "Theory of Quantum Systems at Surfaces"
> IBS Center for Quantum Nanoscience
> Seoul, South Korea
>
> ___
> Quantum ESPRES
ied removing the LDAU
> calculation, to check if the problem could be related to the inclusion
> of the Hubbard paramters, but unfortunately with no luck.
>
> Regards
>
> Estelina Silva
>
>
> ___
> Quantum ESPRESSO is supported by MaX
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>>> users mailing list users@lists.quantum-espresso.org
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>>
>>
>>
>> --
>> Paolo Giannozz
uate Student
> Department of Physics and Astronomy
> Clemson University
> ___
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sics and Astronomy
> Clemson University
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Phone
On Fri, Sep 24, 2021 at 10:18 PM Shaona Bose <
shaona.b...@kgpian.iitkgp.ac.in> wrote:
ecutwfc = 4.0424258546d+00
>
4 Ry is an extremely small cutoff. Likely you have more processors than
plane waves
Paolo
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Un
antum-espresso.org
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Phone +39-0432-558216, fax +39-0432-558222
On Thu, Sep 23, 2021 at 5:09 AM Anson Thomas
wrote:
Following the steps given at https://gitlab.com/QEF/q-e-gpu/-/wikis/home
>
This same page contains the solution to your problem under "Compilation and
linking problems"
Paolo
--
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Phone +39-0432-558216, fax +39-0432-558222
__
views expressed in this message are those of the
> individual sender and may not necessarily reflect the views of De La Salle
> University.
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Un
> CELL_PARAMETERS
> 7.309722 0.0 0.0
> 3.65486 6.330404 0.0
> 3.65486 2.110135 5.968362
> K_POINTS {automatic}
> 24 24 24 0 0 0
>
> I am not sure what I am missing… In my understanding the results should be
> (generelly) independent of the definitino of the used
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche
st regards,
> Mauro Sgroi.
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Paolo Giannozzi, Dip. Scienze Matemat
mit -s unlimited" recipe has already been applied.
>> 2)- The Example-1 of cp.x for SiO2 has been run successfully without such
>> an error.
>>
>> Any comments is highly appreciated.
>>
>> Best regards,
>> Mahmoud Payami
>> AEOI, Tehran, Iran
>>
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> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle S
list users@lists.quantum-espresso.org
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>
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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
__
7d0 0.75d0
>
>C 0.73d0 0.67d0 0.750000d0
>
>C 0.73d0 0.87d0 0.75d0
>
>C 0.93d0 0.07d0 0.75d0
>
>C 0.93d0 0.27d0 0.75d0
>
>C
w how I
> can resolve this error.
>
I cannot reproduce your error. Note however that the plot is not correct.
In order to get a correct plot, the line 241:
dxmod_save = dxmod
should be removed from PP/src/plotband.f90
P.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e F
og (2):
> error writing file ./outdirsih/si.save/charge-density.dat
>
>
> %%
>
> stopping ...
>
>
>
>
>
> Thank you very much.
>
>
> Best wishes,
>
> David Wei
>
> Osaka University, Osaka, Japan
&g
suggestion.
>
> Thanks in advance,
> Jacopo Simoni, Lawrence Berkeley National Lab.
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> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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sts.quantum-espresso.org
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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
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 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
iversity
> (870) 972-3743
> roflem...@astate.edu
>
>
>
>
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/lis
On Tue, Aug 31, 2021 at 9:22 PM tanghong...@outlook.com <
tanghong...@gmail.com> wrote:
>
>
> I tried “https://www.quantum-espresso.org/Doc/INPUT_PW.html “
>
> But it is not updated.
>
it is
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ.
> 0 0
> Li3.4065006.8130000.000
> 0 0
> Li6.8130000.000.000
> 0 0
> Li6.8130003.4065000.000
> 0 0
> Li6.813
pplied Mathematics & Physics Dept.
> National Technical University of Athens
> http://users.ntua.gr/elefthe
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> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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On Fri, Aug 27, 2021 at 7:54 AM 王绍菲 wrote:
I thought there must be some wrong in my epw2.in files.
Quite possible, but nobody can see your files
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432
_
> 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
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