Re: [QE-users] question about last steps of vc-relax

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 Phone +39-0432

Re: [QE-users] [SPAM] QE7bug

.2 version).  Only the 6.7 version gives the convergened result, while not for the 7.1 and 7.2. Please see the attachment. Is there a bug or other things in the QE 7 version? Thanks Roc Henan Normal University, China -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, U

Re: [QE-users] Missing empty state in SCF calculation

g and don't have a solution at hand. You may open an issue on gitlab, though. Paolo Best Le 2023-09-01 16:49, Paolo Giannozzi a écrit : Iterative diagonalization may occasionally miss one or a few states if the starting manifold does not contain enough components of the missing states.

Re: [QE-users] Missing empty state in SCF calculation

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Re: [QE-users] Problem while running QE

I don't think so: the executable should yield a different error if a library is missing. More likely, some incompatibility with the libraries linked in the executable. You may need to recompile, or maybe just to relink Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisic

Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation

. A 192-atom phonon calculation takes a lot of time for sure. The initialization, especially using Ultrasoft pseudopotentials, takes a lot of time and of memory. Your cutoff is quite high. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze

Re: [QE-users] disk space consumption

d 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 Info

Re: [QE-users] R: R: QE 7.2 compilation with new Intel compilers

he 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 __

Re: [QE-users] Random seed for MD calculations

Thank you for noticing again a problem. It will be fixed in next release: https://gitlab.com/QEF/q-e/-/merge_requests/2137 Paolo On 8/14/23 19:24, Han Hsu (徐翰) wrote: You don't often get email from han...@ncu.edu.tw. Learn why this is important

Re: [QE-users] Random seed for MD calculations

ntum 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 Phone +39-04

Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase)

being, use less empty bands (they are useless anyway for Berry's phase calculation) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Q

Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase)

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 206, 33100 Udine Italy, +39-0432-558216 _

Re: [QE-users] kpoints.x

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 _

Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW?

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, 331

Re: [QE-users] Missing d orbital in projected band structure of CaC6

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 us

Re: [QE-users] Quantum Espresso installation problem-get Error from "make pw"

On 7/24/23 17:05, 胡大展 wrote: My version is gcc 4.8.5 very old, does not work for recent QE versions I got nothing in "BLAS_LIBS", figure_1. you got "-lblas", which is what you need Psolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udin

Re: [QE-users] pw.x malloc failed

SSO 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, +39-0432-5582

Re: [QE-users] Problem installing unfold.x

__ 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, vi

Re: [QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo)

mongst 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 Fisich

Re: [QE-users] SIC function in CPV relaxation

, so it has been disabled. You may try to comment out the check and see what happens, but it is unlikely to work. It may still work in some old versions of QE (how old? no idea, very old presumably) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle

Re: [QE-users] Why my material do not get optimized with vc-relax using HSE?

espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO community stands by the

Re: [QE-users] R: Data Parallelism and GPU Support for Quantum Espresso

lication > that can run many inputs in parallel. its usage is described in the header of PW/src/manypw.f90 Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216

Re: [QE-users] R: Data Parallelism and GPU Support for Quantum Espresso

On 6/30/23 10:27, Pietro Davide Delugas wrote: About the parallel execution: in QE, there is the manypw.x application that can run many inputs in parallel. its usage is described in the header of PW/src/manypw.f90 Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche

Re: [QE-users] maxster increasing for phonon convergence

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. Scie

Re: [QE-users] 2. k-point parallelisation using ESM-RISM: seg fault (Tom Demeyere)

ir 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/mail

Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds

ntry 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/li

Re: [QE-users] Large estimated SCF accuracy for monolayer \alpha-RuCl3

nsive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu/) users mailing list users@lists.quantum-espresso.org https://lists

Re: [QE-users] Error Message while performing SCF.in

Note that your structure looks funny: Ga-As bond distance 1.35 A Paolo On 6/21/23 10:31, Paolo Giannozzi wrote: On 6/21/23 00:44, Md. Jahid Hasan Sagor wrote: Can anyone please help to identify why I am getting an error message while running the scf.in [] attached here. I couldn't fi

Re: [QE-users] Error Message while performing SCF.in

than one actually): how many MPI processes did you use? P. -- 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 Ukrain

Re: [QE-users] Using SCAN functionals with QE 7.2

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, Ital

Re: [QE-users] vc-relax with PBE0 or HSE is not converging

man/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO community stands by the Ukrainian people

Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x

ommunity 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 ___ Quan

Re: [QE-users] asr in dynmat.x

e 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-espres

Re: [QE-users] Error when make epw with nvhpc compiler

raduate Assistant of Mechanical Engineering North Carolina A & T State University 1601 East Market Street Greensboro, NC 27411 On Thu, Jun 1, 2023, 8:29 AM Paolo Giannozzi <mailto:paolo.gianno...@uniud.it>> wrote: Look into EPW/src/low_lvl.f90: there is a preprocessed line

Re: [QE-users] Error when make epw with nvhpc compiler

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 Phone +39-0432-558216, fax +39-0432-558222

Re: [QE-users] no geometry information at the end

ssian 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 (http://www.max-centre.eu/) users mailing list users@lists.quantum-espresso.or

Re: [QE-users] users Digest, Vol 190, Issue 21

sue : NVFORTRAN-F-1225-Unmatched   directive (Siwakorn Sukharom)    2. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched   directive (Paolo Giannozzi)    3. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched   directive (Siwakorn Sukharom)    4. R: [QE-GPU] compi

Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

the same. ---- *From:* Paolo Giannozzi *Sent:* Tuesday, May 23, 2023 5:29:09 PM *To:* Quantum ESPRESSO users Forum; Siwakorn Sukharom *Subject:* Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive On 5/23/23 12:13, Siwakorn Sukharom wro

Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

x27;t). Paolo -- 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 abou

Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

On 23/05/2023 06:47, Siwakorn Sukharom wrote: /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/ /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/ go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [QE-users] Error when configuring Quantum Espresso with LibXC

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 206, 33100 Udine Italy, +39-0432-558216 _

Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE

ean") at a time? Thank You again in advance. Best regards, Niccolò Damian Physics Master student at University of Padua Il giorno sab 20 mag 2023 alle ore 21:56 Paolo Giannozzi mailto:paolo.gianno...@uniud.it>> ha scritto: 0. I use since several years the Windows Subsystem for Lin

Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE

he 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 (http://www.max-centre.eu/) users mailing list users@lists.quantum-esp

Re: [QE-users] QE 6.5 versus QE 7.2

d 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 Matematich

Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged

y a sign of error 2. the cutoffs in fes2.scf.in and fes2.bands.in differ Paolo On Sat, May 13, 2023 at 1:40 PM Paolo Giannozzi mailto:paolo.gianno...@uniud.it>> wrote: On 12/05/2023 10:40, Dipta Suryya Mahanta via users wrote: > Please ignore the previous atta

Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged

ountry 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

Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF

entre.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 Phone +39-0432-558216, fax +39-0432-558222

Re: [QE-users] Error while calculating STM image and from pp.x

STM for noncolinear magnetism is not implemented Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO

Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF

cy_tables/fhi-pp-from-abinit-web-site On 10/05/2023 09:18, Paolo Giannozzi wrote: > In the UPF files, check whether pseudo_type="SL" but there is no > PP_SEMILOCAL field. If so, change pseudo_type="NC" > > Paolo > > On 10/05/2023 08:42, Jibiao Li via

Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF

Please also notice that many FHI pseudopotentials can be found here: http://pseudopotentials.quantum-espresso.org/legacy_tables/fhi-pp-from-abinit-web-site On 10/05/2023 09:18, Paolo Giannozzi wrote: In the UPF files, check whether pseudo_type="SL" but there is no PP_SEMILOCAL fi

Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF

ESSO is supported by MaX (http://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 206, 33100 Udine Italy, +39-

Re: [QE-users] increasing precision of band energies

n order to get reproducible numbers you need a very tight scf convergence. Unlike total energy, Kohn-Sham eigenvalue are not variational quantities. Printing more significant figures is just the first step. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine,

Re: [QE-users] Error in routine open_buffer (2)

_ 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 20

Re: [QE-users] QE 7.2: performance degradation for isolated systems?

/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO community stands by the Ukrainian people and

Re: [QE-users] Parallelization nscf calculation

e 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

Re: [QE-users] BEEF: ensemble_energies keyword not recognised?

On 4/27/23 16:17, Tom Demeyere via users wrote: Is this the intended behaviour? (QE 7.1) presumably it is: there is no "ensemble_energies" variable in namelist &system. Not sure why it is documented as existing, though. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [QE-users] Graphene - Relativistic Calculations - Getting Generic Error

with my input file? two: one is C 12.0107 C.rel-pbesol-n-rrkus_psl.0.1.UPF instead of the original PP file name "C.rel-pbesol-n-rrkjus_psl.0.1.UPF"; the other is that you have to specify "lspinorb=.true." and "noncolin=.true." because the PP is fully relativis

Re: [QE-users] QE-7.1 and ELPA version

s recommend users to use ELPA? Is there a benchmark of QE comparing its performance with and without ELPA? *** On 4/15/23 10:08, Paolo Giannozzi wrote: On 13/04/2023 19:28, Alireza Ghasemi wrote:     Does anyone know the latest version of ELPA to which one can link and build QE-7

Re: [QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested

ESSO 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 206, 33100 Udine It

Re: [QE-users] QE-7.1 and ELPA version

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.quant

Re: [QE-users] Problems with scf calculation in qe 7.1 and 7.2

their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (http://www.max-centre.eu/) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espress

Re: [QE-users] Problems in the compilation process

ewhere. Locate that error message. I try installing it using virtual machine ubuntu 20.04 and using cygwin terminal not sure what you are doing but if you have a Windows machine, just install Linux with WSL2 and everything will work Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informa

Re: [QE-users] Problem installing QE in Windows 11 using Kali Linux

On 27/03/2023 20:07, Dumre, Bishal Babu B wrote: /bin/sh: 3: ./configure: not found remove FoX/ and external/fox, then verify whether "make all" downloads fox. If it doesn't: https://gitlab.com/QEF/q-e/-/wikis/Support/Build-without-internet Paolo -- Paolo Giannozz

Re: [QE-users] Dip in total energy during kpoint convergence testing

627499%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ogJT%2FDrfQdw42HuEWmoWaHfVSi8a7tvRBh5abnpWaC4%3D&reserved=0 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udin

Re: [QE-users] Effective mass and the unit of k

ir 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/l

Re: [QE-users] Compilation Issue

On 24/03/2023 03:00, Vinky Chow wrote: Failed test in: /home/student/qe-7.1-ReleasePack/qe-7.1/test-suite/pw_metaGGA/ make: *** [Makefile:60: run-tests-pw-serial] Error 1 meta-GGA is numerically noisy and unstable. If you do not need meta-GGA, no need to worry Paolo -- Paolo Giannozzi, Dip

Re: [QE-users] Problem to get epsilon.out

) -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating

Re: [QE-users] Can not perform multiple optimization calculations

; for each, or at least a different "prefix" Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the

Re: [QE-users] MPI problem when parallelizing with more than 12 cores

ee3a57f8aece40daa5b708db25319a1c%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638144667190947424%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ve0ZyQjci%2Boq6BlLcTYz5l71VGOC05rPeAWL8%2BHtybs%3D&reserved=0 -- Paolo Giannozzi, Dip. Sc

Re: [QE-users] Best way to extract eigenvectors from pwscf output?

On 3/20/23 16:32, Manocha, Pratyush wrote: I also saw a code posted by Prof. Paolo Giannozzi, which is not supposed to be used for anything greater than simple crystals the first code (simple_output) can be used for large systems as well. It will produce large files, though. The second

Re: [QE-users] Compilation Issue

he 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@l

Re: [QE-users] Problem in relaxation process

ESSO 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 206, 33100 Udine Italy, +39-0432-558216 _

Re: [QE-users] Problem compiling parallel version

ata=QbfQMkFxqnUhDUjVuZPlcX3FCIsKX%2FEyn%2FGVEE7LJNU%3D&reserved=0 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by

Re: [QE-users] Orthorhombic unit cell

upported 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 206, 33100 Udine Italy, +39-0432-558216 __

Re: [QE-users] Are my supercell 'vc-relax' calculations seem to run correctly?

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 2

Re: [QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory

um-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 Phone +39-0432-558216, fax +39-0432-558222 ___ The Quant

[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)

Forwarded Message Subject: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Date: Tue, 7 Mar 2023 19:58:51 +0300 From: gökhan haseki To: users-ow...@lists.quantum-espresso.org Dear Quantum Espresso users, I would like to passivate the surface

Re: [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1

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 206, 33100 Udine Italy, +39-0432-558216 ___

Re: [QE-users] Which atomic basis for PDOS calculations

-)states and add them to the pseudopotential files Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the

Re: [QE-users] Bands calculation with lda+U and constrained magnetization

issue the message and stops the code, recompile Paolo Thanks, Miles ---- *From:* Paolo Giannozzi *Sent:* Monday, February 27, 2023 1:51 AM *To:* users@lists.quantum-espresso.org *Cc:* Johnson, Miles R. *Subject:* Re: [QE-u

Re: [QE-users] Bands calculation with lda+U and constrained magnetization

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-espress

Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G )

On 23/02/2023 11:56, KRISHNENDU MUKHERJEE wrote: 3 Sym.Ops. (with q -> -q+G ) Can you please let me know what does Sym.Ops. (with q -> -q+G ) mean? it means that there is a symmetry operation that sends q into -q+G, where G is a reciprocal-lattice vector Paolo -- Paolo Giannozz

Re: [QE-users] V_H potential in pp.x

V_H = Hartree potential (multiplied by the electron charge so it is actually an energy) Paolo Il 22 feb 2023 13:45, Jibiao Li via users ha scritto: Dear All, From the input description file, I learned that total potential= V_bare + V_H + V_xc. I assume that V_H is the Hatree potential. Am I

Re: [QE-users] LDA-1/2 method - issues

ces (in the worst, a source of trouble) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO community st

Re: [QE-users] Symmetry identification difference between QE versions

ic 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

Re: [QE-users] Symmetry identification difference between QE versions

) 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 206, 33100 Udine Italy, +39-0432-558216

Re: [QE-users] Restarting MD calculation from previous interrupted run

ic 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 Scien

Re: [QE-users] el-ph calculation with SOC Ver. 7.0, 7.1

be appreciated, Greetings. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

[QE-users] Ph.D. position announcement

A co-tutored Ph.D. position at Università di Udine (IT) and Université Paris-Saclay (FR) on "First principle quantum transport for an atomistic engineering of nanoscale devices and interfaces" is available. Details in the attachment Paolo -- Paolo Giannozzi, Dip. Scienze M

Re: [QE-users] Error in computing density of states using TB09 meta-GGA

 %% Regards Arini Kar PhD student IIT Bombay, India On 2023-02-08 18:19, Paolo Giannozzi wrote: On 2/8/23 05:12, Arini Kar via users wrote:   task #15 you should first of all try to run dos.x on a single processor. It is not parallel anyway Paolo -- Paolo Giannozzi

Re: [QE-users] el-ph calculation with SOC Ver. 7.0, 7.1

known problem (or more exactly, the known problem of unknown origin) above Paolo Any help would be appreciated, Greetings. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-5

Re: [QE-users] problem in DOS calculation

ts.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 ___ The Quantum ESPRESSO community stands by the Ukrainian people and exp

Re: [QE-users] Error in computing density of states using TB09 meta-GGA

On 2/8/23 05:12, Arini Kar via users wrote:      task #        15 you should first of all try to run dos.x on a single processor. It is not parallel anyway Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy

Re: [QE-users] FoX: xml_AddCharacters Error

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 Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO communit

Re: [QE-users] Problem while running nscf to calculate Si mobility

gst 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

Re: [QE-users] Error Installing KGEC

On 01/02/2023 11:40, Mr. Sheharyar Pervez RA FES wrote: gfortran: error: all: No such file or directory gfortran: error: unrecognized command line option ‘-warn’; did you mean ‘--warn-’? you have the problem and the solution here -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [QE-users] QE 7.1 and gipaw

__ 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 Scien

Re: [QE-users] How to solve Error in routine C_bands Too many bands are not converged?

gst 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,

Re: [QE-users] error: from sym_rho_init_shell : lone vector

on 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,

Re: [QE-users] Where and how the "eigendisplacements z" is calculated?

SPRESSO 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 206, 33100 Udine Italy, +39-0

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