Re: [QE-users] mutlicore usage for GPU.

only 1 GPU You should run one MPI process per GPU. If you have 1 GPU, you don't even need MPI. You may find OpenMP useful if you have available CPU cores, but don't expect any serious speedup from OpenMP Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine,

Re: [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials

PRESSO 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-

Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1

On 25/04/2024 21:41, Paolo Giannozzi wrote: 3. Check that __GPU is not set as a preprocessing variable "__CUDA", not "__GPU" -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 AVAILA

Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1

ltural, 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 Ma

Re: [QE-users] QE as a library

a specific task, but they typically need quite a bit of initialization to work. It depends a lot upon what you want to achieve and which level of granularity in calling QE routines you need, or desire Paolo -- Paolo Giannozzi, DMIF, Uni Udine JOB ADVERT: https://physicslab.uniud.it/persone/paolo

Re: [QE-users] A strange error when using GPU accelerated ph.x

ax-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

Re: [QE-users] Difference between data file saved inside outdir

tion 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 dell

Re: [QE-users] lambda.x: at line 61 of file lambda.f90

On 19/04/2024 10:21, Dawid Ciszewski wrote: At line 61 of file lambda.f90 (unit = 5, file = 'stdin') Fortran runtime error: End of file look at line 61 of file lambda.f90: it reads the first line of the input. You are not reading the input file. Paolo -- Paolo Giannozzi, Dip

Re: [QE-users] QE 7.2 error required attribute rank not found

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] [SPAM] about relax-structure issue

, 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 M

Re: [QE-users] [SPAM] outRelax001.txt

I confirm: it runs on 2 nodes with 4 GPUs (of a big machine) Paolo On 17/04/2024 16:45, Paolo Giannozzi wrote: I think it is just a problem of memory: it's a rather big job Paolo PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning in the output) On 17/04/2024 11:20, Vor

Re: [QE-users] [SPAM] outRelax001.txt

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

Re: [QE-users] calculated number of k_points calculated different than instructed in the nscf input file

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] libgomp: TODO error while running pw.x

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] QE GPU ORTE_ERROR problem

ists.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 ___ The Quantum ESPRESSO comm

Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals

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] Restart in hybrid HSE calculation

and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche I

Re: [QE-users] Problem related to initiate EPW

sion of GCC or Intel and OpenMPI. Same if you want to use the old code version instead, but you should maybe avoid the most recent compiler releases. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-55

Re: [QE-users] [SPAM] nscf calculation error

I am afraid (for you) that the origin of your problem is in your compiler. There is nothing wrong in your xml file: it looks exactly like the one that I generate and subsequently read Paolo On 3/25/24 09:33, Максим Кузнецов wrote: 25.03.2024, 11:02, "Paolo Giannozzi" : I don

Re: [QE-users] [SPAM] nscf calculation error

 %% However all tests in test-suite passed. QE version 7.3.1 I'll be very grateful for reply! Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39

Re: [QE-users] Too few bands

On 3/22/24 13:05, aleksandr.doma--- via users wrote: 3) /"wf_collect I think is no longer used" /-- I'd like to use LOBSTER analysis... so maybe it will be necessary. no: it has no effect at all -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine,

Re: [QE-users] Phonon calculations with different parallelization

. Paolo Regards, Chirantan *From:* Paolo Giannozzi *Sent:* Thursday, March 21, 2024 11:34 AM *To:* Quantum ESPRESSO users Forum ; Chirantan Pramanik *Subject:* Re: [QE-users] Phonon calculations with different parallelization

Re: [QE-users] Phonon calculations with different parallelization

knowing what you exactly computed on which code version 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

Re: [QE-users] error in produce pseudopotentials

the envuribmental variables (LIBRAARY_PATH, LD_LIBRARY_PATH) needed to use the Intel MKL libraries. It is a problem of your system configuration, not of QE. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432

Re: [QE-users] ibrave=-12

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 It

[QE-users] Fwd: Problem with electric polarization calculation in quantum espresso

(large attachment removed, the pseudopotential file is Bi.pbe-dn-rrkjus_psl.0.2.2.UPF) Forwarded Message Subject:Problem with electric polarization calculation in quantum espresso Date: Thu, 14 Mar 2024 01:05:32 + From: Akshay Mahajan To:

Re: [QE-users] puzzle on homo higher than lumo

alculation correect? Or should I regard the system as matel when calculate varelax? Thank you very much -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___

Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

ral, 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

Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization

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 ___ The Quantum ESPRES

Re: [QE-users] Nonexistent atom Error in routine read card

-standard characters (tabulators, spurious control-something) in the input file 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

Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2

approximate). well, no, the calculations done with the old version were fine. Those done with more recent versions (v.6.2 and later) were not: see https://gitlab.com/QEF/q-e/-/merge_requests/2281 for explanations. Thank you for reporting this Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche

Re: [QE-users] Fail to generate my pseudopotential

, 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

Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table

*From:* Paolo Giannozzi *Sent:* Wednesday, February 14, 2024 9:39 AM *To:* Quantum ESPRESSO users Forum *Cc:* Karkee, Rijan *Subject:* [EXTERNAL] Re: [QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table The calculation

Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end

___ 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 206, 33100

Re: [QE-users] Error compiling QE 7.3

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, Dipartimento Scienze Matematiche Informatiche e Fisiche Univ. Udine, Via delle Scienze 208, 33100 Udine,

Re: [QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table

is as follow Strain Raman Calculation  tr2_ph=1.0d-16,  prefix='BiTe',  trans=.true.,  epsil=.true.  lraman=.true.  outdir='./',  fildyn='HfTe5.dynG',  alpha_mix=0.4,  nmix_ph=8  max_seconds=169200, / 0 0 0 Thanks Best Rijan -- Paolo Giannozzi, Dip. Scienze Matematiche Informati

Re: [QE-users] using ESM with boundary condition "bc1" for charged slab

ted 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] Different results for charged cluster in PHonon 5.1 and 7.2

in 5.1 for charged cells ? no, nobody can: v.5.1 is almost 10 years old. All that can be done is to investigate whether the results for a specific case are correct for the latest version are correct, and if not, why Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ

Re: [QE-users] Phonon calculation does not converge

On 1/29/24 11:26, Chirantan Pramanik wrote: 'Error in routine phq_readin (1): Wrong nmix_ph' there is no such error anywhere in the phonon code Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216

Re: [QE-users] GPU and CPU jobs

the code with the HPC SDK of NVidia, then launch it (with mpirun). Each MPI process will start on a CPU, will bind to a GPU and execute on either CPU or GPU according to what the code is instructed to do. This is all you can (and should) do. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche

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

eoples ___ 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] SCF convergence issue after first ionic step

, 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, DMIF, Univ. Udine, Italy

Re: [QE-users] Error while performing Phonon calculations

It worked for me with the attached scf data P. -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: *** https://physicslab.uniud.it/persone/paolo-giannozzi/advert On 12/18/23 16:06, Lawan, Mukhtar wrote: Non si ricevono spesso messaggi di posta elettronica da

Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...

of the "not enough space" error, am quite close to it, and may need a test Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: *** https://physicslab.uniud.it/persone/paolo-giannozzi/advert On 12/14/23 16:30, Dr. Pabitra Mandal wrote: Non si ricevono spess

Re: [QE-users] Guidance Required for modelling CaCO3

On 12/13/23 01:49, Saiyed Tasnim Md Fahim wrote: I am getting the following error: I am getting a different one with your data: Error in routine average_pp (1): Fully relativistic PPs, need spin-orbit calc. (lspinorb=.true.) Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy

Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation

Plane-wave coefficients are complex: the real part is followed by imaginary part. The first 2*npw coefficients are for the "up" components of the spinor; the following 2*npw are for the "down" component Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILAB

Re: [QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"

You should set "nat" to 3, not 5. If you provide Wyckoff positions, "nat" in input should be equal to the number of Wyckoff positions. Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: *** https://physicslab.uniud.it/persone/paolo-giannozzi

Re: [QE-users] [QE-GPU] High GPU oversubscription detected

should report it to your system administrator. Paolo Kind regards, Yin-Ying Ting On 29.11.23 15:53, Paolo Giannozzi wrote: On 11/27/23 11:32, Yin-Ying Ting wrote: Based on the *environment.f90* file, this message is triggered when /nproc > ndev * nnode * 2/. If I understand correctly

Re: [QE-users] [QE-GPU] High GPU oversubscription detected

issued, recompile and re-run. One (at least) of those numbers is not what you expect. Computers are not among the most reliable machines, but they should be able to find out who is larger between 4 and 8 Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: ***

Re: [QE-users] Compilation error of quantum espresso 7.2 with nvfortran

ooperation 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

Re: [QE-users] pw.x does not recognize pseudopotential file

lute paths, this is not an issue. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 *** AVAILABLE POSTDOCTORAL POSITION: https://physicslab.uniud.it/persone/paolo-giannozzi/advert On 10/16/23 15:49, Luiz Felipe wrote

Re: [QE-users] question about upf2plotcore.sh

especially the numerical value and number of data obtained. I found the difference between the versions below. In qe-6.7 // { #E3    if ( $1 != "/,/<\/PP_R>/ { #E3    if ( $1 != "" && $1 != "" ) { #E4 I don’t know well shell script, and if the differenc

Re: [QE-users] Job stopped on wfcs are random step

    3.4881110144   0.00   0.00   0.00  28.1175561443 K_POINTS automatic 1 1 1 0 0 0 HUBBARD (ortho-atomic) U Fe-3d 3.0 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy,

Re: [QE-users] Problems instaling QE-7.2

hose files that had something written in it. What am I doing wrong on the installation? as a strict minimum, you should figure out WHICH file or directory does not exist, then why it doesn't exist. Then it will be easy to find what went wrong Paolo -- Paolo Giannozzi, Dip. Scienze M

Re: [QE-users] Test + Postdoctoral position

So it works again. As you may have noticed, both the users and developers mailing list did not work for several days, due to a misunderstanding with our internet provider. Apologies for the inconvenient. Paolo On 06/10/2023 19:01, Paolo Giannozzi wrote: This is a test of the correct

[QE-users] Test + Postdoctoral position

This is a test of the correct functioning of the mailing list. Please ignore (explanations later) unless you are interested to a postdoctoral position, in which case, please read here: https://physicslab.uniud.it/persone/paolo-giannozzi/advert Paolo -- Paolo Giannozzi, Dip. Scienze

Re: [QE-users] Infrared Intensity - unexpected values

somebody help me? what is the expected order of magnitude of IR intensities for the material you are studying? Paolo -- Paolo Giannozzi, DMIF, Univ. Udine, Italy *** AVAILABLE POST-DOC POSITION: *** https://physicslab.uniud.it/persone/paolo-giannozzi/advert

Re: [QE-users] Why I can't compute the optical properties of my supercell?

memory usage, in the user guide. Selecting "disk_io='high'" might work, at the expenses of increased disk access, unfortunately Paolo Kind regards, ---- *From:* Paolo Giannozzi *Sent:* Tuesday, September 12, 2023 4:02 PM

Re: [QE-users] Why I can't compute the optical properties of my supercell?

om running the calculation, the simulation stops suddenly.  I attached my input and output in a zip file. Could you please help me figure out what's the problem exactly? Kind regards, -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, I

Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM

evere (174): SIGSEGV, segmentation fault occurred" On 9/9/23 11:41, Paolo Giannozzi wrote: It is not necessarily a serious problem: most likely it means that the output dimension of an array is zero. It may happen under some circumstances and if there is not a safeguard in the code y

Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM

00 -0.008267   3.4881110144   0.00   0.00   0.00  28.1175561443 K_POINTS automatic 16 16 1 0 0 0 HUBBARD (ortho-atomic) U Fe-3d 3.0 ... What can the error be about? -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udin

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

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. As long

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

uantum-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 Quantum ES

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 Fisiche, U

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

be. 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

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 supp

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

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 +39-0432-558222diff --git a/PW/src/

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

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 Quantum ESPRESSO

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

-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

inian 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 Ma

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

st peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Ud

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

ientific, 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, D

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

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

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

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 It

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

eoples ___ 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 S

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?

rg/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 Ukrain

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

n 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 ___ The Quant

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

cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208,

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

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

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

, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine

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

__ Quantum ESPRESSO 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 dell

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 find my

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

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 Ukrainian people

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

uantum 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 +3

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

ers -- 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 expresses

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

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

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

ported 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 Pho

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

Graduate 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

uantum-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

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

on amongst peoples ___ Quantum ESPRESSO 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 Info

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

iwakorn 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] compilation issue :   NVFORTRAN-F-1225-Unmatched   

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

). 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 about

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