Messages by Thread
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Re: [QE-users] users Digest, Vol 190, Issue 21
Ivan Carnimeo
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[QE-users] Deadline for applications is extended for the Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Iurii TIMROV via users
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[QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
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[QE-users] [DFT+U] HP code: Noncollinear SOC
Ritwik Das
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[QE-users] Error when configuring Quantum Espresso with LibXC
Jing Lian Ng
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[QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
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[QE-users] QE 6.5 versus QE 7.2
Giovanni Cantele
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[QE-users] problem in parallel exexution of example07 of HP
Mpayami via users
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[QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
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[QE-users] Wavefunction plot in pp.x
David Yao ANSI via users
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[QE-users] Optimal Smearing Energy for Electronic Structure Calculations
David Yao ANSI via users
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[QE-users] Issues SCAN functional for Cu slab
Michele Giovanni Bianchi
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[QE-users] Fat ("projected") phonon dispersion bands with Quantum Espresso?
Nagy Gergely Norbert
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[QE-users] how to achieve quench or annealing using CP package of QE ?
Yue Qiang
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[QE-users] the 2D structure wrong wrong total_weight
zhouchao via users
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[QE-users] pwtk scripting
wenusaras
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Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Paolo Giannozzi
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[QE-users] What is the correct method to calculate ELF?
Anson Thomas
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[QE-users] c_bands: N eigenvalues not converged
Dipta Suryya Mahanta via users
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Re: [QE-users] Why I get the message forces for this U_projection_type not implemented ?
Iurii TIMROV via users
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[QE-users] TPSS pseudo files for metals are highly required
Jibiao Li via users
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[QE-users] Scf after relax
Ricardo Cecconello
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[QE-users] The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
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[QE-users] The phonon code for this Hubbard projectors type is not implemented
Karkee, Rijan via users
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[QE-users] Error while calculating STM image and from pp.x
sunilch.cstaff via users
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[QE-users] SCAN pseudopotential files are highly required
Jibiao Li via users
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[QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Jibiao Li via users
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[QE-users] Convert pseudo from fhi to upf format
Jibiao Li via users
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[QE-users] support for dynmat output
patrizio . graziosi
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Re: [QE-users] "q-mesh breaks symmetry" problème.
Pietro Davide Delugas
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[QE-users] "q-mesh breaks symmetry" problème.
Pierre Linères via users
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[QE-users] How to change temperature when doing CPMD ?
Yue Qiang
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[QE-users] [Pw_forum] EPW Superconductivity
李雪洁
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[QE-users] increasing precision of band energies
agaur
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[QE-users] Is there any list for DFT+U functions availability?
Kefan Chen
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[QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
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[QE-users] QE7.2 with oneAPI IMPI and MKL+SCALAPACK
Anderson, Sean
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[QE-users] Error in routine open_buffer (2)
Devin Thrush
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[QE-users] Projected band structure using HSE06 hybrid functional
Gusthavo Miranda
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[QE-users] QE 7.2: performance degradation for isolated systems?
Tom Demeyere via users
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[QE-users] onvert SDF file to xxx.scf.in
teltim via users
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[QE-users] BEEF: ensemble_energies keyword not recognised?
Tom Demeyere via users
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[QE-users] Parallelization nscf calculation
Francesco Delodovici
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[QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
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[QE-users] how to assign occupations of every k-point in quantum espresso
时若晨
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[QE-users] Graphene - Relativistic Calculations - Getting Generic Error
Matthew Trippy via users
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[QE-users] [SPAM] Re: Dielectric function and absorption with Lanczos
José Xavier via users
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[QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
Marcelo Albuquerque
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[QE-users] divergence of chi in HP code
Mpayami via users
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[QE-users] Fail to download pseudopotential for test-suite on Mac.
張瀚文
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[QE-users] [SPAM] Dielectric function and absorption with Lanczos
José Xavier via users
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[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Iurii TIMROV via users
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[QE-users] QE-GPU and libxc compile error
Michele Re Fiorentin
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[QE-users] [Webinar] “AI-driven search for functional materials: symbolic inference in catalysis”
Dr.Mosab Banisalman
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[QE-users] Lowdin charges - how to interpret?
Xavier Xavier
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[QE-users] pw.x job stops before scf cycle
fabrizio.silveri
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Re: [QE-users] Effective mass and the unit of k
Ramesh Kumar Kamadurai via users
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[QE-users] Finding the optimal parallelization parameters
Léon Luntadila Lufungula
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[QE-users] Band.x error
anandkj21
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[QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested
jiale shen
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[QE-users] QE-7.1 and ELPA version
Alireza Ghasemi
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[QE-users] NVT variable cell dynamics - protocol and issues
Manuel Pérez Escribano
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[QE-users] Fwd: error in routine check atoms(1)
SPPU/05097P/2021 OYOMO BILL C
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[QE-users] Query regarding ecutfock
Arini Kar via users
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Re: [QE-users] About the calculation of dielectric function by using QE package
Simon Imanuel Rombauer
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[QE-users] davcio error in phonon restart
zhouchao via users
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[QE-users] Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)
GOKHAN HASEKI
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[QE-users] Phonon calculations
BOUAFIA HAMZA
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[QE-users] Problems with scf calculation in qe 7.1 and 7.2
Serhi via users
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[QE-users] Confidential email from lplokijuhygt
Serhi via users
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[QE-users] info about eigenvectors with matdyn
patrizio . graziosi
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[QE-users] Coordinates of LDOS evaluation
Brzoza, Bartosz
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[QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs
José Xavier via users
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[QE-users] SCF gives different results for same input
Mustafa Özgür
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[QE-users] calculating formation energy
Camelia Enzevaee
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[QE-users] The issue with calculating phonons is that it can be challenging
zhouchao via users
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[QE-users] Problem installing QE in Windows 11 using Kali Linux
Dumre, Bishal Babu B
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[QE-users] Wavefunction Overlap for Different K-space Samplings (repost)
Nielsen, Carl Emil
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[QE-users] Dip in total energy during kpoint convergence testing
marekgocnik via users
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[QE-users] Problems in the compilation process
ANTONIO DOUGLAS DA SILVA GUEDES LIMA
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[QE-users] PW code crashes for negative value
Mpayami via users
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[QE-users] Wavefunction Overlap for Different K-space Samplings
Nielsen, Carl Emil
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[QE-users] Supercell and surface creation
IBRAHIM SA'ADU
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[QE-users] Clarification on the diffusion coefficient calculation
Mauro Francesco Sgroi
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[QE-users] Phonon dispersion - bad results around K point
Blair, Erik
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[QE-users] Effective mass and the unit of k
jiale shen
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[QE-users] Problem in hp.x calculation
Mint via users
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[QE-users] Cell dynamics and temperature control
Manuel Pérez Escribano
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[QE-users] Query regarding error in latest QE version 7.0
zhouchao via users
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[QE-users] Can not perform multiple optimization calculations
Chirantan Pramanik
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[QE-users] using mpirun -np with pwtk script
marekgocnik via users