Messages by Date
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2023/04/25
Re: [QE-users] Dielectric function and absorption with Lanczos
José Xavier via users
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2023/04/25
Re: [QE-users] Dielectric function and absorption with Lanczos
Iurii TIMROV via users
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2023/04/25
Re: [QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
pboulet
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2023/04/24
[QE-users] Graphene - Relativistic Calculations - Getting Generic Error
Matthew Trippy via users
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2023/04/24
[QE-users] [SPAM] Re: Dielectric function and absorption with Lanczos
José Xavier via users
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2023/04/24
[QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
Marcelo Albuquerque
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2023/04/24
Re: [QE-users] divergence of chi in HP code
Mpayami via users
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2023/04/24
Re: [QE-users] [SPAM] Dielectric function and absorption with Lanczos
Iurii TIMROV via users
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2023/04/23
[QE-users] divergence of chi in HP code
Mpayami via users
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2023/04/23
Re: [QE-users] Fail to download pseudopotential for test-suite on Mac.
Han-wen, Chang
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2023/04/23
Re: [QE-users] Fail to download pseudopotential for test-suite on Mac.
Husak Michal via users
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2023/04/23
[QE-users] Fail to download pseudopotential for test-suite on Mac.
張瀚文
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2023/04/21
[QE-users] [SPAM] Dielectric function and absorption with Lanczos
José Xavier via users
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2023/04/21
[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Iurii TIMROV via users
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2023/04/21
Re: [QE-users] QE-GPU and libxc compile error
Fabrizio Ferrari Ruffino
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2023/04/21
Re: [QE-users] QE-GPU and libxc compile error
Michele Re Fiorentin
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2023/04/21
Re: [QE-users] QE-GPU and libxc compile error
Lorenzo Bastonero
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2023/04/21
[QE-users] 回复: Effective mass and the unit of k
jiale shen
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2023/04/21
[QE-users] QE-GPU and libxc compile error
Michele Re Fiorentin
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2023/04/19
[QE-users] [Webinar] “AI-driven search for functional materials: symbolic inference in catalysis”
Dr.Mosab Banisalman
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2023/04/19
[QE-users] Lowdin charges - how to interpret?
Xavier Xavier
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2023/04/19
[QE-users] pw.x job stops before scf cycle
fabrizio.silveri
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2023/04/18
Re: [QE-users] Effective mass and the unit of k
Ramesh Kumar Kamadurai via users
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2023/04/18
[QE-users] Finding the optimal parallelization parameters
Léon Luntadila Lufungula
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2023/04/18
[QE-users] Band.x error
anandkj21
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2023/04/17
Re: [QE-users] QE-7.1 and ELPA version
Paolo Giannozzi
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2023/04/17
Re: [QE-users] QE-7.1 and ELPA version
Alireza Ghasemi
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2023/04/15
Re: [QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested
Paolo Giannozzi
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2023/04/15
[QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested
jiale shen
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2023/04/15
Re: [QE-users] QE-7.1 and ELPA version
Paolo Giannozzi
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2023/04/13
[QE-users] QE-7.1 and ELPA version
Alireza Ghasemi
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2023/04/13
[QE-users] NVT variable cell dynamics - protocol and issues
Manuel Pérez Escribano
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2023/04/12
Re: [QE-users] Query regarding ecutfock
Lorenzo Bastonero
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2023/04/12
Re: [QE-users] Query regarding ecutfock
Arini Kar via users
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2023/04/12
[QE-users] R: Fwd: error in routine check atoms(1)
Pietro Davide Delugas
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2023/04/12
Re: [QE-users] Query regarding ecutfock
Lorenzo Bastonero
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2023/04/12
[QE-users] R: Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)
Pietro Davide Delugas
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2023/04/11
[QE-users] Fwd: error in routine check atoms(1)
SPPU/05097P/2021 OYOMO BILL C
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2023/04/11
[QE-users] Query regarding ecutfock
Arini Kar via users
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2023/04/11
Re: [QE-users] [Spam:]Re: About the calculation of dielectric function by using QE package
Lorenzo Paulatto
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2023/04/11
Re: [QE-users] About the calculation of dielectric function by using QE package
Lorenzo Bastonero
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2023/04/11
Re: [QE-users] About the calculation of dielectric function by using QE package
Simon Imanuel Rombauer
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2023/04/10
[QE-users] davcio error in phonon restart
zhouchao via users
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2023/04/10
[QE-users] Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)
GOKHAN HASEKI
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2023/04/09
[QE-users] RE : Phonon calculations
BOUAFIA HAMZA
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2023/04/09
Re: [QE-users] Phonon calculations
Lorenzo Paulatto
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2023/04/09
[QE-users] Phonon calculations
BOUAFIA HAMZA
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2023/04/07
Re: [QE-users] Problems with scf calculation in qe 7.1 and 7.2
Serhi via users
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2023/04/07
Re: [QE-users] Problems with scf calculation in qe 7.1 and 7.2
Paolo Giannozzi
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2023/04/07
[QE-users] Problems with scf calculation in qe 7.1 and 7.2
Serhi via users
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2023/04/07
[QE-users] Confidential email from lplokijuhygt
Serhi via users
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2023/04/04
Re: [QE-users] About CI-NEB job and how to go on after that
Tom Demeyere via users
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2023/04/03
[QE-users] info about eigenvectors with matdyn
patrizio . graziosi
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2023/04/03
[QE-users] Coordinates of LDOS evaluation
Brzoza, Bartosz
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2023/04/02
Re: [QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs
Iurii TIMROV via users
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2023/04/01
[QE-users] [SPAM] Calculate optical properties with Ultrasoft PPs
José Xavier via users
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2023/03/30
Re: [QE-users] MPI problem when parallelizing with more than 12 cores
a.pramos
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2023/03/30
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Dominik Voigt
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2023/03/30
Re: [QE-users] [EXTERNAL] Re: Problem installing QE in Windows 11 using Kali Linux
Dumre, Bishal Babu B
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2023/03/29
[QE-users] SCF gives different results for same input
Mustafa Özgür
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2023/03/28
Re: [QE-users] calculating formation energy
Camelia Enzevaee
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2023/03/28
[QE-users] calculating formation energy
Camelia Enzevaee
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2023/03/28
Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction
Manocha, Pratyush
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2023/03/27
[QE-users] The issue with calculating phonons is that it can be challenging
zhouchao via users
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2023/03/27
Re: [QE-users] Problem installing QE in Windows 11 using Kali Linux
Lorenzo Paulatto
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2023/03/27
Re: [QE-users] Problems in the compilation process
Paolo Giannozzi
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2023/03/27
Re: [QE-users] Problem installing QE in Windows 11 using Kali Linux
Paolo Giannozzi
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2023/03/27
[QE-users] Problem installing QE in Windows 11 using Kali Linux
Dumre, Bishal Babu B
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2023/03/27
Re: [QE-users] Dip in total energy during kpoint convergence testing
Paolo Giannozzi
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2023/03/27
Re: [QE-users] Problem in hp.x calculation
Iurii TIMROV via users
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2023/03/27
[QE-users] Wavefunction Overlap for Different K-space Samplings (repost)
Nielsen, Carl Emil
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2023/03/27
[QE-users] Dip in total energy during kpoint convergence testing
marekgocnik via users
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2023/03/26
Re: [QE-users] Error in bandstructure with TB09
Arini Kar via users
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2023/03/25
[QE-users] Problems in the compilation process
ANTONIO DOUGLAS DA SILVA GUEDES LIMA
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2023/03/25
Re: [QE-users] Effective mass and the unit of k
Kazume NISHIDATE
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2023/03/24
[QE-users] 回复: Effective mass and the unit of k
jiale shen
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2023/03/24
[QE-users] PW code crashes for negative value
Mpayami via users
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2023/03/24
Re: [QE-users] Supercell and surface creation
Zack Gainsforth
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2023/03/24
[QE-users] Wavefunction Overlap for Different K-space Samplings
Nielsen, Carl Emil
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2023/03/24
Re: [QE-users] Clarification on the diffusion coefficient calculation
Kazume NISHIDATE
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2023/03/24
Re: [QE-users] Clarification on the diffusion coefficient calculation
Mauro Francesco Sgroi
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2023/03/24
Re: [QE-users] Clarification on the diffusion coefficient calculation
Kazume NISHIDATE
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2023/03/24
Re: [QE-users] Supercell and surface creation
mkondrin
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2023/03/24
[QE-users] Supercell and surface creation
IBRAHIM SA'ADU
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2023/03/24
[QE-users] Clarification on the diffusion coefficient calculation
Mauro Francesco Sgroi
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2023/03/24
Re: [QE-users] Effective mass and the unit of k
Paolo Giannozzi
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2023/03/24
Re: [QE-users] Compilation Issue
Paolo Giannozzi
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2023/03/23
Re: [QE-users] Compilation Issue
Vinky Chow via users
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2023/03/23
Re: [QE-users] Phonon dispersion - bad results around K point
Blair, Erik
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2023/03/23
[QE-users] Phonon dispersion - bad results around K point
Blair, Erik
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2023/03/23
[QE-users] Effective mass and the unit of k
jiale shen
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2023/03/23
Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction
Luiz Gustavo Davanse da Silveira via users
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2023/03/23
[QE-users] Problem in hp.x calculation
Mint via users
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2023/03/23
[QE-users] Cell dynamics and temperature control
Manuel Pérez Escribano
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2023/03/23
Re: [QE-users] To Dr. Iurii Timrov
Mpayami via users
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2023/03/23
Re: [QE-users] Query regarding error in latest QE version 7.0
Stefano Baroni
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2023/03/23
[QE-users] R: Query regarding error in latest QE version 7.0
Pietro Davide Delugas
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2023/03/23
[QE-users] Query regarding error in latest QE version 7.0
zhouchao via users
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2023/03/22
Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction
Manocha, Pratyush
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2023/03/22
Re: [QE-users] Problem to get epsilon.out
Paolo Giannozzi
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2023/03/22
Re: [QE-users] Can not perform multiple optimization calculations
Paolo Giannozzi
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2023/03/22
Re: [QE-users] Finite Homogeneous Electric Field relaxation
Ortega Guerrero, Andres
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2023/03/22
[QE-users] Can not perform multiple optimization calculations
Chirantan Pramanik
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2023/03/22
Re: [QE-users] using mpirun -np with pwtk script
marekgocnik via users
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2023/03/22
Re: [QE-users] using mpirun -np with pwtk script
Tone Kokalj
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2023/03/22
Re: [QE-users] using mpirun -np with pwtk script
Matic
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2023/03/22
[QE-users] using mpirun -np with pwtk script
marekgocnik via users
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2023/03/22
[QE-users] Finite Homogeneous Electric Field relaxation
Ortega Guerrero, Andres
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2023/03/22
Re: [QE-users] MPI problem when parallelizing with more than 12 cores
Paolo Giannozzi
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2023/03/21
[QE-users] Error in bandstructure with TB09
Arini Kar via users
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2023/03/21
[QE-users] Problem to get epsilon.out
Md. Jahid Hasan Sagor
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2023/03/21
[QE-users] Effective mass
imane BEZZAOUI
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2023/03/21
[QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction
Amadeus via users
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2023/03/21
[QE-users] Problems while calculating electron - phonon coupling
Piotr Szkudlarek
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2023/03/20
Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction
Luiz Gustavo Davanse da Silveira via users
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2023/03/20
Re: [QE-users] Best way to extract eigenvectors from pwscf output?
Manocha, Pratyush
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2023/03/20
Re: [QE-users] Best way to extract eigenvectors from pwscf output?
Paolo Giannozzi
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2023/03/20
[QE-users] Best way to extract eigenvectors from pwscf output?
Manocha, Pratyush
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2023/03/20
Re: [QE-users] Compilation Issue
Paolo Giannozzi
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2023/03/20
Re: [QE-users] Compilation Issue
Vinky Chow via users
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2023/03/20
Re: [QE-users] Compilation Issue
Lorenzo Paulatto
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2023/03/20
[QE-users] Compilation Issue
Vinky Chow via users
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2023/03/19
Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)
Lorenzo Paulatto
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2023/03/19
Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)
ogunkunle
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2023/03/19
Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)
ogunkunle
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2023/03/18
[QE-users] To Dr. Iurii Timrov
Mpayami via users
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2023/03/18
Re: [QE-users] Problem in relaxation process
Paolo Giannozzi
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2023/03/18
Re: [QE-users] The switch: "determine_num_pert_only"
Mpayami via users
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2023/03/17
[QE-users] The switch: "determine_num_pert_only"
Mpayami via users
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2023/03/17
[QE-users] Problem in relaxation process
叶 枕痕
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2023/03/16
[QE-users] [Webinar] Atomistic-scale simulations of realistic, complex, reactive materials: overview of the ReaxFF/e-ReaxFF reactive force fields and their applications to 2D materials
Dr.Mosab Banisalman
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2023/03/16
[QE-users] About CI-NEB job and how to go on after that
Reinaldo Pis Diez via users
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2023/03/16
[QE-users] hp.x: Starting from finite U_in and V_in
Mpayami via users
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2023/03/16
Re: [QE-users] hp.x with finite U
Mpayami via users
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2023/03/16
Re: [QE-users] hp.x with finite U
Christoph Wolf
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2023/03/16
Re: [QE-users] hp.x with finite U
Mpayami via users
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2023/03/16
[QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture
marekgocnik via users
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2023/03/15
[QE-users] hp.x with finite U
Mpayami via users
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2023/03/15
[QE-users] R: R: unconverged issue in spin-polarized SCAN calculations
Pietro Davide Delugas
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2023/03/15
[QE-users] MPI problem when parallelizing with more than 12 cores
a.pramos
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2023/03/15
Re: [QE-users] Problem compiling parallel version
a.pramos
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2023/03/15
[QE-users] R: unconverged issue in spin-polarized SCAN calculations
Pietro Davide Delugas
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2023/03/15
[QE-users] Issue with the convergence of superconductivity Tc for MgB2
saqib
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2023/03/15
Re: [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge
Lorenzo Paulatto
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2023/03/14
[QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge
zhouchao via users
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2023/03/14
[QE-users] SiteMagnetization: not enough elements
pokhriyalamit
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2023/03/14
[QE-users] SiteMagnetization: not enough elements
pokhriyalamit
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2023/03/14
Re: [QE-users] unconverged issue in spin-polarized SCAN calculations
Giuseppe Mattioli
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2023/03/14
[QE-users] unconverged issue in spin-polarized SCAN calculations
丁以民 via users
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2023/03/14
Re: [QE-users] Problem compiling parallel version
Paolo Giannozzi
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2023/03/14
[QE-users] Problem compiling parallel version
a.pramos
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2023/03/12
[QE-users] Request for help in compiling thermo_pw with qe-7.1
Biswajit Pal (P21PH203) via users
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2023/03/11
Re: [QE-users] example18 of PHonon
Mpayami via users
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2023/03/11
[QE-users] example18 of PHonon
Mpayami via users
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2023/03/10
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
GOKHAN HASEKI
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2023/03/10
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
GOKHAN HASEKI
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2023/03/09
[QE-users] Error: problems computing cholesky
Chandrima Chakravarty via users
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2023/03/09
Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction
Manocha, Pratyush
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2023/03/09
Re: [QE-users] Orthorhombic unit cell
Paolo Giannozzi
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2023/03/09
Re: [QE-users] Orthorhombic unit cell
Vahid Askarpour
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2023/03/09
Re: [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations
Fabrizio Ferrari Ruffino
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2023/03/09
[QE-users] Orthorhombic unit cell
sally issa
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2023/03/09
[QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations
Peter Lai via users
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2023/03/09
Re: [QE-users] Are my supercell 'vc-relax' calculations seem to run correctly?
Paolo Giannozzi
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2023/03/09
[QE-users] [SPAM] Re: Pw2wan unexpectedly exceeding memory limit
Stefan Velja
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2023/03/09
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Lorenzo Paulatto
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2023/03/09
Re: [QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory
Paolo Giannozzi
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2023/03/08
Re: [QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved
Kazume NISHIDATE
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2023/03/08
[QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory
Abdul Muhaymin via users
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2023/03/08
Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Nicola Marzari via users
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2023/03/08
[QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved
Pionteck, Mike Nico
-
2023/03/08
[QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Paolo Giannozzi
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2023/03/08
Re: [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1
Paolo Giannozzi
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2023/03/07
[QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1
526587466--- via users
-
2023/03/07
[QE-users] many-body perturbation theory school
Andrea Ferretti
-
2023/03/07
[QE-users] environ installation error
naval singh via users
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2023/03/06
[QE-users] Strange behavior of projwfc.x
Giovanni Cantele
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2023/03/06
Re: [QE-users] Which atomic basis for PDOS calculations
Paolo Giannozzi
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2023/03/06
[QE-users] Which atomic basis for PDOS calculations
Joshua J. Kas
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2023/03/04
[QE-users] pwscf, dielectric function and q-points
KRISHNENDU MUKHERJEE
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2023/03/04
[QE-users] [SPAM] Pw2wan unexpectedly exceeding memory limit
Stefan Velja
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2023/03/04
Re: [QE-users] [SPAM] To calculate dielectric constant
Lorenzo Paulatto
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2023/03/04
Re: [QE-users] Are my PBE0 calculations running correctly?
Kazume NISHIDATE
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2023/03/03
[QE-users] [SPAM] To calculate dielectric constant
paul via users
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2023/03/03
Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?
Kazume NISHIDATE
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2023/03/03
Re: [QE-users] Are my PBE0 calculations running correctly?
Kazume NISHIDATE
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2023/03/03
Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?
Iurii TIMROV via users
-
2023/03/03
Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?
Iurii TIMROV via users
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2023/03/02
Re: [QE-users] Are my PBE0 calculations running correctly?
Giuseppe Mattioli
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2023/03/02
Re: [QE-users] I'm confused about how to use PBE0
Battal Malika
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2023/03/02
Re: [QE-users] Are my PBE0 calculations running correctly?
Giuseppe Mattioli
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2023/03/02
Re: [QE-users] Are my PBE0 calculations running correctly?
Giuseppe Mattioli
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2023/03/02
Re: [QE-users] I'm confused about how to use PBE0
Giuseppe Mattioli
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2023/03/02
Re: [QE-users] I'm confused about how to use PBE0
Stefano Baroni
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2023/03/02
Re: [QE-users] I'm confused about how to use PBE0
Battal Malika
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2023/03/01
[QE-users] Number of cores and number of steps to convergence
Zack Gainsforth
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2023/03/01
Re: [QE-users] I'm confused about how to use PBE0
Lorenzo Paulatto
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2023/03/01
[QE-users] I'm confused about how to use PBE0
Battal Malika
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2023/03/01
[QE-users] ibrav tag
Prarena Jamwal via users
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2023/02/28
Re: [QE-users] Bands calculation with lda+U and constrained magnetization
Paolo Giannozzi