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Re: [QE-users] A question on the volume_factor flag in d3_tk.x
Elio Physics
[QE-users] A question on the volume_factor in the d3_tk.x code
Elio Physics
Re: [QE-users] vc-relax with PBE0 or HSE is not converging
Giuseppe Mattioli
Re: [QE-users] vc-relax with PBE0 or HSE is not converging
Paolo Giannozzi
[QE-users] ATOMIC_POSITIONS input
KRISHNENDU MUKHERJEE
Re: [QE-users] ATOMIC_POSITIONS input
Jayraj Anadani
[QE-users] Confusion regarding the optimization of a tetragonal structure with pressure
Anupriya Nyayban
[QE-users] Dielectric function at temperature greater than 0 K
Md. Jahid Hasan Sagor
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Elio Physics
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Paolo Giannozzi
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Elio Physics
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Lorenzo Paulatto
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Elio Physics
[QE-users] error executing the d3_q2r.x
Elio Physics
[QE-users] scf convergence
Ramon Sampaio Ferreira
[QE-users] Error encountered during Hubbard_U optimization
TERSOO ATSUE
[QE-users] asr in dynmat.x
Juliana Maria Abreu Da Silva Morbec
Re: [QE-users] asr in dynmat.x
Lorenzo Bastonero
Re: [QE-users] asr in dynmat.x
Juliana Maria Abreu Da Silva Morbec
Re: [QE-users] asr in dynmat.x
Paolo Giannozzi
Re: [QE-users] asr in dynmat.x
Lorenzo Bastonero
Re: [QE-users] asr in dynmat.x
Juliana Maria Abreu Da Silva Morbec
[QE-users] Andersen thermostat in QE: random collisions or not?
徐翰
[QE-users] Effect of nbnd on vc-relax
Jing Lian Ng
Re: [QE-users] Effect of nbnd on vc-relax
Giovanni Cantele
[QE-users] [SPAM] static dielectric tensor
Anton Filanovich
[QE-users] [SPAM] static dielectric tensor
Anton Filanovich
[QE-users] [SPAM] Calculation of static dielectric tensor
Филанович Антон
Re: [QE-users] [SPAM] Calculation of static dielectric tensor
Lorenzo Paulatto
[QE-users] Problem with convergence
imane BEZZAOUI
Re: [QE-users] Problem with convergence
Iurii TIMROV via users
Re: [QE-users] Problem with convergence
imane BEZZAOUI
Re: [QE-users] Problem with convergence
imane BEZZAOUI
Re: [QE-users] Problem with convergence
Iurii TIMROV via users
[QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions
David Yao ANSI via users
Re: [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions
David Yao ANSI via users
Re: [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions
David Yao ANSI via users
[QE-users] r2SCAN
H. BOUAFIA
Re: [QE-users] r2SCAN
Jibiao Li via users
[QE-users] Error when make epw with nvhpc compiler
Siwakorn Sukharom
Re: [QE-users] Error when make epw with nvhpc compiler
Paolo Giannozzi
Re: [QE-users] Error when make epw with nvhpc compiler
Abiodun Odusanya
Re: [QE-users] Error when make epw with nvhpc compiler
Paolo Giannozzi
[QE-users] Ph.x with error message "Error in routine checkallsym (2): not orthogonal operation"
j...@foxmail.com
[QE-users] Regarding Charge density difference
Satyasiban Dash ph19d005
Re: [QE-users] Regarding Charge density difference
Giovanni Cantele
Re: [QE-users] Regarding Charge density difference
Satyasiban Dash ph19d005
Re: [QE-users] Regarding Charge density difference
Giovanni Cantele
Re: [QE-users] Regarding Charge density difference
Satyasiban Dash ph19d005
[QE-users] Electron-phonon - tetra_example - alpha2f.x problem
سيدمحمد صندوقچي via users
Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem
ukawamura u
Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem
سيدمحمد صندوقچي via users
[QE-users] How to run QE on limited number of processsors of a single node?
Piotr Szkudlarek
[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
Iurii TIMROV via users
[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
Iurii TIMROV via users
[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
[QE-users] no geometry information at the end
dlduran
Re: [QE-users] no geometry information at the end
Giuseppe Mattioli
Re: [QE-users] no geometry information at the end
dlduran
Re: [QE-users] no geometry information at the end
Paolo Giannozzi
Re: [QE-users] no geometry information at the end
Giuseppe Mattioli
Re: [QE-users] users Digest, Vol 190, Issue 21
Ivan Carnimeo
Re: [QE-users] users Digest, Vol 190, Issue 21
Paolo Giannozzi
[QE-users] Deadline for applications is extended for the Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Iurii TIMROV via users
[QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Paolo Giannozzi
Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
[QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Pietro Davide Delugas
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Paolo Giannozzi
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Paolo Giannozzi
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
[QE-users] R: R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Pietro Davide Delugas
[QE-users] [DFT+U] HP code: Noncollinear SOC
Ritwik Das
Re: [QE-users] HP code: Noncollinear SOC
Iurii TIMROV via users
[QE-users] Error when configuring Quantum Espresso with LibXC
Jing Lian Ng
Re: [QE-users] Error when configuring Quantum Espresso with LibXC
Paolo Giannozzi
[QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Paolo Giannozzi
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Paolo Giannozzi
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
[QE-users] QE 6.5 versus QE 7.2
Giovanni Cantele
Re: [QE-users] QE 6.5 versus QE 7.2
Paolo Giannozzi
[QE-users] problem in parallel exexution of example07 of HP
Mpayami via users
[QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
Re: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
Iurii TIMROV via users
[QE-users] Wavefunction plot in pp.x
David Yao ANSI via users
[QE-users] Optimal Smearing Energy for Electronic Structure Calculations
David Yao ANSI via users
[QE-users] Issues SCAN functional for Cu slab
Michele Giovanni Bianchi
[QE-users] Fat ("projected") phonon dispersion bands with Quantum Espresso?
Nagy Gergely Norbert
[QE-users] how to achieve quench or annealing using CP package of QE ?
Yue Qiang
[QE-users] the 2D structure wrong wrong total_weight
zhouchao via users
Re: [QE-users] the 2D structure wrong wrong total_weight
Zimmi Singh
[QE-users] pwtk scripting
wenusaras
Re: [QE-users] pwtk scripting
Tone Kokalj
Re: [QE-users] pwtk scripting
wenusaras
Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Paolo Giannozzi
Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Dipta Suryya Mahanta via users
Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Paolo Giannozzi
[QE-users] What is the correct method to calculate ELF?
Anson Thomas
[QE-users] c_bands: N eigenvalues not converged
Dipta Suryya Mahanta via users
Re: [QE-users] Why I get the message forces for this U_projection_type not implemented ?
Iurii TIMROV via users
[QE-users] TPSS pseudo files for metals are highly required
Jibiao Li via users
[QE-users] Scf after relax
Ricardo Cecconello
Re: [QE-users] Scf after relax
Giovanni Cantele
[QE-users] The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
Re: [QE-users] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Bastonero
Re: [QE-users] [EXTERNAL] Re: The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Bastonero
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
[QE-users] The phonon code for this Hubbard projectors type is not implemented
Karkee, Rijan via users
Re: [QE-users] The phonon code for this Hubbard projectors type is not implemented
Lorenzo Bastonero
Re: [QE-users] [EXTERNAL] Re: The phonon code for this Hubbard projectors type is not implemented
Karkee, Rijan via users
[QE-users] Error while calculating STM image and from pp.x
sunilch.cstaff via users
Re: [QE-users] Error while calculating STM image and from pp.x
Paolo Giannozzi
[QE-users] SCAN pseudopotential files are highly required
Jibiao Li via users
Re: [QE-users] SCAN pseudopotential files are highly required
Holzwarth, Natalie
[QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Jibiao Li via users
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Jibiao Li via users
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
[QE-users] Convert pseudo from fhi to upf format
Jibiao Li via users
[QE-users] R: Convert pseudo from fhi to upf format
Pietro Davide Delugas
[QE-users] support for dynmat output
patrizio . graziosi
Re: [QE-users] "q-mesh breaks symmetry" problème.
Pietro Davide Delugas
[QE-users] "q-mesh breaks symmetry" problème.
Pierre Linères via users
[QE-users] How to change temperature when doing CPMD ?
Yue Qiang
[QE-users] [Pw_forum] EPW Superconductivity
李雪洁
[QE-users] increasing precision of band energies
agaur
Re: [QE-users] increasing precision of band energies
Paolo Giannozzi
[QE-users] Is there any list for DFT+U functions availability?
Kefan Chen
Re: [QE-users] Is there any list for DFT+U functions availability?
Iurii TIMROV via users
[QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
Giuseppe Mattioli
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
Giuseppe Mattioli
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
Giuseppe Mattioli
[QE-users] QE7.2 with oneAPI IMPI and MKL+SCALAPACK
Anderson, Sean
Re: [QE-users] QE7.2 with oneAPI IMPI and MKL+SCALAPACK
pdelu...@sissa.it
[QE-users] Error in routine open_buffer (2)
Devin Thrush
Re: [QE-users] Error in routine open_buffer (2)
Paolo Giannozzi
[QE-users] Projected band structure using HSE06 hybrid functional
Gusthavo Miranda
[QE-users] QE 7.2: performance degradation for isolated systems?
Tom Demeyere via users
Re: [QE-users] QE 7.2: performance degradation for isolated systems?
Paolo Giannozzi
Re: [QE-users] QE 7.2: performance degradation for isolated systems?
Tom Demeyere via users
[QE-users] onvert SDF file to xxx.scf.in
teltim via users
[QE-users] BEEF: ensemble_energies keyword not recognised?
Tom Demeyere via users
Re: [QE-users] BEEF: ensemble_energies keyword not recognised?
Paolo Giannozzi
[QE-users] Parallelization nscf calculation
Francesco Delodovici
Re: [QE-users] Parallelization nscf calculation
Paolo Giannozzi
[QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
Re: [QE-users] NEB: Atoms do not get relaxed
Giuseppe Mattioli
Re: [QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
Re: [QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
Re: [QE-users] NEB: Atoms do not get relaxed
Giuseppe Mattioli
[QE-users] how to assign occupations of every k-point in quantum espresso
时若晨
[QE-users] Graphene - Relativistic Calculations - Getting Generic Error
Matthew Trippy via users
Re: [QE-users] Graphene - Relativistic Calculations - Getting Generic Error
Paolo Giannozzi
[QE-users] [SPAM] Re: Dielectric function and absorption with Lanczos
José Xavier via users
Re: [QE-users] Dielectric function and absorption with Lanczos
Iurii TIMROV via users
Re: [QE-users] Dielectric function and absorption with Lanczos
José Xavier via users
[QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
Marcelo Albuquerque
Re: [QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
pboulet
[QE-users] divergence of chi in HP code
Mpayami via users
Re: [QE-users] divergence of chi in HP code
Mpayami via users
[QE-users] Fail to download pseudopotential for test-suite on Mac.
張瀚文
Re: [QE-users] Fail to download pseudopotential for test-suite on Mac.
Husak Michal via users
Re: [QE-users] Fail to download pseudopotential for test-suite on Mac.
Han-wen, Chang
[QE-users] [SPAM] Dielectric function and absorption with Lanczos
José Xavier via users
Re: [QE-users] [SPAM] Dielectric function and absorption with Lanczos
Iurii TIMROV via users
[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response
Iurii TIMROV via users
[QE-users] QE-GPU and libxc compile error
Michele Re Fiorentin
Re: [QE-users] QE-GPU and libxc compile error
Lorenzo Bastonero
Re: [QE-users] QE-GPU and libxc compile error
Michele Re Fiorentin
Re: [QE-users] QE-GPU and libxc compile error
Fabrizio Ferrari Ruffino
[QE-users] [Webinar] “AI-driven search for functional materials: symbolic inference in catalysis”
Dr.Mosab Banisalman
[QE-users] Lowdin charges - how to interpret?
Xavier Xavier
[QE-users] pw.x job stops before scf cycle
fabrizio.silveri
Re: [QE-users] Effective mass and the unit of k
Ramesh Kumar Kamadurai via users
[QE-users] 回复: Effective mass and the unit of k
jiale shen
[QE-users] Finding the optimal parallelization parameters
Léon Luntadila Lufungula
[QE-users] Band.x error
anandkj21
[QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested
jiale shen
Re: [QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested
Paolo Giannozzi
[QE-users] QE-7.1 and ELPA version
Alireza Ghasemi
Re: [QE-users] QE-7.1 and ELPA version
Paolo Giannozzi
Re: [QE-users] QE-7.1 and ELPA version
Alireza Ghasemi
Re: [QE-users] QE-7.1 and ELPA version
Paolo Giannozzi
[QE-users] NVT variable cell dynamics - protocol and issues
Manuel Pérez Escribano
[QE-users] Fwd: error in routine check atoms(1)
SPPU/05097P/2021 OYOMO BILL C
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