Messages by Date
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2023/06/14
Re: [QE-users] vc-relax with PBE0 or HSE is not converging
Paolo Giannozzi
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2023/06/14
Re: [QE-users] vc-relax with PBE0 or HSE is not converging
Giuseppe Mattioli
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2023/06/14
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Elio Physics
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2023/06/14
Re: [QE-users] ATOMIC_POSITIONS input
Jayraj Anadani
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2023/06/14
[QE-users] ATOMIC_POSITIONS input
KRISHNENDU MUKHERJEE
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2023/06/12
[QE-users] Confusion regarding the optimization of a tetragonal structure with pressure
Anupriya Nyayban
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2023/06/12
[QE-users] Dielectric function at temperature greater than 0 K
Md. Jahid Hasan Sagor
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2023/06/12
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Lorenzo Paulatto
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2023/06/09
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Elio Physics
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2023/06/09
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Paolo Giannozzi
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2023/06/09
Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x
Elio Physics
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2023/06/08
[QE-users] error executing the d3_q2r.x
Elio Physics
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2023/06/08
[QE-users] scf convergence
Ramon Sampaio Ferreira
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2023/06/08
Re: [QE-users] asr in dynmat.x
Juliana Maria Abreu Da Silva Morbec
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2023/06/08
Re: [QE-users] asr in dynmat.x
Lorenzo Bastonero
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2023/06/08
Re: [QE-users] asr in dynmat.x
Paolo Giannozzi
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2023/06/07
Re: [QE-users] asr in dynmat.x
Juliana Maria Abreu Da Silva Morbec
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2023/06/07
[QE-users] Error encountered during Hubbard_U optimization
TERSOO ATSUE
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2023/06/06
Re: [QE-users] asr in dynmat.x
Lorenzo Bastonero
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2023/06/06
[QE-users] asr in dynmat.x
Juliana Maria Abreu Da Silva Morbec
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2023/06/05
Re: [QE-users] Effect of nbnd on vc-relax
Giovanni Cantele
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2023/06/04
[QE-users] Andersen thermostat in QE: random collisions or not?
徐翰
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2023/06/04
Re: [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions
David Yao ANSI via users
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2023/06/04
Re: [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions
David Yao ANSI via users
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2023/06/04
Re: [QE-users] Problem with convergence
Iurii TIMROV via users
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2023/06/03
[QE-users] Effect of nbnd on vc-relax
Jing Lian Ng
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2023/06/03
Re: [QE-users] Problem with convergence
imane BEZZAOUI
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2023/06/03
Re: [QE-users] [SPAM] Calculation of static dielectric tensor
Lorenzo Paulatto
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2023/06/03
[QE-users] [SPAM] static dielectric tensor
Anton Filanovich
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2023/06/03
[QE-users] [SPAM] static dielectric tensor
Anton Filanovich
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2023/06/02
[QE-users] [SPAM] Calculation of static dielectric tensor
Филанович Антон
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2023/06/02
Re: [QE-users] Problem with convergence
Iurii TIMROV via users
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2023/06/02
Re: [QE-users] Problem with convergence
imane BEZZAOUI
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2023/06/02
[QE-users] Problem with convergence
imane BEZZAOUI
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2023/06/01
[QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions
David Yao ANSI via users
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2023/06/01
Re: [QE-users] r2SCAN
Jibiao Li via users
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2023/06/01
[QE-users] r2SCAN
H. BOUAFIA
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2023/06/01
Re: [QE-users] Error when make epw with nvhpc compiler
Paolo Giannozzi
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2023/06/01
Re: [QE-users] Error when make epw with nvhpc compiler
Abiodun Odusanya
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2023/06/01
Re: [QE-users] Error when make epw with nvhpc compiler
Paolo Giannozzi
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2023/06/01
[QE-users] Error when make epw with nvhpc compiler
Siwakorn Sukharom
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2023/06/01
Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem
سيدمحمد صندوقچي via users
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2023/05/31
Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem
ukawamura u
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2023/05/31
Re: [QE-users] Regarding Charge density difference
Satyasiban Dash ph19d005
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2023/05/31
Re: [QE-users] Regarding Charge density difference
Giovanni Cantele
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2023/05/31
Re: [QE-users] Regarding Charge density difference
Satyasiban Dash ph19d005
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2023/05/31
[QE-users] Ph.x with error message "Error in routine checkallsym (2): not orthogonal operation"
j...@foxmail.com
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2023/05/30
Re: [QE-users] Regarding Charge density difference
Giovanni Cantele
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2023/05/30
[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
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2023/05/30
[QE-users] Regarding Charge density difference
Satyasiban Dash ph19d005
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2023/05/30
[QE-users] Electron-phonon - tetra_example - alpha2f.x problem
سيدمحمد صندوقچي via users
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2023/05/29
[QE-users] How to run QE on limited number of processsors of a single node?
Piotr Szkudlarek
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2023/05/29
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
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2023/05/28
Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
Iurii TIMROV via users
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2023/05/27
[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
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2023/05/27
Re: [QE-users] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
Iurii TIMROV via users
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2023/05/26
[QE-users] [SPAM] Re: Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
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2023/05/25
Re: [QE-users] no geometry information at the end
Giuseppe Mattioli
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2023/05/25
Re: [QE-users] no geometry information at the end
Paolo Giannozzi
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2023/05/25
Re: [QE-users] no geometry information at the end
dlduran
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2023/05/25
Re: [QE-users] no geometry information at the end
Giuseppe Mattioli
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2023/05/25
[QE-users] no geometry information at the end
dlduran
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2023/05/24
[QE-users] R: R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Pietro Davide Delugas
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2023/05/24
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
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2023/05/24
Re: [QE-users] users Digest, Vol 190, Issue 21
Paolo Giannozzi
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2023/05/24
Re: [QE-users] users Digest, Vol 190, Issue 21
Ivan Carnimeo
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2023/05/23
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Paolo Giannozzi
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2023/05/23
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
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2023/05/23
[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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2023/05/23
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Paolo Giannozzi
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2023/05/23
Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
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2023/05/22
[QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Pietro Davide Delugas
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2023/05/22
Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
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2023/05/22
Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Paolo Giannozzi
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2023/05/22
[QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive
Siwakorn Sukharom
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2023/05/22
Re: [QE-users] HP code: Noncollinear SOC
Iurii TIMROV via users
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2023/05/21
Re: [QE-users] Error when configuring Quantum Espresso with LibXC
Paolo Giannozzi
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2023/05/21
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Paolo Giannozzi
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2023/05/21
[QE-users] [DFT+U] HP code: Noncollinear SOC
Ritwik Das
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2023/05/21
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
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2023/05/20
[QE-users] Error when configuring Quantum Espresso with LibXC
Jing Lian Ng
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2023/05/20
Re: [QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Paolo Giannozzi
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2023/05/20
Re: [QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
Iurii TIMROV via users
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2023/05/20
[QE-users] "Segmentation fault" error in versions 7.2 and 7.1 of QE
Niccolò Damian
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2023/05/19
Re: [QE-users] QE 6.5 versus QE 7.2
Paolo Giannozzi
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2023/05/19
[QE-users] QE 6.5 versus QE 7.2
Giovanni Cantele
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2023/05/18
[QE-users] problem in parallel exexution of example07 of HP
Mpayami via users
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2023/05/18
[QE-users] [SPAM] Doubt about Hands-on QE summer school TD-DFT exercise (day 3)
José Xavier via users
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2023/05/18
[QE-users] Wavefunction plot in pp.x
David Yao ANSI via users
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2023/05/18
Re: [QE-users] the 2D structure wrong wrong total_weight
Zimmi Singh
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2023/05/17
[QE-users] Optimal Smearing Energy for Electronic Structure Calculations
David Yao ANSI via users
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2023/05/17
[QE-users] Issues SCAN functional for Cu slab
Michele Giovanni Bianchi
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2023/05/17
[QE-users] Fat ("projected") phonon dispersion bands with Quantum Espresso?
Nagy Gergely Norbert
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2023/05/16
[QE-users] how to achieve quench or annealing using CP package of QE ?
Yue Qiang
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2023/05/16
[QE-users] the 2D structure wrong wrong total_weight
zhouchao via users
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2023/05/15
Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Paolo Giannozzi
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2023/05/15
Re: [QE-users] pwtk scripting
wenusaras
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2023/05/15
Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Dipta Suryya Mahanta via users
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2023/05/15
Re: [QE-users] pwtk scripting
Tone Kokalj
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2023/05/15
[QE-users] pwtk scripting
wenusaras
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2023/05/13
Re: [QE-users] I'M STUCK!! Please Help me!! c_bands: N eigenvalues not converged
Paolo Giannozzi
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2023/05/12
[QE-users] What is the correct method to calculate ELF?
Anson Thomas
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2023/05/12
[QE-users] c_bands: N eigenvalues not converged
Dipta Suryya Mahanta via users
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2023/05/12
Re: [QE-users] Why I get the message forces for this U_projection_type not implemented ?
Iurii TIMROV via users
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2023/05/12
[QE-users] TPSS pseudo files for metals are highly required
Jibiao Li via users
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2023/05/12
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
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2023/05/12
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
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2023/05/11
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
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2023/05/11
Re: [QE-users] Scf after relax
Giovanni Cantele
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2023/05/11
[QE-users] Scf after relax
Ricardo Cecconello
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2023/05/11
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Paulatto
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2023/05/11
Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Bastonero
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2023/05/11
Re: [QE-users] [EXTERNAL] Re: The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
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2023/05/11
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
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2023/05/11
Re: [QE-users] Error while calculating STM image and from pp.x
Paolo Giannozzi
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2023/05/11
Re: [QE-users] The phonon code with Raman and Hubbard U is not implemented
Lorenzo Bastonero
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2023/05/10
[QE-users] The phonon code with Raman and Hubbard U is not implemented
Karkee, Rijan via users
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2023/05/10
Re: [QE-users] [EXTERNAL] Re: The phonon code for this Hubbard projectors type is not implemented
Karkee, Rijan via users
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2023/05/10
Re: [QE-users] The phonon code for this Hubbard projectors type is not implemented
Lorenzo Bastonero
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2023/05/10
[QE-users] The phonon code for this Hubbard projectors type is not implemented
Karkee, Rijan via users
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2023/05/10
[QE-users] Error while calculating STM image and from pp.x
sunilch.cstaff via users
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2023/05/10
Re: [QE-users] SCAN pseudopotential files are highly required
Holzwarth, Natalie
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2023/05/10
[QE-users] SCAN pseudopotential files are highly required
Jibiao Li via users
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2023/05/10
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
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2023/05/10
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Jibiao Li via users
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2023/05/10
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
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2023/05/10
Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Paolo Giannozzi
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2023/05/10
[QE-users] R: Convert pseudo from fhi to upf format
Pietro Davide Delugas
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2023/05/09
[QE-users] Error in routine read_pp_semilocal with FHI converted UPF
Jibiao Li via users
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2023/05/09
[QE-users] Convert pseudo from fhi to upf format
Jibiao Li via users
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2023/05/09
[QE-users] support for dynmat output
patrizio . graziosi
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2023/05/08
Re: [QE-users] "q-mesh breaks symmetry" problème.
Pietro Davide Delugas
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2023/05/08
[QE-users] "q-mesh breaks symmetry" problème.
Pierre Linères via users
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2023/05/08
[QE-users] How to change temperature when doing CPMD ?
Yue Qiang
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2023/05/08
[QE-users] [Pw_forum] EPW Superconductivity
李雪洁
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2023/05/07
Re: [QE-users] increasing precision of band energies
Paolo Giannozzi
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2023/05/07
Re: [QE-users] Is there any list for DFT+U functions availability?
Iurii TIMROV via users
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2023/05/06
[QE-users] increasing precision of band energies
agaur
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2023/05/06
[QE-users] Is there any list for DFT+U functions availability?
Kefan Chen
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2023/05/05
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
Giuseppe Mattioli
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2023/05/05
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
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2023/05/05
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
Giuseppe Mattioli
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2023/05/05
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
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2023/05/05
Re: [QE-users] Regarding upgradation of Quantum-esspresso.
Giuseppe Mattioli
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2023/05/05
[QE-users] Regarding upgradation of Quantum-esspresso.
chethanv Research Scholar
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2023/05/05
Re: [QE-users] QE7.2 with oneAPI IMPI and MKL+SCALAPACK
pdelu...@sissa.it
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2023/05/03
[QE-users] QE7.2 with oneAPI IMPI and MKL+SCALAPACK
Anderson, Sean
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2023/05/02
[QE-users] Hydrogen atom pseudopotential files with q=1.25e and q=0.75e (PBE, USPP)
GOKHAN HASEKI
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2023/05/02
Re: [QE-users] Error in routine open_buffer (2)
Paolo Giannozzi
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2023/05/01
[QE-users] Error in routine open_buffer (2)
Devin Thrush
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2023/05/01
[QE-users] Projected band structure using HSE06 hybrid functional
Gusthavo Miranda
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2023/04/28
Re: [QE-users] QE 7.2: performance degradation for isolated systems?
Tom Demeyere via users
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2023/04/28
Re: [QE-users] QE 7.2: performance degradation for isolated systems?
Paolo Giannozzi
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2023/04/28
[QE-users] QE 7.2: performance degradation for isolated systems?
Tom Demeyere via users
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2023/04/27
[QE-users] onvert SDF file to xxx.scf.in
teltim via users
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2023/04/27
Re: [QE-users] NEB: Atoms do not get relaxed
Giuseppe Mattioli
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2023/04/27
Re: [QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
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2023/04/27
Re: [QE-users] Parallelization nscf calculation
Paolo Giannozzi
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2023/04/27
Re: [QE-users] BEEF: ensemble_energies keyword not recognised?
Paolo Giannozzi
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2023/04/27
[QE-users] BEEF: ensemble_energies keyword not recognised?
Tom Demeyere via users
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2023/04/27
[QE-users] Parallelization nscf calculation
Francesco Delodovici
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2023/04/27
Re: [QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
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2023/04/27
Re: [QE-users] NEB: Atoms do not get relaxed
Giuseppe Mattioli
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2023/04/26
[QE-users] NEB: Atoms do not get relaxed
Ari P Seitsonen
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2023/04/26
[QE-users] how to assign occupations of every k-point in quantum espresso
时若晨
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2023/04/26
Re: [QE-users] Graphene - Relativistic Calculations - Getting Generic Error
Paolo Giannozzi
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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
-
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