Messages by Date
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2024/07/26
[QE-users] Query about porting QE on Ponte Vecchio architecture
Ruben Oscar WEHT via users
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2024/07/26
Re: [QE-users] Incosistent energy contributions for 2D system
Lenz Fiedler
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2024/07/25
Re: [QE-users] Empty dynamical matrices files
Soham Ghosh
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2024/07/25
[QE-users] Supercell for big G-type antiferromagnetic unit cell
Tarek
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2024/07/25
[QE-users] About a buffer overflow problem
ky78maxi
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2024/07/25
Re: [QE-users] Incosistent energy contributions for 2D system
Paolo Giannozzi
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2024/07/25
[QE-users] Incosistent energy contributions for 2D system
Lenz Fiedler
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2024/07/24
Re: [QE-users] big difference between scf fermi energy and nscf fermi energy
Paolo Giannozzi
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2024/07/24
[QE-users] Understanding the displacement vector given in pattern.xml files produced by ph.x
Bushra Ashraf
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2024/07/24
[QE-users] big difference between scf fermi energy and nscf fermi energy
Yang Liu
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2024/07/24
[QE-users] big difference between scf fermi energy and nscf fermi energy
Bhargab Kakati
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2024/07/22
[QE-users] Fatal error in PMPI_Comm_free: Invalid communicator
Md. Jahid Hasan Sagor
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2024/07/22
Re: [QE-users] users Digest, Vol 204, Issue 18
Robinson Juma Musembi
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2024/07/22
Re: [QE-users] Pencil decomposition
Ghosh, Prasenjit
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2024/07/21
[QE-users] Pencil decomposition
Suraj P
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2024/07/21
[QE-users] Phonon calculation error.
Gulshan Kumar via users
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2024/07/19
[QE-users] Matdyn.x bands with negative frequency after a ph.x calculation
Martino Napoli - martino.nap...@studio.unibo.it
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2024/07/18
Re: [QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO
Simon Imanuel Rombauer
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2024/07/18
[QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO
MOSES NTSIFUL
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2024/07/18
Re: [QE-users] Errors of phonon calculations with DFT-D3
Ivan Carnimeo
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2024/07/18
Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction
Lorenzo Paulatto
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2024/07/18
Re: [QE-users] [SPAM] Re: Problem with restart_mode='restart'
Lorenzo Paulatto
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2024/07/18
[QE-users] [SPAM] Re: Problem with restart_mode='restart'
Suraj P
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2024/07/17
Re: [QE-users] Problem with restart_mode='restart'
Lorenzo Paulatto
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2024/07/17
[QE-users] Problem with restart_mode='restart'
Suraj P
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2024/07/17
Re: [QE-users] hybrid pseudopotentials
dlduran
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2024/07/17
Re: [QE-users] hybrid pseudopotentials
Giuseppe Mattioli
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2024/07/17
Re: [QE-users] hybrid pseudopotentials
Matic Poberznik
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2024/07/17
[QE-users] hybrid pseudopotentials
dlduran
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2024/07/16
Re: [QE-users] Cholesky Decomposition Error
Giuseppe Mattioli
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2024/07/16
[QE-users] Cholesky Decomposition Error
Antoine Moats
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2024/07/15
[QE-users] Convergence criterion of maximally localized Wannier function.
임용식
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2024/07/15
Re: [QE-users] users Digest, Vol 204, Issue 12
Suraj P
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2024/07/15
[QE-users] Error with cppp.x
Anupriya Nyayban
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2024/07/15
Re: [QE-users] dipole correction with assume isolated ESM
Lucian D. Filip
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2024/07/15
Re: [QE-users] MPI error
Lorenzo Paulatto
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2024/07/15
Re: [QE-users] MPI error
Lorenzo Paulatto
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2024/07/14
Re: [QE-users] MPI error
Paolo Giannozzi
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2024/07/14
[QE-users] MPI error
Suraj P
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2024/07/14
Re: [QE-users] dipole correction with assume isolated ESM
Minoru Otani
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2024/07/13
[QE-users] Coordination numbers algorithm
anne etindele via users
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2024/07/12
Re: [QE-users] Relaxation on LaTe3
Alejandro Lasso Castillo via users
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2024/07/12
[QE-users] dipole correction with assume isolated ESM
Lucian D. Filip
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2024/07/11
[QE-users] (no subject)
fatemeh mahmudi
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2024/07/11
Re: [QE-users] Empty dynamical matrices files
Lorenzo Paulatto
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2024/07/11
Re: [QE-users] Empty dynamical matrices files
Pietro Davide Delugas
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2024/07/10
[QE-users] Empty dynamical matrices files
Soham Ghosh
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2024/07/09
[QE-users] How to generate average structure from an MD simulation?
Md. Jahid Hasan Sagor
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2024/07/09
Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction
Lorenzo Paulatto
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2024/07/09
Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction
Lorenzo Paulatto
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2024/07/09
[QE-users] [ DFT+U ] DOS for closed-shell systems
Lucas Francisco Rodriguez Almeida
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2024/07/07
[QE-users] relax with assume_isolated='2D'
Lucian D. Filip
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2024/07/06
[QE-users] Convergence issue of a 2x2x2 supercell with Ni (111) surface
Suraj P
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2024/07/04
Re: [QE-users] [SPAM] Convergence problems
Pietro Davide Delugas
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2024/07/03
[QE-users] [SPAM] Convergence problems
Janiny
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2024/07/02
Re: [QE-users] PHonon regression
Pietro Davide Delugas
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2024/07/01
[QE-users] Errors of phonon calculations with DFT-D3
jibiaoli
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2024/07/01
Re: [QE-users] users Digest, Vol 203, Issue 22
sjang
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2024/06/30
Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction
Johnson, Miles R.
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2024/06/28
[QE-users] Input File Verification for Hydrogen Bond Analysis in QE
Le, Tran T.
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2024/06/28
Re: [QE-users] QE installation error with gpu
Pietro Davide Delugas
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2024/06/28
Re: [QE-users] QE installation error with gpu
Paolo Giannozzi
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2024/06/28
[QE-users] QE installation error with gpu
sjang
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2024/06/28
Re: [QE-users] input file format for ibrav2cell.x
Paolo Giannozzi
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2024/06/28
[QE-users] input file format for ibrav2cell.x
Bhargab Kakati
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2024/06/27
[QE-users] PHonon regression
Scott Brozell
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2024/06/27
[QE-users] bands.x stops without any CRASH file
Bhargab Kakati
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2024/06/27
Re: [QE-users] Hybrid pseudopotential
Giuseppe Mattioli
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2024/06/26
[QE-users] Hybrid pseudopotential
Gulshan Kumar via users
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2024/06/26
Re: [QE-users] magnetic moment and absolute magnetization
Ing . Martin Matas
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2024/06/26
[QE-users] magnetic moment and absolute magnetization
Pooja Vyas
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2024/06/25
[QE-users] Noncollinear DFT+U
Jinyuan Wu
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2024/06/24
[QE-users] question related to point defect zpl and delta scf method
Marin Qiup
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2024/06/24
[QE-users] MatSQ Upcoming Webinar: "Modeling structural transitions in condensed matter: order parameters and kinetic rates from affordable amounts of simulation data"
Gabriele Mogni
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2024/06/23
[QE-users] Parallel calculation in two different nodes
H. BOUAFIA
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2024/06/20
[QE-users] root not converged in phonon calculation
Marco Infantino
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2024/06/20
Re: [QE-users] error in scf calculation using wyckoff positions
Paolo Giannozzi
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2024/06/19
[QE-users] Energy not decreasing when running vc-relax calculation with 'r2scan' functional
陈科帆
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2024/06/19
Re: [QE-users] Question about dyn file in phonon calculation
Md. Jahid Hasan Sagor
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2024/06/19
[QE-users] Question about dyn file in phonon calculation
Esmaeili via users
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2024/06/18
Re: [QE-users] error in scf calculation using wyckoff positions
Pooja Vyas
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2024/06/18
Re: [QE-users] Not converging
Gulshan Kumar via users
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2024/06/18
Re: [QE-users] Not converging
Chiara Cignarella via users
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2024/06/18
[QE-users] Recompilation of ZG.f90
Md. Jahid Hasan Sagor
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2024/06/18
Re: [QE-users] Recompilation of ZG.f90
Md. Jahid Hasan Sagor
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2024/06/18
Re: [QE-users] pp.x caused an error when treating hdf5 files
Pietro Davide Delugas
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2024/06/18
[QE-users] Not converging
Gulshan Kumar via users
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2024/06/18
Re: [QE-users] error in scf calculation using wyckoff positions
Paolo Giannozzi
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2024/06/18
Re: [QE-users] How to fix "ps-label wrong?" error in ld1.x code
Giuseppe Mattioli
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2024/06/18
[QE-users] How to fix "ps-label wrong?" error in ld1.x code
陈科帆
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2024/06/18
[QE-users] error in scf calculation using wyckoff positions
Pooja Vyas
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2024/06/17
[QE-users] (no subject)
Pooja Vyas
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2024/06/17
[QE-users] pp.x caused an error when treating hdf5 files
ZHANGDAPENG
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2024/06/17
Re: [QE-users] how to obtain the EPC constant λ(ω) and the logarithmic average frequency ωln(ω) after I had the phonon spectra?
陶琨
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2024/06/17
Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure
Stefano Baroni
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2024/06/17
[QE-users] discontinuities in phonon band and 2D phonon bandstructure
EDUARDO ARIEL MENENDEZ PROUPIN
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2024/06/17
Re: [QE-users] calculation of Coulomb and exchange integrals in QE
Ivan Carnimeo
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2024/06/17
Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure
Lorenzo Paulatto
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2024/06/17
[QE-users] Puzzle in using Wannier90 to compare with the result obtained by qe7.3
wangzongyi via users
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2024/06/17
[QE-users] R: calculation of Coulomb and exchange integrals in QE
Buccella Giacomo (RSE)
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2024/06/14
[QE-users] Hubbard error in ph.x
Weng, Shih-Han
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2024/06/14
[QE-users] how to obtain the EPC constant λ(ω) and the logarithmic average frequency ωln(ω) after I had the phonon spectra?
陶琨
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2024/06/14
[QE-users] calculation of Coulomb and exchange integrals in QE
Daniel Hernangomez Perez
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2024/06/14
Re: [QE-users] HP.x does not produce Chi files if computing Q-points separately
Matteo Cococcioni
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2024/06/13
[QE-users] different values of total and absolute magnetization for ferromagnetic Fe
Pooja Vyas
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2024/06/13
Re: [QE-users] Explanation of Interatomic force constant file
Md. Jahid Hasan Sagor
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2024/06/13
[QE-users] HP.x does not produce Chi files if computing Q-points separately
O'Brien, Christopher John via users
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2024/06/13
Re: [QE-users] Explanation of Interatomic force constant file
Lorenzo Paulatto
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2024/06/13
Re: [QE-users] Explanation of Interatomic force constant file
Lorenzo Paulatto
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2024/06/13
[QE-users] Explanation of Interatomic force constant file
Md. Jahid Hasan Sagor
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2024/06/13
[QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab
启明 via users
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2024/06/12
Re: [QE-users] Relaxation on LaTe3
Paolo Giannozzi
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2024/06/12
Re: [QE-users] Relaxation on LaTe3
Md. Jahid Hasan Sagor
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2024/06/12
Re: [QE-users] Relaxation on LaTe3
Alejandro Lasso Castillo via users
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2024/06/12
Re: [QE-users] Relaxation on LaTe3
Chiara Cignarella via users
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2024/06/12
[QE-users] Relaxation on LaTe3
Alejandro Lasso Castillo via users
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2024/06/12
[QE-users] Problem with memory in pw2wannier90.x
Ireneusz Buganski
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2024/06/11
Re: [QE-users] 回复: Pw.x Cell_factor issue
Lorenzo Paulatto
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2024/06/11
[QE-users] 回复: Pw.x Cell_factor issue
Guo, Mr Yiming (Bill) Guo
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2024/06/11
Re: [QE-users] Pw.x Cell_factor issue
Lorenzo Paulatto
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2024/06/11
[QE-users] Pw.x Cell_factor issue
Guo, Mr Yiming (Bill) Guo
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2024/06/11
[QE-users] Pw.x Cell_factor issue
Guo, Mr Yiming (Bill) Guo
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2024/06/11
Re: [QE-users] Lattice parameters at finite temperature
Md. Jahid Hasan Sagor
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2024/06/08
Re: [QE-users] Lattice parameters at finite temperature
Kazume NISHIDATE
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2024/06/08
[QE-users] Lattice parameters at finite temperature
Md. Jahid Hasan Sagor
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2024/06/08
Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material
Eesha Sanjay Andharia
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2024/06/05
Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U
Kazume NISHIDATE
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2024/06/05
[QE-users] Hubbard_l not set in init_hubbard (1) from bands.x
Lambertson, Evan
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2024/06/05
Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U
Kazume NISHIDATE
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2024/06/05
[QE-users] Segmentation fault in qe-7.3 with DFT+U
Angus Gentles via users
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2024/06/04
Re: [QE-users] vc-relax: symmetry issue
Pedro Augusto Franco Pinheiro Moreira via users
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2024/06/04
[QE-users] Segmentation fault in qe-7.3 using DFT+U supercell calculations
Angus Gentles via users
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2024/06/03
Re: [QE-users] vc-relax: symmetry issue
Kazume NISHIDATE
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2024/06/03
[QE-users] vc-relax: symmetry issue
Pedro Augusto Franco Pinheiro Moreira via users
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2024/06/03
Re: [QE-users] Error with thermo_pw 1.9.1
H. BOUAFIA
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2024/06/03
Re: [QE-users] Error with thermo_pw 1.9.1
Paolo Giannozzi
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2024/06/03
[QE-users] Error with thermo_pw 1.9.1
H. BOUAFIA
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2024/06/03
Re: [QE-users] Error during calculation U parameter with hp.x
Paolo Giannozzi
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2024/06/03
Re: [QE-users] Error during calculation U parameter with hp.x
Lorenzo Bastonero
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2024/06/03
[QE-users] Phase transition
Gulshan Kumar via users
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2024/06/03
[QE-users] Error during calculation U parameter with hp.x
Maria Francisca Coelho Queirós
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2024/06/01
Re: [QE-users] File not found when finding pseudopotential in supercomputer
Daniel Rothchild via users
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2024/06/01
[QE-users] File not found when finding pseudopotential in supercomputer
Guo, Mr Yiming (Bill) Guo
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2024/06/01
Re: [QE-users] Error with QE-7.3
H. BOUAFIA
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Kazume NISHIDATE
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/05/31
[QE-users] scf calculation 'killed' in the terminal with no error message in the output file.
Dr. Pabitra Mandal
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Kazume NISHIDATE
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Vahid Askarpour
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Daniel Rothchild via users
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2024/05/30
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Kazume NISHIDATE
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2024/05/29
Re: [QE-users] [SPAM] parallel parameter in qe
Daniel Rothchild via users
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2024/05/29
[QE-users] [SPAM] parallel parameter in qe
Marin via users
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2024/05/29
[QE-users] How to plot temperature dependent Phonon dispersion using Quantum Espresso
Md. Jahid Hasan Sagor
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2024/05/29
Re: [QE-users] Constrained DFT with QE
Nicola Marzari via users
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2024/05/29
[QE-users] Constrained DFT with QE
Buccella Giacomo (RSE)
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2024/05/28
[QE-users] Unit of coordiante of q point in phonon calculation
Banhi Chatterjee
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2024/05/28
Re: [QE-users] vdW nonlocal term
Fabrizio Ferrari Ruffino
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2024/05/28
[QE-users] vdW nonlocal term
Buckova, Nina
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2024/05/28
Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Simon Imanuel Rombauer
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2024/05/27
Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Daniel Rothchild via users
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2024/05/27
[QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Simon Imanuel Rombauer
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2024/05/27
Re: [QE-users] Error with QE-7.3
Daniel Rothchild via users
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2024/05/27
[QE-users] Error with QE-7.3
H. BOUAFIA
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2024/05/26
Re: [QE-users] LIBXC versus internal QE functionals
Paolo Giannozzi
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2024/05/26
Re: [QE-users] LIBXC versus internal QE functionals
Abdesalem Houari via users
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2024/05/26
[QE-users] LIBXC versus internal QE functionals
Abdesalem Houari via users
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2024/05/26
Re: [QE-users] [SPAM] Re: ML-MoS2 fatbands: two questions/bugs
Husak Michal via users
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2024/05/26
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Kazume NISHIDATE
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2024/05/26
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Vahid Askarpour
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2024/05/26
Re: [QE-users] Error while phonon calculation (ph.x)
Vahid Askarpour
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2024/05/26
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Kazume NISHIDATE
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2024/05/25
Re: [QE-users] Error while phonon calculation (ph.x)
Lorenzo Bastonero
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2024/05/25
Re: [QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/25
Re: [QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/24
[QE-users] MPI error - root cause and solution
wenusaras
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2024/05/24
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Vahid Askarpour
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2024/05/24
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Kazume NISHIDATE
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2024/05/24
[QE-users] ML-MoS2 fatbands: two questions/bugs
Vahid Askarpour
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Vahid Askarpour
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Lorenzo Bastonero
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Lorenzo Bastonero
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2024/05/24
[QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/23
[QE-users] SCF Cannot Converge for Adsorption of CO on Ni111
Chao Xu via users
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2024/05/23
[QE-users] AMS2024 release: QE integration, on-the-fly ML potentials, reaction discovery
Fedor Goumans via users
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2024/05/22
[QE-users] Reg. surface absorption energy
Akhil g.nair via users
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2024/05/22
[QE-users] ?????? [SPAM] pw.x k_points problem
???? via users
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2024/05/22
Re: [QE-users] Re - K_POINTS problem of band_interpolation.x
Paolo Giannozzi
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2024/05/22
Re: [QE-users] [SPAM] pw.x k_points problem
Paolo Giannozzi
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2024/05/22
[QE-users] [SPAM] pw.x k_points problem
???? via users
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2024/05/22
[QE-users] Web site issue
Giovanni Cantele
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2024/05/22
Re: [QE-users] hp.x - appropriate way to handle single dopant
Abdesalem Houari via users
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2024/05/22
Re: [QE-users] hp.x - appropriate way to handle single dopant
Abdul Muhaymin via users
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2024/05/21
Re: [QE-users] hp.x - appropriate way to handle single dopant
Abdesalem Houari via users
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2024/05/21
[QE-users] PAW potentials for s-block
Parvathy Parameswaran
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2024/05/20
[QE-users] hp.x - appropriate way to handle single dopant
Abdul Muhaymin via users