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• 2024/08/26 [QE-users] S matrix not positive - MgH2 system RAQUEL YANES RODRIGUEZ
• 2024/08/25 Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Erik Schultheis via users
• 2024/08/25 [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Barry (Yangtao) Li
• 2024/08/23 [QE-users] ELF calculation using QE 7.1 - reg Nithish Sriram MKU-SCHOLAR
• 2024/08/23 [QE-users] [SPAM] AW: Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
• 2024/08/22 [QE-users] [SPAM] Re: Fourier Transform of Local Pseudopotential and G=0 limit Paolo Giannozzi
• 2024/08/22 [QE-users] Error while running convergence test on ecutwfc Md. Jahid Hasan Sagor
• 2024/08/21 [QE-users] Relax calculation stops working without any error or CRASH file Saiyed Tasnim Md Fahim
• 2024/08/21 [QE-users] Force (energy) relaxation threshold for elastic & phonon calculation: your experience aleksandr.doma--- via users
• 2024/08/20 [QE-users] pool parallelism of unfold-x 박민규
• 2024/08/20 Re: [QE-users] ELF calculation using USPP in QE 7.1 - reg Nithish Sriram MKU-SCHOLAR
• 2024/08/20 Re: [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh Yang Liu
• 2024/08/20 [QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
• 2024/08/20 Re: [QE-users] Relaxation in silicon with a divacancy Paolo Giannozzi
• 2024/08/20 [QE-users] Relaxation in silicon with a divacancy David Fernandes Machado
• 2024/08/20 Re: [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh Omar Ashour via users
• 2024/08/20 [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh Yang Liu
• 2024/08/19 [QE-users] calculating Gibbs Free Energy Melsa Rose Ducut via users
• 2024/08/19 Re: [QE-users] DVSCF files reading in case of different systems/compilers Kliavinek, Sergei
• 2024/08/19 Re: [QE-users] DVSCF files reading in case of different systems/compilers Paolo Giannozzi
• 2024/08/19 Re: [QE-users] Restarting Interrupted SCF Calculations Giuseppe Mattioli
• 2024/08/19 Re: [QE-users] Restarting Interrupted SCF Calculations Paolo Giannozzi
• 2024/08/19 [QE-users] Problems with symmetry and accuracy thermo_pw calculation aleksandr.doma--- via users
• 2024/08/19 Re: [QE-users] [SPAM] Re: Error in Phonon calculation while considering DFT-D3 corrections Husak Michal via users
• 2024/08/19 Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Ghosh, Prasenjit
• 2024/08/19 Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Ivan Carnimeo
• 2024/08/19 Re: [QE-users] Phonon calculation with DFT-D3 correction Ivan Carnimeo
• 2024/08/18 Re: [QE-users] Restarting Interrupted SCF Calculations Ramesh Kumar Kamadurai via users
• 2024/08/18 [QE-users] Restarting Interrupted SCF Calculations wenusaras
• 2024/08/18 Re: [QE-users] ELF calculation using USPP in QE 7.1 - reg pboulet
• 2024/08/15 [QE-users] DVSCF files reading in case of different systems/compilers Kliavinek, Sergei
• 2024/08/14 Re: [QE-users] Error during dielectric constant calculation with epsilon.x Nicola Marzari via users
• 2024/08/14 Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Ghosh, Prasenjit
• 2024/08/14 Re: [QE-users] Silicon gap vs. temperature David Fernandes Machado
• 2024/08/14 Re: [QE-users] Error during dielectric constant calculation with epsilon.x Lorenzo Paulatto
• 2024/08/14 [QE-users] Error during dielectric constant calculation with epsilon.x Maria Francisca Coelho Queirós
• 2024/08/13 [QE-users] Band Gap Calculation at finite temperature in Large Band Gap Semiconductors using cp.x Vinay Maithani
• 2024/08/13 Re: [QE-users] Phonon calculation with DFT-D3 correction Sayandeep GHOSH
• 2024/08/13 [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Sayandeep GHOSH
• 2024/08/13 Re: [QE-users] Silicon gap vs. temperature Md. Jahid Hasan Sagor
• 2024/08/13 [QE-users] Silicon gap vs. temperature David Fernandes Machado
• 2024/08/12 [QE-users] [SPAM] Re: Error in routine postproc (pp.x) Paolo Giannozzi
• 2024/08/11 [QE-users] [SPAM] Error in routine postproc (pp.x) Suraj P
• 2024/08/11 Re: [QE-users] Puzzle in calculate bandstructure Vahid Askarpour
• 2024/08/11 [QE-users] Puzzle in calculate bandstructure wangzongyi via users
• 2024/08/11 Re: [QE-users] Nickel slab not converging with SSSP efficiency. Kazume NISHIDATE
• 2024/08/09 [QE-users] Nickel slab not converging with SSSP efficiency. EDUARDO ARIEL MENENDEZ PROUPIN
• 2024/08/08 [QE-users] Nickel slab not converging with SSSP efficiency. Tom Demeyere via users
• 2024/08/06 [QE-users] Assistance Required for Memory Allocation Error in SCF Calculation MOSES NTSIFUL
• 2024/08/05 [QE-users] Questions on obtaining Hubbard U and J by linear response ZHANG Yichi
• 2024/08/04 [QE-users] To the OneAPI MPI user Kazume NISHIDATE
• 2024/08/02 Re: [QE-users] Help for compilation with Nvidia HPC SDK Mauro Francesco Sgroi via users
• 2024/08/02 Re: [QE-users] Help for compilation with Nvidia HPC SDK Fabrizio Ferrari Ruffino
• 2024/08/02 Re: [QE-users] GPU version gives different result from CPU version Ivan Carnimeo
• 2024/08/02 Re: [QE-users] GPU version gives different result from CPU version Ivan Carnimeo
• 2024/08/02 Re: [QE-users] Help for compilation with Nvidia HPC SDK Mauro Francesco Sgroi via users
• 2024/08/02 Re: [QE-users] Help for compilation with Nvidia HPC SDK Fabrizio Ferrari Ruffino
• 2024/08/02 [QE-users] error reading input namelist -- d3hess.x marco infantino
• 2024/08/02 [QE-users] Help for compilation with Nvidia HPC SDK Mauro Francesco Sgroi via users
• 2024/08/01 [QE-users] issue with fermi level value Bhargab Kakati
• 2024/08/01 [QE-users] [SPAM] Re: GPU version gives different result from CPU version Shimin ZHANG via users
• 2024/08/01 [QE-users] Problem with the matrix wangzongyi via users
• 2024/08/01 [QE-users] Relax calculation of organic molecule adsorbed on metal surface Suraj P
• 2024/07/30 [QE-users] Junior Research Fellow post available in the field of ab-initio excitons Sitangshu Bhattacharya
• 2024/07/30 [QE-users] Internal error, cannot bracket Ef in adsorption calculation a.pramos
• 2024/07/30 Re: [QE-users] GPU version gives different result from CPU version Ivan Carnimeo
• 2024/07/29 [QE-users] [SPAM] Re: GPU version gives different result from CPU version Shimin ZHANG via users
• 2024/07/29 [QE-users] [SPAM] Re: GPU version gives different result from CPU version Shimin ZHANG via users
• 2024/07/29 Re: [QE-users] GPU version gives different result from CPU version Omar A. Ashour via users
• 2024/07/29 [QE-users] GPU version gives different result from CPU version Shimin ZHANG via users
• 2024/07/26 [QE-users] Query about porting QE on Ponte Vecchio architecture Ruben Oscar WEHT via users
• 2024/07/26 Re: [QE-users] Incosistent energy contributions for 2D system Lenz Fiedler
• 2024/07/25 Re: [QE-users] Empty dynamical matrices files Soham Ghosh
• 2024/07/25 [QE-users] Supercell for big G-type antiferromagnetic unit cell Tarek
• 2024/07/25 [QE-users] About a buffer overflow problem ky78maxi
• 2024/07/25 Re: [QE-users] Incosistent energy contributions for 2D system Paolo Giannozzi
• 2024/07/25 [QE-users] Incosistent energy contributions for 2D system Lenz Fiedler
• 2024/07/24 Re: [QE-users] big difference between scf fermi energy and nscf fermi energy Paolo Giannozzi
• 2024/07/24 [QE-users] Understanding the displacement vector given in pattern.xml files produced by ph.x Bushra Ashraf
• 2024/07/24 [QE-users] big difference between scf fermi energy and nscf fermi energy Yang Liu
• 2024/07/24 [QE-users] big difference between scf fermi energy and nscf fermi energy Bhargab Kakati
• 2024/07/22 [QE-users] Fatal error in PMPI_Comm_free: Invalid communicator Md. Jahid Hasan Sagor
• 2024/07/22 Re: [QE-users] users Digest, Vol 204, Issue 18 Robinson Juma Musembi
• 2024/07/22 Re: [QE-users] Pencil decomposition Ghosh, Prasenjit
• 2024/07/21 [QE-users] Pencil decomposition Suraj P
• 2024/07/21 [QE-users] Phonon calculation error. Gulshan Kumar via users
• 2024/07/19 [QE-users] Matdyn.x bands with negative frequency after a ph.x calculation Martino Napoli - [email protected]
• 2024/07/18 Re: [QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO Simon Imanuel Rombauer
• 2024/07/18 [QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO MOSES NTSIFUL
• 2024/07/18 Re: [QE-users] Errors of phonon calculations with DFT-D3 Ivan Carnimeo
• 2024/07/18 Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Lorenzo Paulatto
• 2024/07/18 Re: [QE-users] [SPAM] Re: Problem with restart_mode='restart' Lorenzo Paulatto
• 2024/07/18 [QE-users] [SPAM] Re: Problem with restart_mode='restart' Suraj P
• 2024/07/17 Re: [QE-users] Problem with restart_mode='restart' Lorenzo Paulatto
• 2024/07/17 [QE-users] Problem with restart_mode='restart' Suraj P
• 2024/07/17 Re: [QE-users] hybrid pseudopotentials dlduran
• 2024/07/17 Re: [QE-users] hybrid pseudopotentials Giuseppe Mattioli
• 2024/07/17 Re: [QE-users] hybrid pseudopotentials Matic Poberznik
• 2024/07/17 [QE-users] hybrid pseudopotentials dlduran
• 2024/07/16 Re: [QE-users] Cholesky Decomposition Error Giuseppe Mattioli
• 2024/07/16 [QE-users] Cholesky Decomposition Error Antoine Moats
• 2024/07/15 [QE-users] Convergence criterion of maximally localized Wannier function. 임용식
• 2024/07/15 Re: [QE-users] users Digest, Vol 204, Issue 12 Suraj P
• 2024/07/15 [QE-users] Error with cppp.x Anupriya Nyayban
• 2024/07/15 Re: [QE-users] dipole correction with assume isolated ESM Lucian D. Filip
• 2024/07/15 Re: [QE-users] MPI error Lorenzo Paulatto
• 2024/07/15 Re: [QE-users] MPI error Lorenzo Paulatto
• 2024/07/14 Re: [QE-users] MPI error Paolo Giannozzi
• 2024/07/14 [QE-users] MPI error Suraj P
• 2024/07/14 Re: [QE-users] dipole correction with assume isolated ESM Minoru Otani
• 2024/07/13 [QE-users] Coordination numbers algorithm anne etindele via users
• 2024/07/12 Re: [QE-users] Relaxation on LaTe3 Alejandro Lasso Castillo via users
• 2024/07/12 [QE-users] dipole correction with assume isolated ESM Lucian D. Filip
• 2024/07/11 [QE-users] (no subject) fatemeh mahmudi
• 2024/07/11 Re: [QE-users] Empty dynamical matrices files Lorenzo Paulatto
• 2024/07/11 Re: [QE-users] Empty dynamical matrices files Pietro Davide Delugas
• 2024/07/10 [QE-users] Empty dynamical matrices files Soham Ghosh
• 2024/07/09 [QE-users] How to generate average structure from an MD simulation? Md. Jahid Hasan Sagor
• 2024/07/09 Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Lorenzo Paulatto
• 2024/07/09 Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Lorenzo Paulatto
• 2024/07/09 [QE-users] [ DFT+U ] DOS for closed-shell systems Lucas Francisco Rodriguez Almeida
• 2024/07/07 [QE-users] relax with assume_isolated='2D' Lucian D. Filip
• 2024/07/06 [QE-users] Convergence issue of a 2x2x2 supercell with Ni (111) surface Suraj P
• 2024/07/04 Re: [QE-users] [SPAM] Convergence problems Pietro Davide Delugas
• 2024/07/03 [QE-users] [SPAM] Convergence problems Janiny
• 2024/07/02 Re: [QE-users] PHonon regression Pietro Davide Delugas
• 2024/07/01 [QE-users] Errors of phonon calculations with DFT-D3 jibiaoli
• 2024/07/01 Re: [QE-users] users Digest, Vol 203, Issue 22 sjang
• 2024/06/30 Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Johnson, Miles R.
• 2024/06/28 [QE-users] Input File Verification for Hydrogen Bond Analysis in QE Le, Tran T.
• 2024/06/28 Re: [QE-users] QE installation error with gpu Pietro Davide Delugas
• 2024/06/28 Re: [QE-users] QE installation error with gpu Paolo Giannozzi
• 2024/06/28 [QE-users] QE installation error with gpu sjang
• 2024/06/28 Re: [QE-users] input file format for ibrav2cell.x Paolo Giannozzi
• 2024/06/28 [QE-users] input file format for ibrav2cell.x Bhargab Kakati
• 2024/06/27 [QE-users] PHonon regression Scott Brozell
• 2024/06/27 [QE-users] bands.x stops without any CRASH file Bhargab Kakati
• 2024/06/27 Re: [QE-users] Hybrid pseudopotential Giuseppe Mattioli
• 2024/06/26 [QE-users] Hybrid pseudopotential Gulshan Kumar via users
• 2024/06/26 Re: [QE-users] magnetic moment and absolute magnetization Ing . Martin Matas
• 2024/06/26 [QE-users] magnetic moment and absolute magnetization Pooja Vyas
• 2024/06/25 [QE-users] Noncollinear DFT+U Jinyuan Wu
• 2024/06/24 [QE-users] question related to point defect zpl and delta scf method Marin Qiup
• 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
• 2024/06/23 [QE-users] Parallel calculation in two different nodes H. BOUAFIA
• 2024/06/20 [QE-users] root not converged in phonon calculation Marco Infantino
• 2024/06/20 Re: [QE-users] error in scf calculation using wyckoff positions Paolo Giannozzi
• 2024/06/19 [QE-users] Energy not decreasing when running vc-relax calculation with 'r2scan' functional 陈科帆
• 2024/06/19 Re: [QE-users] Question about dyn file in phonon calculation Md. Jahid Hasan Sagor
• 2024/06/19 [QE-users] Question about dyn file in phonon calculation Esmaeili via users
• 2024/06/18 Re: [QE-users] error in scf calculation using wyckoff positions Pooja Vyas
• 2024/06/18 Re: [QE-users] Not converging Gulshan Kumar via users
• 2024/06/18 Re: [QE-users] Not converging Chiara Cignarella via users
• 2024/06/18 [QE-users] Recompilation of ZG.f90 Md. Jahid Hasan Sagor
• 2024/06/18 Re: [QE-users] Recompilation of ZG.f90 Md. Jahid Hasan Sagor
• 2024/06/18 Re: [QE-users] pp.x caused an error when treating hdf5 files Pietro Davide Delugas
• 2024/06/18 [QE-users] Not converging Gulshan Kumar via users
• 2024/06/18 Re: [QE-users] error in scf calculation using wyckoff positions Paolo Giannozzi
• 2024/06/18 Re: [QE-users] How to fix "ps-label wrong?" error in ld1.x code Giuseppe Mattioli
• 2024/06/18 [QE-users] How to fix "ps-label wrong?" error in ld1.x code 陈科帆
• 2024/06/18 [QE-users] error in scf calculation using wyckoff positions Pooja Vyas
• 2024/06/17 [QE-users] (no subject) Pooja Vyas
• 2024/06/17 [QE-users] pp.x caused an error when treating hdf5 files ＺＨＡＮＧＤＡＰＥＮＧ
• 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
• 2024/06/17 Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure Stefano Baroni
• 2024/06/17 [QE-users] discontinuities in phonon band and 2D phonon bandstructure EDUARDO ARIEL MENENDEZ PROUPIN
• 2024/06/17 Re: [QE-users] calculation of Coulomb and exchange integrals in QE Ivan Carnimeo
• 2024/06/17 Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure Lorenzo Paulatto
• 2024/06/17 [QE-users] Puzzle in using Wannier90 to compare with the result obtained by qe7.3 wangzongyi via users
• 2024/06/17 [QE-users] R: calculation of Coulomb and exchange integrals in QE Buccella Giacomo (RSE)
• 2024/06/14 [QE-users] Hubbard error in ph.x Weng, Shih-Han
• 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
• 2024/06/14 [QE-users] calculation of Coulomb and exchange integrals in QE Daniel Hernangomez Perez
• 2024/06/14 Re: [QE-users] HP.x does not produce Chi files if computing Q-points separately Matteo Cococcioni
• 2024/06/13 [QE-users] different values of total and absolute magnetization for ferromagnetic Fe Pooja Vyas
• 2024/06/13 Re: [QE-users] Explanation of Interatomic force constant file Md. Jahid Hasan Sagor
• 2024/06/13 [QE-users] HP.x does not produce Chi files if computing Q-points separately O'Brien, Christopher John via users
• 2024/06/13 Re: [QE-users] Explanation of Interatomic force constant file Lorenzo Paulatto
• 2024/06/13 Re: [QE-users] Explanation of Interatomic force constant file Lorenzo Paulatto
• 2024/06/13 [QE-users] Explanation of Interatomic force constant file Md. Jahid Hasan Sagor
• 2024/06/13 [QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab 启明 via users
• 2024/06/12 Re: [QE-users] Relaxation on LaTe3 Paolo Giannozzi
• 2024/06/12 Re: [QE-users] Relaxation on LaTe3 Md. Jahid Hasan Sagor
• 2024/06/12 Re: [QE-users] Relaxation on LaTe3 Alejandro Lasso Castillo via users
• 2024/06/12 Re: [QE-users] Relaxation on LaTe3 Chiara Cignarella via users
• 2024/06/12 [QE-users] Relaxation on LaTe3 Alejandro Lasso Castillo via users
• 2024/06/12 [QE-users] Problem with memory in pw2wannier90.x Ireneusz Buganski
• 2024/06/11 Re: [QE-users] 回复: Pw.x Cell_factor issue Lorenzo Paulatto
• 2024/06/11 [QE-users] 回复: Pw.x Cell_factor issue Guo, Mr Yiming (Bill) Guo
• 2024/06/11 Re: [QE-users] Pw.x Cell_factor issue Lorenzo Paulatto
• 2024/06/11 [QE-users] Pw.x Cell_factor issue Guo, Mr Yiming (Bill) Guo
• 2024/06/11 [QE-users] Pw.x Cell_factor issue Guo, Mr Yiming (Bill) Guo
• 2024/06/11 Re: [QE-users] Lattice parameters at finite temperature Md. Jahid Hasan Sagor
• 2024/06/08 Re: [QE-users] Lattice parameters at finite temperature Kazume NISHIDATE
• 2024/06/08 [QE-users] Lattice parameters at finite temperature Md. Jahid Hasan Sagor
• 2024/06/08 Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material Eesha Sanjay Andharia
• 2024/06/05 Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U Kazume NISHIDATE
• 2024/06/05 [QE-users] Hubbard_l not set in init_hubbard (1) from bands.x Lambertson, Evan
• 2024/06/05 Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U Kazume NISHIDATE
• 2024/06/05 [QE-users] Segmentation fault in qe-7.3 with DFT+U Angus Gentles via users

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