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• • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Giuseppe Mattioli
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Lorenzo Bastonero
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
  • Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
• [QE-users] QE-GPU Running Error Hazra, Shilpa
  • [QE-users] QE-GPU Running Error Hazra, Shilpa
  • Re: [QE-users] QE-GPU Running Error Pietro Davide Delugas
• [QE-users] Regarding query on DOS/Bands calculation BINOY CHANDRA DEY via users
  • Re: [QE-users] Regarding query on DOS/Bands calculation Giovanni Cantele
• [QE-users] Doubt regarding choice of conv_thr Vinay Maithani
  • Re: [QE-users] Doubt regarding choice of conv_thr Nicola Marzari via users
• [QE-users] Relaxation: bfgs failed after 4 scf cycles and 3 bfgs steps, convergence not achieved aleksandr.doma--- via users
• Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed" Paolo Giannozzi
  • Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed" Nagy Gergely Norbert
• [QE-users] Error in neb.x - double free or corruption Suraj P
• [QE-users] parallel parameter in qe Marin via users
• [QE-users] Inquiry on Allocating 50 GB of Scratch Space for Quantum Espresso Calculations MOSES NTSIFUL
• [QE-users] Guidance on Band Structure Calculation with HSE Hybrid Functional MOSES NTSIFUL
• [QE-users] Possible error in documentation of matdyn.x (v 7.3.1) Ghosh, Prasenjit
• [QE-users] The produced xsf files cannot be open by xcrysden jibiaoli
• [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
  • Re: [QE-users] Convergence issue in relaxation calculation sogenyi
  • Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
  • Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
  • Re: [QE-users] Convergence issue in relaxation calculation Omar A. Ashour via users
  • Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
  • Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
• [QE-users] How do I optimize the cutoff energy for the wave function and the cutoff kinetic energy for the density? fatemeh mahmudi
• [QE-users] [SPAM] Assistance with Convergence Issues of Surface Calculations Vinay Maithani
  • [QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations Giuseppe Mattioli
  • [QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations Vinay Maithani
  • [QE-users] [SPAM] Re: Re: Assistance with Convergence Issues of Surface Calculations Giuseppe Mattioli
  • [QE-users] [SPAM] Re: Re: Re: Assistance with Convergence Issues of Surface Calculations Vinay Maithani
  • [QE-users] [SPAM] Re: Re: Re: Re: Assistance with Convergence Issues of Surface Calculations Paolo Giannozzi
• [QE-users] d3hess.x runs out of memory Jan-Benedikt Weiss
  • Re: [QE-users] d3hess.x runs out of memory Paolo Giannozzi
  • Re: [QE-users] d3hess.x runs out of memory Paolo Giannozzi
• [QE-users] Negative values showing in real part of dielectric function of Silicon Md. Jahid Hasan Sagor
• [QE-users] Bulk modulus and Total energy MgH2 RAQUEL YANES RODRIGUEZ
  • Re: [QE-users] Bulk modulus and Total energy MgH2 Paolo Giannozzi
• [QE-users] Why is the Dirac point of the pristine graphene above the Fermi level through the calculation with Quantum Espresso? 宋克楠
  • Re: [QE-users] Why is the Dirac point of the pristine graphene above the Fermi level through the calculation with Quantum Espresso? Lorenzo Paulatto
• [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Lorenzo Paulatto
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Giovanni Cantele
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Guru Ji via users
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Kazume NISHIDATE
  • Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
• Re: [QE-users] Wrong classes for C_6v Paolo Giannozzi
• [QE-users] Fwd: Termination of magnetic calulations Microsoft.com team
  • Re: [QE-users] Fwd: Termination of magnetic calulations Paolo Giannozzi
• [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
  • Re: [QE-users] Pseudopotential to approximate a free electron? Lorenzo Paulatto
  • Re: [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
  • Re: [QE-users] Pseudopotential to approximate a free electron? Lorenzo Paulatto
  • Re: [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
  • Re: [QE-users] Pseudopotential to approximate a free electron? Lorenzo Paulatto
  • Re: [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
  • Re: [QE-users] Pseudopotential to approximate a free electron? Stefano Baroni
• [QE-users] Run PW/example10 Boyang Zheng
  • Re: [QE-users] Run PW/example10 Paolo Giannozzi
  • Re: [QE-users] Run PW/example10 Boyang Zheng
  • Re: [QE-users] Run PW/example10 Lorenzo Bastonero
  • Re: [QE-users] Run PW/example10 Boyang Zheng
• [QE-users] Error in routine spinor (1) wangzongyi via users
• [QE-users] Negative phonon frequency Artur Durajski via users
• [QE-users] Error with libmbd QE-7.3.1 Kevin Allen
  • Re: [QE-users] Error with libmbd QE-7.3.1 Paolo Giannozzi
• [QE-users] Properly linking Environ3.0 module to QE v7.0 Tucker Allen via users
  • Re: [QE-users] Properly linking Environ3.0 module to QE v7.0 Paolo Giannozzi
• Re: [QE-users] Error while using PWTK Matic Poberznik
• [QE-users] S matrix not positive - MgH2 system RAQUEL YANES RODRIGUEZ
  • Re: [QE-users] S matrix not positive - MgH2 system Paolo Giannozzi
• [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Barry (Yangtao) Li
  • Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Erik Schultheis via users
  • Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Paolo Giannozzi
  • Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Lorenzo Paulatto
• [QE-users] ELF calculation using QE 7.1 - reg Nithish Sriram MKU-SCHOLAR
• [QE-users] Error while running convergence test on ecutwfc Md. Jahid Hasan Sagor
• [QE-users] Relax calculation stops working without any error or CRASH file Saiyed Tasnim Md Fahim
• [QE-users] Force (energy) relaxation threshold for elastic & phonon calculation: your experience aleksandr.doma--- via users
• [QE-users] pool parallelism of unfold-x 박민규
• [QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
  • [QE-users] [SPAM] Re: Fourier Transform of Local Pseudopotential and G=0 limit Paolo Giannozzi
  • [QE-users] [SPAM] AW: Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
  • [QE-users] [SPAM] AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
  • [QE-users] [SPAM] Re: AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit Paolo Giannozzi
  • Re: [QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
  • Re: [QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit Paolo Giannozzi
• [QE-users] Relaxation in silicon with a divacancy David Fernandes Machado
  • Re: [QE-users] Relaxation in silicon with a divacancy Paolo Giannozzi
• [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh Yang Liu
  • Re: [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh Omar Ashour via users
  • Re: [QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh Yang Liu
• [QE-users] calculating Gibbs Free Energy Melsa Rose Ducut via users
• [QE-users] Problems with symmetry and accuracy thermo_pw calculation aleksandr.doma--- via users
• [QE-users] Restarting Interrupted SCF Calculations wenusaras
  • Re: [QE-users] Restarting Interrupted SCF Calculations Ramesh Kumar Kamadurai via users
  • Re: [QE-users] Restarting Interrupted SCF Calculations Paolo Giannozzi
  • Re: [QE-users] Restarting Interrupted SCF Calculations Giuseppe Mattioli
• Re: [QE-users] ELF calculation using USPP in QE 7.1 - reg pboulet
  • Re: [QE-users] ELF calculation using USPP in QE 7.1 - reg Nithish Sriram MKU-SCHOLAR
• [QE-users] DVSCF files reading in case of different systems/compilers Kliavinek, Sergei
  • Re: [QE-users] DVSCF files reading in case of different systems/compilers Paolo Giannozzi
  • Re: [QE-users] DVSCF files reading in case of different systems/compilers Kliavinek, Sergei
• [QE-users] Error during dielectric constant calculation with epsilon.x Maria Francisca Coelho Queirós
  • Re: [QE-users] Error during dielectric constant calculation with epsilon.x Lorenzo Paulatto
  • Re: [QE-users] Error during dielectric constant calculation with epsilon.x Nicola Marzari via users
• [QE-users] Band Gap Calculation at finite temperature in Large Band Gap Semiconductors using cp.x Vinay Maithani
• [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Sayandeep GHOSH
  • Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Ghosh, Prasenjit
  • Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Ivan Carnimeo
  • Re: [QE-users] Error in Phonon calculation while considering DFT-D3 corrections Ghosh, Prasenjit
  • Re: [QE-users] [SPAM] Re: Error in Phonon calculation while considering DFT-D3 corrections Husak Michal via users
• [QE-users] Silicon gap vs. temperature David Fernandes Machado
  • Re: [QE-users] Silicon gap vs. temperature Md. Jahid Hasan Sagor
  • Re: [QE-users] Silicon gap vs. temperature David Fernandes Machado
• [QE-users] [SPAM] Error in routine postproc (pp.x) Suraj P
  • [QE-users] [SPAM] Re: Error in routine postproc (pp.x) Paolo Giannozzi
• [QE-users] Puzzle in calculate bandstructure wangzongyi via users
  • Re: [QE-users] Puzzle in calculate bandstructure Vahid Askarpour
• [QE-users] Nickel slab not converging with SSSP efficiency. Tom Demeyere via users
  • Re: [QE-users] Nickel slab not converging with SSSP efficiency. Kazume NISHIDATE
  • [QE-users] Nickel slab not converging with SSSP efficiency. EDUARDO ARIEL MENENDEZ PROUPIN
• [QE-users] Assistance Required for Memory Allocation Error in SCF Calculation MOSES NTSIFUL
• [QE-users] Questions on obtaining Hubbard U and J by linear response ZHANG Yichi
• [QE-users] To the OneAPI MPI user Kazume NISHIDATE
• [QE-users] error reading input namelist -- d3hess.x marco infantino
• [QE-users] Help for compilation with Nvidia HPC SDK Mauro Francesco Sgroi via users
  • Re: [QE-users] Help for compilation with Nvidia HPC SDK Fabrizio Ferrari Ruffino
  • Re: [QE-users] Help for compilation with Nvidia HPC SDK Mauro Francesco Sgroi via users
  • Re: [QE-users] Help for compilation with Nvidia HPC SDK Fabrizio Ferrari Ruffino
  • Re: [QE-users] Help for compilation with Nvidia HPC SDK Mauro Francesco Sgroi via users
• [QE-users] issue with fermi level value Bhargab Kakati
• [QE-users] Problem with the matrix wangzongyi via users
• [QE-users] Relax calculation of organic molecule adsorbed on metal surface Suraj P
• [QE-users] Junior Research Fellow post available in the field of ab-initio excitons Sitangshu Bhattacharya
• [QE-users] Internal error, cannot bracket Ef in adsorption calculation a.pramos
• [QE-users] GPU version gives different result from CPU version Shimin ZHANG via users
  • Re: [QE-users] GPU version gives different result from CPU version Omar A. Ashour via users
  • [QE-users] [SPAM] Re: GPU version gives different result from CPU version Shimin ZHANG via users
  • [QE-users] [SPAM] Re: GPU version gives different result from CPU version Shimin ZHANG via users
  • Re: [QE-users] GPU version gives different result from CPU version Ivan Carnimeo
  • [QE-users] [SPAM] Re: GPU version gives different result from CPU version Shimin ZHANG via users
  • Re: [QE-users] GPU version gives different result from CPU version Ivan Carnimeo
  • Re: [QE-users] GPU version gives different result from CPU version Ivan Carnimeo
• [QE-users] Query about porting QE on Ponte Vecchio architecture Ruben Oscar WEHT via users
• [QE-users] Supercell for big G-type antiferromagnetic unit cell Tarek
• [QE-users] About a buffer overflow problem ky78maxi
• [QE-users] Incosistent energy contributions for 2D system Lenz Fiedler
  • Re: [QE-users] Incosistent energy contributions for 2D system Paolo Giannozzi
  • Re: [QE-users] Incosistent energy contributions for 2D system Lenz Fiedler
• [QE-users] Understanding the displacement vector given in pattern.xml files produced by ph.x Bushra Ashraf
• [QE-users] big difference between scf fermi energy and nscf fermi energy Bhargab Kakati
  • Re: [QE-users] big difference between scf fermi energy and nscf fermi energy Paolo Giannozzi
  • [QE-users] big difference between scf fermi energy and nscf fermi energy Yang Liu
• [QE-users] Fatal error in PMPI_Comm_free: Invalid communicator Md. Jahid Hasan Sagor
• Re: [QE-users] users Digest, Vol 204, Issue 18 Robinson Juma Musembi
• [QE-users] Pencil decomposition Suraj P
  • Re: [QE-users] Pencil decomposition Ghosh, Prasenjit
• [QE-users] Phonon calculation error. Gulshan Kumar via users
• [QE-users] Matdyn.x bands with negative frequency after a ph.x calculation Martino Napoli - [email protected]
• [QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO MOSES NTSIFUL
  • Re: [QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO Simon Imanuel Rombauer
• [QE-users] [SPAM] Re: Problem with restart_mode='restart' Suraj P
  • Re: [QE-users] [SPAM] Re: Problem with restart_mode='restart' Lorenzo Paulatto
• [QE-users] Problem with restart_mode='restart' Suraj P
  • Re: [QE-users] Problem with restart_mode='restart' Lorenzo Paulatto
• [QE-users] hybrid pseudopotentials dlduran
  • Re: [QE-users] hybrid pseudopotentials Matic Poberznik
  • Re: [QE-users] hybrid pseudopotentials Giuseppe Mattioli
  • Re: [QE-users] hybrid pseudopotentials dlduran
• [QE-users] Cholesky Decomposition Error Antoine Moats
  • Re: [QE-users] Cholesky Decomposition Error Giuseppe Mattioli
• [QE-users] Convergence criterion of maximally localized Wannier function. 임용식
• Re: [QE-users] users Digest, Vol 204, Issue 12 Suraj P
• [QE-users] Error with cppp.x Anupriya Nyayban
• [QE-users] MPI error Suraj P
  • Re: [QE-users] MPI error Paolo Giannozzi
  • Re: [QE-users] MPI error Lorenzo Paulatto
  • Re: [QE-users] MPI error Lorenzo Paulatto
• [QE-users] Coordination numbers algorithm anne etindele via users
• [QE-users] dipole correction with assume isolated ESM Lucian D. Filip
  • Re: [QE-users] dipole correction with assume isolated ESM Minoru Otani
  • Re: [QE-users] dipole correction with assume isolated ESM Lucian D. Filip
• [QE-users] Empty dynamical matrices files Soham Ghosh
  • Re: [QE-users] Empty dynamical matrices files Pietro Davide Delugas
  • Re: [QE-users] Empty dynamical matrices files Lorenzo Paulatto
  • Re: [QE-users] Empty dynamical matrices files Soham Ghosh
• [QE-users] How to generate average structure from an MD simulation? Md. Jahid Hasan Sagor
• Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Lorenzo Paulatto
  • Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Lorenzo Paulatto
  • Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction Lorenzo Paulatto

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