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• 2024/12/05 Re: [QE-users] Finite Size Corrections and Potential Alignment Nicola Marzari via users
• 2024/12/05 [QE-users] Finite Size Corrections and Potential Alignment Dipta Suryya Mahanta via users
• 2024/12/05 Re: [QE-users] Issue with ACE potentail in XAS calculation using hse functional Ishiyama , Takahisa_石山 貴久
• 2024/12/05 Re: [QE-users] Issue with ACE potentail in XAS calculation using hse functional Paolo Giannozzi
• 2024/12/05 Re: [QE-users] strange error in ESM calculation Paolo Giannozzi
• 2024/12/04 Re: [QE-users] List of libxc functionals and their IDs Paolo Giannozzi
• 2024/12/04 [QE-users] List of libxc functionals and their IDs Akhil g.nair via users
• 2024/12/04 [QE-users] Detecting all symmetry operations in AFM systems DIRK, PAUL
• 2024/12/04 Re: [QE-users] How to specified the occupancies for all bands and K points? Paolo Giannozzi
• 2024/12/04 Re: [QE-users] Compilation of qe-7.3.1 with oneAPI 2025 Paolo Giannozzi
• 2024/12/04 [QE-users] Compilation of qe-7.3.1 with oneAPI 2025 ALFONSO GALLO BUENO
• 2024/12/03 [QE-users] strange error in ESM calculation Lucian D. Filip
• 2024/12/03 [QE-users] How to specified the occupancies for all bands and K points? [email protected]
• 2024/12/02 Re: [QE-users] Issue with ACE potentail in XAS calculation using hse functional Ishiyama , Takahisa_石山 貴久
• 2024/12/01 Re: [QE-users] Issue with ACE potentail in XAS calculation using hse functional Paolo Giannozzi
• 2024/12/01 [QE-users] Issue with ACE potentail in XAS calculation using hse functional Ishiyama , Takahisa_石山 貴久
• 2024/11/27 Re: [QE-users] ph.x computes epsilon even if explicitly not requested? Lorenzo Paulatto
• 2024/11/27 [QE-users] ph.x computes epsilon even if explicitly not requested? Lorenzo Bastonero
• 2024/11/20 [QE-users] Ekinc is zero when running CPMD simulation Jiaming LI 李嘉明
• 2024/11/15 Re: [QE-users] Magnetic force theorem in DFT+U formalism Saritas, Kayahan via users
• 2024/11/15 Re: [QE-users] Magnetic force theorem in DFT+U formalism Timrov Iurii
• 2024/11/14 Re: [QE-users] (no subject) Paolo Giannozzi
• 2024/11/13 [QE-users] Magnetic force theorem in DFT+U formalism Saritas, Kayahan via users
• 2024/11/13 [QE-users] (no subject) fatemeh mahmudi
• 2024/11/13 Re: [QE-users] [pseudopotential convergence] Lorenzo Paulatto
• 2024/11/13 Re: [QE-users] [pseudopotential convergence] 박기명
• 2024/11/13 [QE-users] [pseudopotential convergence] 박기명
• 2024/11/12 [QE-users] HSE calculation on two different machines: OK with QE-7.3.1, charge error with QE-7.2.2 Thierry JOLICOEUR
• 2024/11/11 [QE-users] Inconsistentcy in eband values with NSCF+SOC calculations using pw.x Yashika Gautam via users
• 2024/11/11 [QE-users] assistance with reproducing XAS calculation Ishiyama , Takahisa_石山 貴久
• 2024/11/11 [QE-users] Thomas-Fermi Screeing and Friedel Oscillation KRISHNENDU MUKHERJEE via users
• 2024/11/09 Re: [QE-users] N2 adsorption on Na surface Giuseppe Mattioli
• 2024/11/09 Re: [QE-users] N2 adsorption on Na surface Giuseppe Mattioli
• 2024/11/08 Re: [QE-users] Speed of valence electrons KRISHNENDU MUKHERJEE via users
• 2024/11/08 [QE-users] N2 adsorption on Na surface Federico Verdicchio
• 2024/11/07 Re: [QE-users] Speed of valence electrons Stefano de Gironcoli
• 2024/11/06 [QE-users] Speed of valence electrons KRISHNENDU MUKHERJEE via users
• 2024/11/06 [QE-users] [SPAM] Pencil decomposition makes phonon calculations slugish jibiaoli
• 2024/11/06 [QE-users] [SPAM] pencil decomposition makes ph calculations slugish jibiaoli
• 2024/11/05 [QE-users] Car-Parrinello - system requirements Emerson Lyra
• 2024/11/03 Re: [QE-users] Phonon calculation with QE-7.3.1 diverges upon restart Vahid Askarpour
• 2024/11/03 Re: [QE-users] Phonon calculation with QE-7.3.1 diverges upon restart Chiara Cignarella via users
• 2024/11/03 Re: [QE-users] Phonon calculation with QE-7.3.1 diverges upon restart Paolo Giannozzi
• 2024/11/03 [QE-users] Elastic constants calculation of Supercell msz248342--- via users
• 2024/11/02 [QE-users] Phonon calculation with QE-7.3.1 diverges upon restart Vahid Askarpour
• 2024/10/31 Re: [QE-users] Wrong phonon dispersion (Au) along X-K direction Md. Jahid Hasan Sagor
• 2024/10/31 Re: [QE-users] magnetic structure has larger periodicity than crystal structure Abdesalem Houari via users
• 2024/10/31 Re: [QE-users] Wrong phonon dispersion (Au) along X-K direction Lorenzo Paulatto
• 2024/10/31 Re: [QE-users] Wrong phonon dispersion (Au) along X-K direction Lorenzo Paulatto
• 2024/10/30 [QE-users] magnetic structure has larger periodicity than crystal structure Johnson, Miles R.
• 2024/10/29 [QE-users] Question about the relations between Raman activities and Raman intensities dynmat.x Thermo Boltzmann via users
• 2024/10/29 Re: [QE-users] [QE-GPU] GPU runs significantly slower than CPU runs. Paolo Giannozzi
• 2024/10/29 Re: [QE-users] [QE-GPU] GPU runs significantly slower than CPU runs. Dyer, Brock
• 2024/10/28 Re: [QE-users] [QE-GPU] GPU runs significantly slower than CPU runs. Paolo Giannozzi
• 2024/10/27 Re: [QE-users] pp.x does not appear to recognize all atoms in the cell Vahid Askarpour
• 2024/10/27 Re: [QE-users] pp.x does not appear to recognize all atoms in the cell Paolo Giannozzi
• 2024/10/26 [QE-users] pp.x does not appear to recognize all atoms in the cell Vahid Askarpour
• 2024/10/25 Re: [QE-users] Supercell Relaxation for Perovskite compound Giovanni Cantele
• 2024/10/25 [QE-users] Supercell Relaxation for Perovskite compound Hüseyin Yasin Uzunok via users
• 2024/10/25 [QE-users] [QE-GPU] GPU runs significantly slower than CPU runs. Dyer, Brock
• 2024/10/23 [QE-users] inquiry about gaussian broadening in xspectra.x Ishiyama , Takahisa_石山 貴久
• 2024/10/22 Re: [QE-users] Where to get HGH-NLCC pseudopotential? yike.huang--- via users
• 2024/10/22 Re: [QE-users] Where to get HGH-NLCC pseudopotential? Krack Matthias
• 2024/10/22 Re: [QE-users] Where to get HGH-NLCC pseudopotential? yike.huang--- via users
• 2024/10/22 Re: [QE-users] Where to get HGH-NLCC pseudopotential? Pietro Davide Delugas
• 2024/10/21 Re: [QE-users] Where to get HGH-NLCC pseudopotential? yike.huang via users
• 2024/10/21 Re: [QE-users] Where to get HGH-NLCC pseudopotential? Nicola Marzari via users
• 2024/10/21 [QE-users] Where to get HGH-NLCC pseudopotential? yike.huang via users
• 2024/10/18 Re: [QE-users] How to find magnitude of k (wave vector) in hexagonal lattice cell(graphene)? Giovanni Cantele
• 2024/10/17 [QE-users] How to find magnitude of k (wave vector) in hexagonal lattice cell(graphene)? Md. Jahid Hasan Sagor
• 2024/10/17 [QE-users] To calculate the formation energy of substitutional metal dopant in a system with metal vacancy - reg Nithish Sriram MKU-SCHOLAR
• 2024/10/16 Re: [QE-users] Assistance with Plotting Individual Spin Channels of Molecular Orbitals in Transition Metal-Porphyrin System Giovanni Cantele
• 2024/10/16 Re: [QE-users] The orbitals of a hydrogen atom Toshiharu Higuchi via users
• 2024/10/15 [QE-users] Assistance with Plotting Individual Spin Channels of Molecular Orbitals in Transition Metal-Porphyrin System Prem Prakash Sahu
• 2024/10/15 Re: [QE-users] users Digest, Vol 207, Issue 11 Toshiharu Higuchi via users
• 2024/10/15 Re: [QE-users] ESM error Minoru Otani
• 2024/10/15 Re: [QE-users] Large time lag post software upgradation in HPC system Niharika Joshi
• 2024/10/15 Re: [QE-users] Large time lag post software upgradation in HPC system Pietro Davide Delugas
• 2024/10/15 [QE-users] Large time lag post software upgradation in HPC system Niharika Joshi
• 2024/10/14 Re: [QE-users] {Disarmed} projwfc namelist error Paolo Giannozzi
• 2024/10/14 [QE-users] {Disarmed} projwfc namelist error Ben Gade via users
• 2024/10/14 Re: [QE-users] Reduced mass? Andrii Shyichuk via users
• 2024/10/14 Re: [QE-users] Problem occurred in test-suite after build. Lorenzo Paulatto
• 2024/10/14 Re: [QE-users] Problem occurred in test-suite after build. Paolo Giannozzi
• 2024/10/14 Re: [QE-users] Reduced mass? Pietro Davide Delugas
• 2024/10/14 Re: [QE-users] users Digest, Vol 207, Issue 11 Kazume NISHIDATE
• 2024/10/14 Re: [QE-users] users Digest, Vol 207, Issue 11 Toshiharu Higuchi via users
• 2024/10/13 Re: [QE-users] The orbitals of a hydrogen atom Paolo Giannozzi
• 2024/10/13 Re: [QE-users] The orbitals of a hydrogen atom Toshiharu Higuchi via users
• 2024/10/13 Re: [QE-users] epw.x has not been installed. Paolo Giannozzi
• 2024/10/13 [QE-users] epw.x has not been installed. 이건우
• 2024/10/12 Re: [QE-users] The orbitals of a hydrogen atom Kazume NISHIDATE
• 2024/10/12 Re: [QE-users] The orbitals of a hydrogen atom Paolo Giannozzi
• 2024/10/11 Re: [QE-users] The orbitals of a hydrogen atom Toshiharu Higuchi via users
• 2024/10/11 [QE-users] Reduced mass? Andrii Shyichuk via users
• 2024/10/11 Re: [QE-users] The orbitals of a hydrogen atom Lorenzo Paulatto
• 2024/10/11 Re: [QE-users] The orbitals of a hydrogen atom Pietro Davide Delugas
• 2024/10/11 Re: [QE-users] The orbitals of a hydrogen atom Toshiharu Higuchi via users
• 2024/10/11 Re: [QE-users] Example of ESM-RISM do not work with gnu-QE installation but with oneapi-intel-QE works. Paolo Giannozzi
• 2024/10/10 [QE-users] Example of ESM-RISM do not work with gnu-QE installation but with oneapi-intel-QE works. ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/10/10 Re: [QE-users] The orbitals of a hydrogen atom ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/10/10 Re: [QE-users] Questios about vc-relax in DFT U+V Timrov Iurii
• 2024/10/09 [QE-users] The orbitals of a hydrogen atom Toshiharu Higuchi via users
• 2024/10/09 [QE-users] Questios about vc-relax in DFT U+V ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/10/05 [QE-users] Question about Superconducting Properties using lambda.x Manish Kumar
• 2024/10/05 [QE-users] [Difficulty non-collinear magnetic order convergence] 박기명
• 2024/10/04 [QE-users] Problem occurred in test-suite after build. 이건우
• 2024/10/03 [QE-users] Bugs in cp.x from QE 7.2 affecting stresses calculated with US pseudos and CG RABONE Jeremy
• 2024/10/02 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
• 2024/10/02 Re: [QE-users] Gw assisted relaxation calculation Giuseppe Mattioli
• 2024/10/01 [QE-users] Gw assisted relaxation calculation Johnson, Miles R.
• 2024/10/01 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
• 2024/10/01 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/10/01 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Lorenzo Bastonero
• 2024/10/01 [QE-users] [SPAM] How to change spin-orbit coupling strength 박기명
• 2024/09/30 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/09/30 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
• 2024/09/30 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Giuseppe Mattioli
• 2024/09/30 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
• 2024/09/27 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/09/27 [QE-users] Error in q2r.x Md. Jahid Hasan Sagor
• 2024/09/27 Re: [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? Timrov Iurii
• 2024/09/26 [QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation? ROBERT MIKHAIL GUZMAN ARELLANO via users
• 2024/09/24 Re: [QE-users] Regarding query on DOS/Bands calculation Giovanni Cantele
• 2024/09/24 Re: [QE-users] QE-GPU Running Error Pietro Davide Delugas
• 2024/09/24 [QE-users] QE-GPU Running Error Hazra, Shilpa
• 2024/09/24 [QE-users] QE-GPU Running Error Hazra, Shilpa
• 2024/09/24 [QE-users] Regarding query on DOS/Bands calculation BINOY CHANDRA DEY via users
• 2024/09/19 Re: [QE-users] Doubt regarding choice of conv_thr Nicola Marzari via users
• 2024/09/19 [QE-users] Doubt regarding choice of conv_thr Vinay Maithani
• 2024/09/19 [QE-users] [SPAM] Re: Re: Re: Re: Assistance with Convergence Issues of Surface Calculations Paolo Giannozzi
• 2024/09/18 [QE-users] Relaxation: bfgs failed after 4 scf cycles and 3 bfgs steps, convergence not achieved aleksandr.doma--- via users
• 2024/09/18 [QE-users] [SPAM] Re: Re: Re: Assistance with Convergence Issues of Surface Calculations Vinay Maithani
• 2024/09/17 Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed" Nagy Gergely Norbert
• 2024/09/16 Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed" Paolo Giannozzi
• 2024/09/15 [QE-users] Error in neb.x - double free or corruption Suraj P
• 2024/09/09 [QE-users] [SPAM] Re: AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit Paolo Giannozzi
• 2024/09/09 [QE-users] parallel parameter in qe Marin via users
• 2024/09/09 Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
• 2024/09/09 [QE-users] [SPAM] AW: AW: Fourier Transform of Local Pseudopotential and G=0 limit Erik Schultheis via users
• 2024/09/07 Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
• 2024/09/07 Re: [QE-users] Convergence issue in relaxation calculation Omar A. Ashour via users
• 2024/09/07 Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
• 2024/09/06 [QE-users] Inquiry on Allocating 50 GB of Scratch Space for Quantum Espresso Calculations MOSES NTSIFUL
• 2024/09/06 [QE-users] Guidance on Band Structure Calculation with HSE Hybrid Functional MOSES NTSIFUL
• 2024/09/05 Re: [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
• 2024/09/05 [QE-users] Possible error in documentation of matdyn.x (v 7.3.1) Ghosh, Prasenjit
• 2024/09/05 [QE-users] [SPAM] Re: Re: Assistance with Convergence Issues of Surface Calculations Giuseppe Mattioli
• 2024/09/05 Re: [QE-users] Convergence issue in relaxation calculation sogenyi
• 2024/09/05 [QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations Vinay Maithani
• 2024/09/05 Re: [QE-users] d3hess.x runs out of memory Paolo Giannozzi
• 2024/09/05 Re: [QE-users] d3hess.x runs out of memory Paolo Giannozzi
• 2024/09/05 [QE-users] The produced xsf files cannot be open by xcrysden jibiaoli
• 2024/09/04 [QE-users] Convergence issue in relaxation calculation Bhargab Kakati
• 2024/09/04 [QE-users] [SPAM] Re: Assistance with Convergence Issues of Surface Calculations Giuseppe Mattioli
• 2024/09/04 [QE-users] (no subject) fatemeh mahmudi
• 2024/09/04 [QE-users] How do I optimize the cutoff energy for the wave function and the cutoff kinetic energy for the density? fatemeh mahmudi
• 2024/09/04 [QE-users] [SPAM] Assistance with Convergence Issues of Surface Calculations Vinay Maithani
• 2024/09/03 [QE-users] d3hess.x runs out of memory Jan-Benedikt Weiss
• 2024/09/03 [QE-users] Negative values showing in real part of dielectric function of Silicon Md. Jahid Hasan Sagor
• 2024/09/02 Re: [QE-users] Bulk modulus and Total energy MgH2 Paolo Giannozzi
• 2024/09/02 [QE-users] Bulk modulus and Total energy MgH2 RAQUEL YANES RODRIGUEZ
• 2024/09/01 Re: [QE-users] Why is the Dirac point of the pristine graphene above the Fermi level through the calculation with Quantum Espresso? Lorenzo Paulatto
• 2024/09/01 [QE-users] Why is the Dirac point of the pristine graphene above the Fermi level through the calculation with Quantum Espresso? 宋克楠
• 2024/08/30 Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Kazume NISHIDATE
• 2024/08/30 Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
• 2024/08/30 Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Guru Ji via users
• 2024/08/30 Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Giovanni Cantele
• 2024/08/30 Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
• 2024/08/30 Re: [QE-users] Run PW/example10 Boyang Zheng
• 2024/08/30 Re: [QE-users] Run PW/example10 Lorenzo Bastonero
• 2024/08/30 Re: [QE-users] Run PW/example10 Boyang Zheng
• 2024/08/30 Re: [QE-users] Adsorption calculation using Quantum ESPRESSO Lorenzo Paulatto
• 2024/08/30 [QE-users] Adsorption calculation using Quantum ESPRESSO Akhil g.nair via users
• 2024/08/30 Re: [QE-users] Properly linking Environ3.0 module to QE v7.0 Paolo Giannozzi
• 2024/08/30 Re: [QE-users] Wrong classes for C_6v Paolo Giannozzi
• 2024/08/30 Re: [QE-users] Run PW/example10 Paolo Giannozzi
• 2024/08/30 Re: [QE-users] Fwd: Termination of magnetic calulations Paolo Giannozzi
• 2024/08/29 [QE-users] Fwd: Termination of magnetic calulations Microsoft.com team
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Stefano Baroni
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Lorenzo Paulatto
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Lorenzo Paulatto
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
• 2024/08/29 Re: [QE-users] Pseudopotential to approximate a free electron? Lorenzo Paulatto
• 2024/08/29 [QE-users] Pseudopotential to approximate a free electron? Alex Kirkpatrick
• 2024/08/28 [QE-users] Run PW/example10 Boyang Zheng
• 2024/08/28 [QE-users] Error in routine spinor (1) wangzongyi via users
• 2024/08/28 [QE-users] Negative phonon frequency Artur Durajski via users
• 2024/08/27 Re: [QE-users] Error with libmbd QE-7.3.1 Paolo Giannozzi
• 2024/08/27 [QE-users] Error with libmbd QE-7.3.1 Kevin Allen
• 2024/08/26 Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Lorenzo Paulatto
• 2024/08/26 [QE-users] Properly linking Environ3.0 module to QE v7.0 Tucker Allen via users
• 2024/08/26 Re: [QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations Paolo Giannozzi
• 2024/08/26 Re: [QE-users] Error while using PWTK Matic Poberznik
• 2024/08/26 Re: [QE-users] S matrix not positive - MgH2 system Paolo Giannozzi
• 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

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