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• • Re: [QE-users] Install failure for w90 Manish Kumar
  • Re: [QE-users] Install failure for w90 Tomoya Naito
• [QE-users] SOC VC-RELAX Abiodun Odusanya
  • Re: [QE-users] SOC VC-RELAX Omar Ashour via users
  • Re: [QE-users] SOC VC-RELAX Abiodun Odusanya
• [QE-users] Inquiry Regarding the atomic displacement in Phonon Calculation zhouchao via users
• [QE-users] Difference between data file saved inside outdir Abdul Muhaymin via users
  • Re: [QE-users] Difference between data file saved inside outdir Paolo Giannozzi
• [QE-users] Binding energy and interatomic force constant KRISHNENDU MUKHERJEE
• [QE-users] which data files need to be saved for assuring reproducibility? Abdul Muhaymin via users
• [QE-users] Binding energy and interatomic force constant KRISHNENDU MUKHERJEE
  • Re: [QE-users] Binding energy and interatomic force constant Stefano Baroni
  • Re: [QE-users] Binding energy and interatomic force constant Mpayami via users
  • Re: [QE-users] Binding energy and interatomic force constant Stefano Baroni
  • Re: [QE-users] Binding energy and interatomic force constant Mpayami via users
• Re: [QE-users] open_grid.x with ibrav =4 error saramoh
• [QE-users] [SPAM] nscf calculation error Максим Кузнецов
  • Re: [QE-users] [SPAM] nscf calculation error Paolo Giannozzi
  • [QE-users] [SPAM] Re: nscf calculation error Максим Кузнецов
  • Re: [QE-users] [SPAM] nscf calculation error Paolo Giannozzi
  • Re: [QE-users] [SPAM] nscf calculation error Lorenzo Paulatto
  • [QE-users] [SPAM] Re: nscf calculation error Максим Кузнецов
• [QE-users] sfc calculation for ROY structures Nikos Galanakis
  • Re: [QE-users] sfc calculation for ROY structures Nicola Marzari via users
• [QE-users] open_grid.x with ibrav =4 error saramoh
  • Re: [QE-users] open_grid.x with ibrav =4 error Lorenzo Paulatto
• [QE-users] root not converged Karkee, Rijan via users
• [QE-users] Norm-conserving pseudopotential for In with 3 electrons in valence Wilber Muriel
• [QE-users] Phonon calculations with different parallelization Chirantan Pramanik
  • Re: [QE-users] Phonon calculations with different parallelization Paolo Giannozzi
  • Re: [QE-users] Phonon calculations with different parallelization Paolo Giannozzi
• [QE-users] Re: Fail in running koopmans Colonna Nicola
• [QE-users] Fail in running koopmans wangzongyi via users
  • [QE-users] fail in running Koopmans wangzongyi via users
  • Re: [QE-users] fail in running Koopmans Nicola Marzari via users
• [QE-users] cannot project on zero atomic wavefunctions for part of elements - PDOS calculation using r2SCAN META-GGA and HGH pseudopotential 陈科帆
• [QE-users] Convergence not achieved in 'relax' calculation PRASAD SANKALPA WANNINAYAKA
  • Re: [QE-users] Convergence not achieved in 'relax' calculation Lorenzo Paulatto
• [QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure MOSES NTSIFUL
  • Re: [QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure Stefano de Gironcoli
  • [QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure MOSES NTSIFUL
• [QE-users] sternheimer_kernel: root not converged in phonon calculation RABONE Jeremy
  • Re: [QE-users] sternheimer_kernel: root not converged in phonon calculation RABONE Jeremy
  • Re: [QE-users] sternheimer_kernel: root not converged in phonon calculation RABONE Jeremy
• [QE-users] error in produce pseudopotentials wangzongyi via users
  • Re: [QE-users] error in produce pseudopotentials Paolo Giannozzi
• [QE-users] Error regarding the installation of KGEC package in QE Jayraj Anadani
• [QE-users] Fwd: thermo_pw DOS CRASH Microsoft.com team
• [QE-users] error Muhammad Ishfaq via users
  • Re: [QE-users] error Giovanni Cantele
• [QE-users] ibrave=-12 Fariba Nazari via users
  • Re: [QE-users] ibrave=-12 Paolo Giannozzi
• [QE-users] Fwd: Problem with electric polarization calculation in quantum espresso Paolo Giannozzi
• [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Jayraj Anadani
  • Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Lorenzo Paulatto
  • Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Jayraj Anadani
  • Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Kazume NISHIDATE
  • Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Lorenzo Paulatto
  • Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Stefano de Gironcoli
  • Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x) Jayraj Anadani
• [QE-users] problems writing file Tarek Hammad
• [QE-users] XSpectra: convergence Yohei Uemura
• [QE-users] Issue downloading Quantum Espresso Nikos Galanakis
• [QE-users] projwfc.x output for magnetic anisotropy calculations using QE 6.7.0 Amar Kumar
• [QE-users] puzzle on homo higher than lumo wangzongyi via users
  • Re: [QE-users] puzzle on homo higher than lumo Paolo Giannozzi
• [QE-users] Error while NSCF calculation Akhil g.nair via users
• [QE-users] f-electron consideration in pseudopotentials Prakash Khatri
• [QE-users] open_grid.x issue wenusaras
• [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF Wilber Muriel
  • Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF Lorenzo Paulatto
  • Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF Wilber Muriel
• [QE-users] Fail to generate lead.mmn and lead.amn file wangzongyi via users
• Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed" Paolo Giannozzi
  • Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed" Vahid Askarpour
  • Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed" 임용식
• [QE-users] SCF calculation with bp functional does not converge Simon Vandewynckel
• [QE-users] Fail in using bands.x wangzongyi via users
  • Re: [QE-users] Fail in using bands.x Abiodun Odusanya
• [QE-users] Convergence not achieved Saiyed Tasnim Md Fahim
  • Re: [QE-users] Convergence not achieved Giovanni Cantele
  • Re: [QE-users] Convergence not achieved Saiyed Tasnim Md Fahim
  • Re: [QE-users] Convergence not achieved Giovanni Cantele
• [QE-users] Non-collinear calculations for MetaGGA functionals Shima Sharifi (Tyndall)
• [QE-users] Simple cubic to fcc cubic Ms. Chandrika K. via users
  • Re: [QE-users] Simple cubic to fcc cubic Ramesh Kumar Kamadurai via users
  • Re: [QE-users] Simple cubic to fcc cubic Giovanni Cantele
  • Re: [QE-users] Simple cubic to fcc cubic Stefano Baroni
  • Re: [QE-users] Simple cubic to fcc cubic Giovanni Cantele
• [QE-users] Fermi energy shift in band structure PRASAD SANKALPA WANNINAYAKA
  • Re: [QE-users] Fermi energy shift in band structure PRASAD SANKALPA WANNINAYAKA
• [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS wenusaras
  • Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS Lorenzo Paulatto
  • Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS wenusaras
• [QE-users] extraction of xas spectrum Ishiyama , Takahisa_石山 貴久
• [QE-users] Fail to run an example given in QE tutorial 2022 wangzongyi via users
  • Re: [QE-users] Fail to run an example given in QE tutorial 2022 Kazume NISHIDATE
  • Re: [QE-users] Fail to run an example given in QE tutorial 2022 wangzongyi via users
  • Re: [QE-users] Fail to run an example given in QE tutorial 2022 Simon Imanuel Rombauer
• [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Abdul Muhaymin via users
  • Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Guido Fratesi
  • Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Paolo Giannozzi
  • Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization Abdul Muhaymin via users
• [QE-users] incorporation of one into other Gulshan Kumar via users
  • Re: [QE-users] incorporation of one into other Gulshan Kumar via users
• [QE-users] atomic positions/coordinates for single molecule Tarek Hammad
  • Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule Husak Michal via users
  • Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule Microsoft.com team
  • Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule [email protected]
  • Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule [email protected]
  • Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule Kazume NISHIDATE
  • Re: [QE-users] atomic positions/coordinates for single molecule [email protected]
  • Re: [QE-users] atomic positions/coordinates for single molecule Giuseppe Mattioli
  • Re: [QE-users] atomic positions/coordinates for single molecule Tone Kokalj
• [QE-users] Nonexistent atom Error in routine read card Parvathy Parameswaran
  • Re: [QE-users] Nonexistent atom Error in routine read card Paolo Giannozzi
• [QE-users] What will be the Atomic Position of a Metallic Element at the Tetrahedral Interstitial Site of Ag2O ? MOSES NTSIFUL
• [QE-users] How and which vdWs functional to include for SOC calculation on a given 2D material Eesha Sanjay Andharia
• [QE-users] Error in restart of neb.x LIANG Xiongyi
• [QE-users] Spontaneous polarization in monolayer Bezzerga Djamel via users
• [QE-users] Fail in test cut off energy wangzongyi via users
• [QE-users] How to deal with a couple files wangzongyi via users
• [QE-users] Fail to generate my pseudopotential wangzongyi via users
  • Re: [QE-users] Fail to generate my pseudopotential Paolo Giannozzi
  • [QE-users] Magnetization in isolated Zr (PAW) Sandip Haldar
• [QE-users] optical properties with ultra-soft pseudopotential Banhi Chatterjee
• [QE-users] Confusion about the meaning of energy in the calculation of QE ground state Jiancheng Chen
  • Re: [QE-users] Confusion about the meaning of energy in the calculation of QE ground state Md. Jahid Hasan Sagor
• [QE-users] Too few bands wangzongyi via users
  • Re: [QE-users] Too few bands Laurent Pizzagalli
  • Re: [QE-users] Too few bands Giovanni Cantele
  • [QE-users] Too few bands aleksandr.doma--- via users
  • Re: [QE-users] Too few bands Giovanni Cantele
  • Re: [QE-users] Too few bands aleksandr.doma--- via users
  • Re: [QE-users] Too few bands Nicola Marzari via users
  • Re: [QE-users] Too few bands Paolo Giannozzi
• [QE-users] Si.scf wangzongyi via users
  • Re: [QE-users] Si.scf Laurent Pizzagalli
• [QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x Sitangshu Bhattacharya
• Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end Paolo Giannozzi
• [QE-users] under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
  • [QE-users] Fwd: under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
  • Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso Giovanni Cantele
  • Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
  • Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso Omar Ashour via users
  • Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso PRASAD SANKALPA WANNINAYAKA
• [QE-users] Error compiling QE 7.3 Federico Verdicchio
  • Re: [QE-users] Error compiling QE 7.3 Paolo Giannozzi
  • Re: [QE-users] Error compiling QE 7.3 Federico Verdicchio
• [QE-users] pw.x - understanding magnetization Abdul Muhaymin via users
  • Re: [QE-users] pw.x - understanding magnetization Ing . Martin Matas
• Re: [QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table Paolo Giannozzi
  • Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table Karkee, Rijan via users
  • Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table Paolo Giannozzi
• Re: [QE-users] using ESM with boundary condition "bc1" for charged slab Paolo Giannozzi
  • Re: [QE-users] using ESM with boundary condition "bc1" for charged slab Ghosh, Prasenjit
• [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 RABONE Jeremy
  • Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 Paolo Giannozzi
  • Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 Lorenzo Paulatto
  • Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 RABONE Jeremy
  • Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2 Paolo Giannozzi
• [QE-users] Imaginary frequencies away from Gamma point SiO Cristian Mauricio Rebolledo Espinoza via users
• [QE-users] problem with inversion Tarek Hammad
• [QE-users] Regarding Kband number in plot num=7 Satyasiban Dash ph19d005
• [QE-users] The phonon mode eigenvector produced by matdyn.x Elio Physics
  • Re: [QE-users] The phonon mode eigenvector produced by matdyn.x Chiara Cignarella via users
  • Re: [QE-users] The phonon mode eigenvector produced by matdyn.x Elio Physics
• [QE-users] [Webinar] The many roles of computational assistance and AI in the discovery of new molecules Minkyu Park
• [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky Simon Imanuel Rombauer
  • Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky Timrov Iurii
  • Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky Simon Imanuel Rombauer
  • Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky Simon Imanuel Rombauer
  • Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky Timrov Iurii
• [QE-users] Hubbard U Parameters in pmw.x Yin-Ying Ting
  • Re: [QE-users] Hubbard U Parameters in pmw.x Mpayami via users
  • Re: [QE-users] Hubbard U Parameters in pmw.x Timrov Iurii
• [QE-users] Issues with vc-relax for a slab Anupriya Nyayban
  • Re: [QE-users] Issues with vc-relax for a slab Anupriya Nyayban
  • Re: [QE-users] Issues with vc-relax for a slab Chirantan Pramanik
  • Re: [QE-users] Issues with vc-relax for a slab Chiara Cignarella via users
  • Re: [QE-users] Issues with vc-relax for a slab Anupriya Nyayban
  • Re: [QE-users] Issues with vc-relax for a slab Chiara Cignarella via users
  • Re: [QE-users] Issues with vc-relax for a slab Thomas Brumme
• [QE-users] Convergence problem with hydroxide RABONE Jeremy
  • Re: [QE-users] Convergence problem with hydroxide Giuseppe Mattioli
• [QE-users] Phonon calculation does not converge Chirantan Pramanik
  • Re: [QE-users] Phonon calculation does not converge Lorenzo Paulatto
  • Re: [QE-users] Phonon calculation does not converge Nicola Marzari via users
  • Re: [QE-users] Phonon calculation does not converge Chirantan Pramanik
  • Re: [QE-users] Phonon calculation does not converge Chirantan Pramanik
  • Re: [QE-users] Phonon calculation does not converge Paolo Giannozzi
• [QE-users] [SPAM] GPU and CPU jobs 526587466--- via users
  • Re: [QE-users] GPU and CPU jobs Paolo Giannozzi
• [QE-users] Target and calculated pressures Tarek Hammad
  • Re: [QE-users] Target and calculated pressures Mpayami via users
  • Re: [QE-users] Target and calculated pressures Tarek Hammad
  • Re: [QE-users] Target and calculated pressures Mpayami via users
• [QE-users] "CALL forces()" for PAW potential Does not work Mpayami via users
  • Re: [QE-users] "CALL forces()" for PAW potential Does not work Mpayami via users
• [QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x Jayraj Anadani

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