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• [QE-users] SCF Cannot Converge for Adsorption of CO on Ni111 Chao Xu via users
• [QE-users] AMS2024 release: QE integration, on-the-fly ML potentials, reaction discovery Fedor Goumans via users
• [QE-users] Reg. surface absorption energy Akhil g.nair via users
• [QE-users] ?????? [SPAM] pw.x k_points problem ???? via users
• [QE-users] [SPAM] pw.x k_points problem ???? via users
  • Re: [QE-users] [SPAM] pw.x k_points problem Paolo Giannozzi
• [QE-users] Web site issue Giovanni Cantele
• [QE-users] PAW potentials for s-block Parvathy Parameswaran
• [QE-users] hp.x - appropriate way to handle single dopant Abdul Muhaymin via users
  • Re: [QE-users] hp.x - appropriate way to handle single dopant Abdesalem Houari via users
  • Re: [QE-users] hp.x - appropriate way to handle single dopant Abdul Muhaymin via users
  • Re: [QE-users] hp.x - appropriate way to handle single dopant Abdesalem Houari via users
• [QE-users] how to choose the number of processors (-np with -npool) H. BOUAFIA
  • Re: [QE-users] how to choose the number of processors (-np with -npool) Giovanni Cantele
• [QE-users] N2 unit cell VISHVA JEET ANAND via users
  • Re: [QE-users] N2 unit cell Giovanni Cantele
• [QE-users] Problem with DFPT using SCAN Nupur Mehra
  • Re: [QE-users] Problem with DFPT using SCAN Paolo Giannozzi
  • [QE-users] QE installation with libXC Abdesalem Houari via users
  • Re: [QE-users] QE installation with libXC Paolo Giannozzi
• Re: [QE-users] users Digest, Vol 202, Issue 12 Jing Lian Ng
• [QE-users] Re - K_POINTS problem of band_interpolation.x Ivan Carnimeo
  • Re: [QE-users] Re - K_POINTS problem of band_interpolation.x 赵帅
  • Re: [QE-users] Re - K_POINTS problem of band_interpolation.x Paolo Giannozzi
  • [QE-users] Re - K_POINTS problem of band_interpolation.x Ivan Carnimeo
• [QE-users] temperature of the output electronic properties in QE Md. Jahid Hasan Sagor
  • Re: [QE-users] [SPAM] temperature of the output electronic properties in QE Husak Michal via users
  • Re: [QE-users] [SPAM] temperature of the output electronic properties in QE Md. Jahid Hasan Sagor
• [QE-users] K_POINTS problem of band_interpolation.x Shuai Zhao
• [QE-users] Feo unit sell relax VISHVA JEET ANAND via users
  • Re: [QE-users] Feo unit sell relax Ing . Martin Matas
  • Re: [QE-users] Feo unit sell relax VISHVA JEET ANAND via users
  • Re: [QE-users] Feo unit sell relax Giovanni Cantele
• [QE-users] Query about cif file VISHVA JEET ANAND via users
• [QE-users] Error in routine memory_report (1): more bands than PWs! Максим Арсентьев
  • Re: [QE-users] Error in routine memory_report (1): more bands than PWs! Paolo Giannozzi
• [QE-users] [SPAM] Inquiry Regarding the libxc zhouchao via users
  • Re: [QE-users] [SPAM] Inquiry Regarding the libxc Paolo Giannozzi
• [QE-users] Phonon calculation with DFT-D3 correction Jing Lian Ng
  • Re: [QE-users] Phonon calculation with DFT-D3 correction Omar Ashour via users
  • Re: [QE-users] Phonon calculation with DFT-D3 correction Ghosh, Prasenjit
  • Re: [QE-users] Phonon calculation with DFT-D3 correction Sayandeep GHOSH
  • Re: [QE-users] Phonon calculation with DFT-D3 correction Ivan Carnimeo
• [QE-users] Not able to converge Triplet O2 with quantum espresso v 7.2 AKHILESH SHARMA 22909003
• [QE-users] Contradicted results of Thermo_pw code Tarek Hammad
• [QE-users] Supercell relaxation VISHVA JEET ANAND via users
  • Re: [QE-users] Supercell relaxation Giovanni Cantele
  • Re: [QE-users] Supercell relaxation VISHVA JEET ANAND via users
  • Re: [QE-users] Supercell relaxation Daniel Rothchild via users
  • Re: [QE-users] Supercell relaxation VISHVA JEET ANAND via users
• [QE-users] [SPAM] QE Born effective charges and Dielectric Constant 孙昊冉
• [QE-users] Problem in running QE7.3 wangzongyi via users
  • Re: [QE-users] Problem in running QE7.3 Jayraj Anadani
  • Re: [QE-users] Problem in running QE7.3 Paolo Giannozzi
• [QE-users] Magnetic moment VISHVA JEET ANAND via users
  • Re: [QE-users] Magnetic moment Niharika Joshi via users
  • Re: [QE-users] Magnetic moment Paolo Giannozzi
• [QE-users] Optimal pw command line for large systems and only Gamma point Antonio Cammarata via users
  • Re: [QE-users] Optimal pw command line for large systems and only Gamma point Giuseppe Mattioli
  • Re: [QE-users] Optimal pw command line for large systems and only Gamma point Paolo Giannozzi
  • Re: [QE-users] Optimal pw command line for large systems and only Gamma point Antonio Cammarata via users
  • Re: [QE-users] Optimal pw command line for large systems and only Gamma point Giuseppe Mattioli
  • Re: [QE-users] Optimal pw command line for large systems and only Gamma point Nicola Marzari via users
  • Re: [QE-users] Optimal pw command line for large systems and only Gamma point Giuseppe Mattioli
• [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation Elham Rezaee
  • Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation Davide Ceresoli
  • Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation Elham Rezaee
  • Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation Davide Ceresoli
• [QE-users] Calculating absorption curve along XX and YY axis for 2D material Eesha Sanjay Andharia
  • Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material Eesha Sanjay Andharia
  • Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material Eesha Sanjay Andharia
  • Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material Eesha Sanjay Andharia
• [QE-users] Registrations to the PWTK-2024 Tutorial are now open! Tone Kokalj
• [QE-users] Materials Square Upcoming Webinar: Accelerated Materials and Molecular Discovery with Self-Driving Labs Gabriele Mogni
• [QE-users] Regarding choice of functional for van der Waal corrections Sumantra Das
• [QE-users] Question about code in ccgdiagg.f90 (conjugate gradient solver) H Wang via users
• [QE-users] HP calculation can't find chi files after dividing calculations along q-points and perturbed atoms O'Brien, Christopher John via users
• [QE-users] Boltztrap Calculation Elham Rezaee
  • Re: [QE-users] Boltztrap Calculation Davide Ceresoli
  • Re: [QE-users] Boltztrap Calculation Elham Rezaee
  • Re: [QE-users] Boltztrap Calculation Davide Ceresoli
  • Re: [QE-users] Boltztrap Calculation Elham Rezaee
  • Re: [QE-users] Boltztrap Calculation Elham Rezaee
• [QE-users] error: could not find projections block in wannier90.nnkp 임용식
• [QE-users] Inquiry on Hubbard U Values for monolayer vs bulk Zimmi Singh
  • Re: [QE-users] Inquiry on Hubbard U Values for monolayer vs bulk Nicola Marzari via users
• [QE-users] [QE-GPU] Significant Slowdown in GPU Phonon Calculation Preparation Yin-Ying Ting
• [QE-users] mutlicore usage for GPU. Bhargab Kakati
  • Re: [QE-users] mutlicore usage for GPU. Paolo Giannozzi
• [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials Soham Ghosh
  • Re: [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials Paolo Giannozzi
• [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1 Robert Fleming via users
  • Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1 Paolo Giannozzi
  • Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1 Paolo Giannozzi
• [QE-users] Inquiry on Suitable Q-Points for Phonon-Dispersion Calculation in Triclinic System Elham Rezaee
• [QE-users] Release of PWTK-3.0 & 1st Announcement of the Online PWTK Tutorial (20–24 May) Tone Kokalj
• [QE-users] ESM model with vacuum/metal boundary condition (bc3) Ghosh, Prasenjit
  • Re: [QE-users] ESM model with vacuum/metal boundary condition (bc3) Minoru Otani
• [QE-users] QE as a library Alireza Ghasemi
  • Re: [QE-users] QE as a library Paolo Giannozzi
  • Re: [QE-users] QE as a library Lorenzo Paulatto
• [QE-users] How to calculate dynamical matrices along the high symmetry path without using any crystal symmetry Shneha Biswas
• [QE-users] Fail in drawing fat band wangzongyi via users
• [QE-users] [SPAM] error with parallel execution 孟令时
• [QE-users] A strange error when using GPU accelerated ph.x lq1998 via users
  • Re: [QE-users] A strange error when using GPU accelerated ph.x Paolo Giannozzi
• [QE-users] [SPAM] GPU for QE Vor st via users
• [QE-users] Phonon dispersion for graphene Md. Jahid Hasan Sagor
• [QE-users] [SPAM] about relax-structure issue 孙昊冉
  • Re: [QE-users] [SPAM] about relax-structure issue Paolo Giannozzi
• [QE-users] [SPAM] outRelax001.txt Vor st via users
  • Re: [QE-users] [SPAM] outRelax001.txt Paolo Giannozzi
  • Re: [QE-users] [SPAM] outRelax001.txt Paolo Giannozzi
• [QE-users] calculated number of k_points calculated different than instructed in the nscf input file wenusaras
  • Re: [QE-users] calculated number of k_points calculated different than instructed in the nscf input file Paolo Giannozzi
• [QE-users] MatSQ Upcoming Webinar | Tue. 30th of April: 2-3 PM CEST | How is materials modeling working for the industry? Gabriele Mogni
• [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals Marin Luca
  • Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals Paolo Giannozzi
  • Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals Marin Luca
• [QE-users] libgomp: TODO error while running pw.x Bhargab Kakati
  • Re: [QE-users] libgomp: TODO error while running pw.x Paolo Giannozzi
• [QE-users] lambda.x: at line 61 of file lambda.f90 Dawid Ciszewski
  • Re: [QE-users] lambda.x: at line 61 of file lambda.f90 Dawid Ciszewski
  • Re: [QE-users] lambda.x: at line 61 of file lambda.f90 Paolo Giannozzi
• [QE-users] QE 7.2 error required attribute rank not found Sol Loja via users
  • Re: [QE-users] QE 7.2 error required attribute rank not found Paolo Giannozzi
• [QE-users] QE GPU ORTE_ERROR problem Sitangshu Bhattacharya
  • Re: [QE-users] QE GPU ORTE_ERROR problem Sitangshu Bhattacharya
  • Re: [QE-users] QE GPU ORTE_ERROR problem Paolo Giannozzi
• [QE-users] Quantum espresso fails to run with La any psedupotential‏ Gal Cohen
  • Re: [QE-users] Quantum espresso fails to run with La any psedupotential‏ Vahid Askarpour
  • Re: [QE-users] Quantum espresso fails to run with La any psedupotential‏ Gal Cohen
• [QE-users] Restart in hybrid HSE calculation aleksandr.doma--- via users
  • Re: [QE-users] Restart in hybrid HSE calculation Paolo Giannozzi
• [QE-users] Effect of magnetic order on dynamic stability Zimmi Singh
  • Re: [QE-users] Effect of magnetic order on dynamic stability Nicola Marzari via users
• [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen MOSES NTSIFUL
  • Re: [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen Giovanni Cantele
  • Re: [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen sogenyi
• [QE-users] MAE calculations using QE6.7 Yashika Gautam via users
• [QE-users] [hp.x symmetry not found] hugo ramos
• Re: [QE-users] Problem related to initiate EPW Paolo Giannozzi
• [QE-users] NON CONVERGENCE OF TRANSPORT CALCULATIONS Abiodun Odusanya
• [QE-users] How to appropriately relax or vc-relax structure under strain respecting Poisson's ratio Karkee, Rijan via users
• [QE-users] Assistance Requested: Generating Atomic Positions in Crystal Structures MOSES NTSIFUL
  • Re: [QE-users] Assistance Requested: Generating Atomic Positions in Crystal Structures Kazume NISHIDATE
• [QE-users] Query regarding determining contribution of selected wavefunction to charge distribution Arini Kar via users
• [QE-users] [SPAM] About errors in calculating phonon spectra in the new version of Hubbard+U 3301829239 via users
• [QE-users] Install failure for w90 Tomoya Naito
  • 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

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