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[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
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
ludwigboltzmann.s...@nycu.edu.tw
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Kazume NISHIDATE
Re: [QE-users] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
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
Earlier messages