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2024/05/06
Re: [QE-users] Boltztrap Calculation
Davide Ceresoli
2024/05/04
Re: [QE-users] Boltztrap Calculation
Elham Rezaee
2024/05/04
Re: [QE-users] Boltztrap Calculation
Davide Ceresoli
2024/05/04
[QE-users] Question about code in ccgdiagg.f90 (conjugate gradient solver)
H Wang via users
2024/05/03
[QE-users] HP calculation can't find chi files after dividing calculations along q-points and perturbed atoms
O'Brien, Christopher John via users
2024/05/03
[QE-users] Boltztrap Calculation
Elham Rezaee
2024/05/02
[QE-users] error: could not find projections block in wannier90.nnkp
임용식
2024/04/30
Re: [QE-users] Inquiry on Hubbard U Values for monolayer vs bulk
Nicola Marzari via users
2024/04/30
[QE-users] Inquiry on Hubbard U Values for monolayer vs bulk
Zimmi Singh
2024/04/29
[QE-users] [QE-GPU] Significant Slowdown in GPU Phonon Calculation Preparation
Yin-Ying Ting
2024/04/28
Re: [QE-users] mutlicore usage for GPU.
Paolo Giannozzi
2024/04/26
[QE-users] mutlicore usage for GPU.
Bhargab Kakati
2024/04/25
Re: [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials
Paolo Giannozzi
2024/04/25
[QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials
Soham Ghosh
2024/04/25
Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
Paolo Giannozzi
2024/04/25
Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
Paolo Giannozzi
2024/04/25
[QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
Robert Fleming via users
2024/04/24
[QE-users] Inquiry on Suitable Q-Points for Phonon-Dispersion Calculation in Triclinic System
Elham Rezaee
2024/04/24
[QE-users] Release of PWTK-3.0 & 1st Announcement of the Online PWTK Tutorial (20–24 May)
Tone Kokalj
2024/04/23
Re: [QE-users] QE as a library
Lorenzo Paulatto
2024/04/23
Re: [QE-users] QE as a library
Paolo Giannozzi
2024/04/23
Re: [QE-users] ESM model with vacuum/metal boundary condition (bc3)
Minoru Otani
2024/04/23
[QE-users] ESM model with vacuum/metal boundary condition (bc3)
Ghosh, Prasenjit
2024/04/23
[QE-users] QE as a library
Alireza Ghasemi
2024/04/22
Re: [QE-users] A strange error when using GPU accelerated ph.x
Paolo Giannozzi
2024/04/19
[QE-users] How to calculate dynamical matrices along the high symmetry path without using any crystal symmetry
Shneha Biswas
2024/04/19
[QE-users] Fail in drawing fat band
wangzongyi via users
2024/04/19
[QE-users] [SPAM] error with parallel execution
孟令时
2024/04/19
[QE-users] A strange error when using GPU accelerated ph.x
lq1998 via users
2024/04/19
Re: [QE-users] Difference between data file saved inside outdir
Paolo Giannozzi
2024/04/19
[QE-users] [SPAM] GPU for QE
Vor st via users
2024/04/19
Re: [QE-users] lambda.x: at line 61 of file lambda.f90
Paolo Giannozzi
2024/04/19
Re: [QE-users] lambda.x: at line 61 of file lambda.f90
Dawid Ciszewski
2024/04/19
Re: [QE-users] QE 7.2 error required attribute rank not found
Paolo Giannozzi
2024/04/19
Re: [QE-users] [SPAM] about relax-structure issue
Paolo Giannozzi
2024/04/18
[QE-users] Phonon dispersion for graphene
Md. Jahid Hasan Sagor
2024/04/18
[QE-users] [SPAM] about relax-structure issue
孙昊冉
2024/04/18
Re: [QE-users] [SPAM] outRelax001.txt
Paolo Giannozzi
2024/04/17
Re: [QE-users] [SPAM] outRelax001.txt
Paolo Giannozzi
2024/04/17
[QE-users] [SPAM] outRelax001.txt
Vor st via users
2024/04/16
Re: [QE-users] calculated number of k_points calculated different than instructed in the nscf input file
Paolo Giannozzi
2024/04/16
[QE-users] calculated number of k_points calculated different than instructed in the nscf input file
wenusaras
2024/04/16
[QE-users] MatSQ Upcoming Webinar | Tue. 30th of April: 2-3 PM CEST | How is materials modeling working for the industry?
Gabriele Mogni
2024/04/16
Re: [QE-users] libgomp: TODO error while running pw.x
Paolo Giannozzi
2024/04/16
Re: [QE-users] QE GPU ORTE_ERROR problem
Paolo Giannozzi
2024/04/15
Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals
Marin Luca
2024/04/15
Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals
Paolo Giannozzi
2024/04/15
[QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals
Marin Luca
2024/04/14
[QE-users] libgomp: TODO error while running pw.x
Bhargab Kakati
2024/04/14
[QE-users] lambda.x: at line 61 of file lambda.f90
Dawid Ciszewski
2024/04/12
[QE-users] QE 7.2 error required attribute rank not found
Sol Loja via users
2024/04/11
Re: [QE-users] QE GPU ORTE_ERROR problem
Sitangshu Bhattacharya
2024/04/11
[QE-users] QE GPU ORTE_ERROR problem
Sitangshu Bhattacharya
2024/04/10
Re: [QE-users] Restart in hybrid HSE calculation
Paolo Giannozzi
2024/04/10
Re: [QE-users] Quantum espresso fails to run with La any psedupotential
Gal Cohen
2024/04/10
Re: [QE-users] Quantum espresso fails to run with La any psedupotential
Vahid Askarpour
2024/04/10
[QE-users] Quantum espresso fails to run with La any psedupotential
Gal Cohen
2024/04/10
[QE-users] Restart in hybrid HSE calculation
aleksandr.doma--- via users
2024/04/09
Re: [QE-users] Effect of magnetic order on dynamic stability
Nicola Marzari via users
2024/04/09
[QE-users] Effect of magnetic order on dynamic stability
Zimmi Singh
2024/04/09
Re: [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen
sogenyi
2024/04/08
Re: [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen
Giovanni Cantele
2024/04/08
[QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen
MOSES NTSIFUL
2024/04/07
[QE-users] MAE calculations using QE6.7
Yashika Gautam via users
2024/04/07
[QE-users] [SPAM] Re: nscf calculation error
Максим Кузнецов
2024/04/06
Re: [QE-users] Best Hubbard occupation on the fly
Mpayami via users
2024/04/06
[QE-users] [hp.x symmetry not found]
hugo ramos
2024/04/05
Re: [QE-users] Problem related to initiate EPW
Paolo Giannozzi
2024/04/05
[QE-users] NON CONVERGENCE OF TRANSPORT CALCULATIONS
Abiodun Odusanya
2024/04/04
[QE-users] How to appropriately relax or vc-relax structure under strain respecting Poisson's ratio
Karkee, Rijan via users
2024/04/04
Re: [QE-users] Assistance Requested: Generating Atomic Positions in Crystal Structures
Kazume NISHIDATE
2024/04/02
[QE-users] Assistance Requested: Generating Atomic Positions in Crystal Structures
MOSES NTSIFUL
2024/04/02
[QE-users] Query regarding determining contribution of selected wavefunction to charge distribution
Arini Kar via users
2024/04/01
[QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure
MOSES NTSIFUL
2024/04/01
Re: [QE-users] Install failure for w90
Tomoya Naito
2024/04/01
[QE-users] [SPAM] About errors in calculating phonon spectra in the new version of Hubbard+U
3301829239 via users
2024/03/31
Re: [QE-users] Install failure for w90
Manish Kumar
2024/03/31
[QE-users] Install failure for w90
Tomoya Naito
2024/03/30
Re: [QE-users] SOC VC-RELAX
Abiodun Odusanya
2024/03/30
Re: [QE-users] SOC VC-RELAX
Omar Ashour via users
2024/03/30
[QE-users] SOC VC-RELAX
Abiodun Odusanya
2024/03/28
[QE-users] Inquiry Regarding the atomic displacement in Phonon Calculation
zhouchao via users
2024/03/28
[QE-users] Difference between data file saved inside outdir
Abdul Muhaymin via users
2024/03/26
[QE-users] Binding energy and interatomic force constant
KRISHNENDU MUKHERJEE
2024/03/26
Re: [QE-users] Binding energy and interatomic force constant
Mpayami via users
2024/03/26
Re: [QE-users] Binding energy and interatomic force constant
Stefano Baroni
2024/03/26
Re: [QE-users] Binding energy and interatomic force constant
Mpayami via users
2024/03/26
Re: [QE-users] sternheimer_kernel: root not converged in phonon calculation
RABONE Jeremy
2024/03/25
[QE-users] which data files need to be saved for assuring reproducibility?
Abdul Muhaymin via users
2024/03/25
Re: [QE-users] [SPAM] nscf calculation error
Lorenzo Paulatto
2024/03/25
Re: [QE-users] [SPAM] nscf calculation error
Paolo Giannozzi
2024/03/25
[QE-users] [SPAM] Re: nscf calculation error
Максим Кузнецов
2024/03/25
Re: [QE-users] Binding energy and interatomic force constant
Stefano Baroni
2024/03/25
Re: [QE-users] [SPAM] nscf calculation error
Paolo Giannozzi
2024/03/24
[QE-users] Binding energy and interatomic force constant
KRISHNENDU MUKHERJEE
2024/03/24
Re: [QE-users] open_grid.x with ibrav =4 error
saramoh
2024/03/24
[QE-users] [SPAM] nscf calculation error
Максим Кузнецов
2024/03/23
Re: [QE-users] open_grid.x with ibrav =4 error
Lorenzo Paulatto
2024/03/23
Re: [QE-users] sfc calculation for ROY structures
Nicola Marzari via users
2024/03/23
[QE-users] sfc calculation for ROY structures
Nikos Galanakis
2024/03/23
[QE-users] open_grid.x with ibrav =4 error
saramoh
2024/03/23
Re: [QE-users] fail in running Koopmans
Nicola Marzari via users
2024/03/23
[QE-users] fail in running Koopmans
wangzongyi via users
2024/03/22
Re: [QE-users] sternheimer_kernel: root not converged in phonon calculation
RABONE Jeremy
2024/03/22
Re: [QE-users] Too few bands
Paolo Giannozzi
2024/03/22
Re: [QE-users] Too few bands
Nicola Marzari via users
2024/03/22
Re: [QE-users] Too few bands
aleksandr.doma--- via users
2024/03/21
[QE-users] root not converged
Karkee, Rijan via users
2024/03/21
[QE-users] Norm-conserving pseudopotential for In with 3 electrons in valence
Wilber Muriel
2024/03/21
Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Wilber Muriel
2024/03/21
Re: [QE-users] Phonon calculations with different parallelization
Paolo Giannozzi
2024/03/21
Re: [QE-users] Phonon calculations with different parallelization
Paolo Giannozzi
2024/03/20
[QE-users] Phonon calculations with different parallelization
Chirantan Pramanik
2024/03/20
[QE-users] Re: Fail in running koopmans
Colonna Nicola
2024/03/20
[QE-users] Fail in running koopmans
wangzongyi via users
2024/03/20
Re: [QE-users] Convergence not achieved in 'relax' calculation
Lorenzo Paulatto
2024/03/19
[QE-users] cannot project on zero atomic wavefunctions for part of elements - PDOS calculation using r2SCAN META-GGA and HGH pseudopotential
陈科帆
2024/03/19
[QE-users] Convergence not achieved in 'relax' calculation
PRASAD SANKALPA WANNINAYAKA
2024/03/19
Re: [QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure
Stefano de Gironcoli
2024/03/19
[QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure
MOSES NTSIFUL
2024/03/19
[QE-users] sternheimer_kernel: root not converged in phonon calculation
RABONE Jeremy
2024/03/19
Re: [QE-users] error in produce pseudopotentials
Paolo Giannozzi
2024/03/19
[QE-users] error in produce pseudopotentials
wangzongyi via users
2024/03/18
[QE-users] Error regarding the installation of KGEC package in QE
Jayraj Anadani
2024/03/18
Re: [QE-users] Convergence not achieved
Giovanni Cantele
2024/03/16
Re: [QE-users] Convergence not achieved
Saiyed Tasnim Md Fahim
2024/03/16
Re: [QE-users] ibrave=-12
Paolo Giannozzi
2024/03/16
Re: [QE-users] error
Giovanni Cantele
2024/03/16
[QE-users] Fwd: thermo_pw DOS CRASH
Microsoft.com team
2024/03/16
[QE-users] error
Muhammad Ishfaq via users
2024/03/16
Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Jayraj Anadani
2024/03/16
Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Stefano de Gironcoli
2024/03/16
Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Lorenzo Paulatto
2024/03/16
Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Kazume NISHIDATE
2024/03/16
Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Jayraj Anadani
2024/03/16
[QE-users] ibrave=-12
Fariba Nazari via users
2024/03/16
Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Lorenzo Paulatto
2024/03/16
[QE-users] Fwd: Problem with electric polarization calculation in quantum espresso
Paolo Giannozzi
2024/03/16
[QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Jayraj Anadani
2024/03/14
[QE-users] problems writing file
Tarek Hammad
2024/03/14
Re: [QE-users] Too few bands
Giovanni Cantele
2024/03/14
[QE-users] Too few bands
aleksandr.doma--- via users
2024/03/14
[QE-users] XSpectra: convergence
Yohei Uemura
2024/03/13
[QE-users] Issue downloading Quantum Espresso
Nikos Galanakis
2024/03/09
Re: [QE-users] puzzle on homo higher than lumo
Paolo Giannozzi
2024/03/08
[QE-users] projwfc.x output for magnetic anisotropy calculations using QE 6.7.0
Amar Kumar
2024/03/08
[QE-users] puzzle on homo higher than lumo
wangzongyi via users
2024/03/07
[QE-users] Error while NSCF calculation
Akhil g.nair via users
2024/03/06
[QE-users] f-electron consideration in pseudopotentials
Prakash Khatri
2024/03/04
[QE-users] open_grid.x issue
wenusaras
2024/03/04
Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"
임용식
2024/03/03
Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Lorenzo Paulatto
2024/03/03
[QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Wilber Muriel
2024/03/03
[QE-users] Fail to generate lead.mmn and lead.amn file
wangzongyi via users
2024/03/02
Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"
Vahid Askarpour
2024/03/02
Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"
Paolo Giannozzi
2024/03/01
[QE-users] SCF calculation with bp functional does not converge
Simon Vandewynckel
2024/02/29
Re: [QE-users] Fermi energy shift in band structure
PRASAD SANKALPA WANNINAYAKA
2024/02/29
Re: [QE-users] Fail in using bands.x
Abiodun Odusanya
2024/02/29
[QE-users] Fail in using bands.x
wangzongyi via users
2024/02/28
Re: [QE-users] Convergence not achieved
Giovanni Cantele
2024/02/27
[QE-users] Convergence not achieved
Saiyed Tasnim Md Fahim
2024/02/27
[QE-users] Non-collinear calculations for MetaGGA functionals
Shima Sharifi (Tyndall)
2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Giovanni Cantele
2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Stefano Baroni
2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Giovanni Cantele
2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Ramesh Kumar Kamadurai via users
2024/02/27
[QE-users] Simple cubic to fcc cubic
Ms. Chandrika K. via users
2024/02/24
[QE-users] Fermi energy shift in band structure
PRASAD SANKALPA WANNINAYAKA
2024/02/24
Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS
wenusaras
2024/02/23
Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS
Lorenzo Paulatto
2024/02/23
Re: [QE-users] incorporation of one into other
Gulshan Kumar via users
2024/02/23
[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS
wenusaras
2024/02/23
Re: [QE-users] Fail to run an example given in QE tutorial 2022
Simon Imanuel Rombauer
2024/02/23
Re: [QE-users] Fail to run an example given in QE tutorial 2022
wangzongyi via users
2024/02/23
Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Abdul Muhaymin via users
2024/02/22
Re: [QE-users] Fail to run an example given in QE tutorial 2022
Kazume NISHIDATE
2024/02/22
[QE-users] extraction of xas spectrum
Ishiyama , Takahisa_石山 貴久
2024/02/22
[QE-users] Fail to run an example given in QE tutorial 2022
wangzongyi via users
2024/02/22
Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Paolo Giannozzi
2024/02/22
Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Guido Fratesi
2024/02/21
[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Abdul Muhaymin via users
2024/02/20
[QE-users] incorporation of one into other
Gulshan Kumar via users
2024/02/20
Re: [QE-users] atomic positions/coordinates for single molecule
Tone Kokalj
2024/02/20
Re: [QE-users] atomic positions/coordinates for single molecule
Giuseppe Mattioli
2024/02/20
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
2024/02/20
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
2024/02/20
Re: [QE-users] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
2024/02/19
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Kazume NISHIDATE
2024/02/19
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Microsoft.com team
2024/02/19
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Husak Michal via users
2024/02/19
[QE-users] atomic positions/coordinates for single molecule
Tarek Hammad
2024/02/19
Re: [QE-users] Nonexistent atom Error in routine read card
Paolo Giannozzi
2024/02/19
[QE-users] Nonexistent atom Error in routine read card
Parvathy Parameswaran
2024/02/19
[QE-users] What will be the Atomic Position of a Metallic Element at the Tetrahedral Interstitial Site of Ag2O ?
MOSES NTSIFUL
2024/02/18
[QE-users] How and which vdWs functional to include for SOC calculation on a given 2D material
Eesha Sanjay Andharia
2024/02/18
[QE-users] Error in restart of neb.x
LIANG Xiongyi
2024/02/18
[QE-users] Spontaneous polarization in monolayer
Bezzerga Djamel via users
2024/02/18
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
Paolo Giannozzi
2024/02/18
[QE-users] Fail in test cut off energy
wangzongyi via users
Earlier messages
Later messages