Messages by Date
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2024/03/24
[QE-users] [SPAM] nscf calculation error
Максим Кузнецов
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2024/03/23
Re: [QE-users] open_grid.x with ibrav =4 error
Lorenzo Paulatto
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2024/03/23
Re: [QE-users] sfc calculation for ROY structures
Nicola Marzari via users
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2024/03/23
[QE-users] sfc calculation for ROY structures
Nikos Galanakis
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2024/03/23
[QE-users] open_grid.x with ibrav =4 error
saramoh
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2024/03/23
Re: [QE-users] fail in running Koopmans
Nicola Marzari via users
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2024/03/23
[QE-users] fail in running Koopmans
wangzongyi via users
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2024/03/22
Re: [QE-users] sternheimer_kernel: root not converged in phonon calculation
RABONE Jeremy
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2024/03/22
Re: [QE-users] Too few bands
Paolo Giannozzi
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2024/03/22
Re: [QE-users] Too few bands
Nicola Marzari via users
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2024/03/22
Re: [QE-users] Too few bands
aleksandr.doma--- via users
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2024/03/21
[QE-users] root not converged
Karkee, Rijan via users
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2024/03/21
[QE-users] Norm-conserving pseudopotential for In with 3 electrons in valence
Wilber Muriel
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2024/03/21
Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Wilber Muriel
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2024/03/21
Re: [QE-users] Phonon calculations with different parallelization
Paolo Giannozzi
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2024/03/21
Re: [QE-users] Phonon calculations with different parallelization
Paolo Giannozzi
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2024/03/20
[QE-users] Phonon calculations with different parallelization
Chirantan Pramanik
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2024/03/20
[QE-users] Re: Fail in running koopmans
Colonna Nicola
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2024/03/20
[QE-users] Fail in running koopmans
wangzongyi via users
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2024/03/20
Re: [QE-users] Convergence not achieved in 'relax' calculation
Lorenzo Paulatto
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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
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2024/03/19
[QE-users] Convergence not achieved in 'relax' calculation
PRASAD SANKALPA WANNINAYAKA
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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
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2024/03/19
[QE-users] Request for Assistance: Positioning Metallic Element(Na) at Tetrahedral Interstitial Site (TIS) in Ag2O BCC Structure
MOSES NTSIFUL
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2024/03/19
[QE-users] sternheimer_kernel: root not converged in phonon calculation
RABONE Jeremy
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2024/03/19
Re: [QE-users] error in produce pseudopotentials
Paolo Giannozzi
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2024/03/19
[QE-users] error in produce pseudopotentials
wangzongyi via users
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2024/03/18
[QE-users] Error regarding the installation of KGEC package in QE
Jayraj Anadani
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2024/03/18
Re: [QE-users] Convergence not achieved
Giovanni Cantele
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2024/03/16
Re: [QE-users] Convergence not achieved
Saiyed Tasnim Md Fahim
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2024/03/16
Re: [QE-users] ibrave=-12
Paolo Giannozzi
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2024/03/16
Re: [QE-users] error
Giovanni Cantele
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2024/03/16
[QE-users] Fwd: thermo_pw DOS CRASH
Microsoft.com team
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2024/03/16
[QE-users] error
Muhammad Ishfaq via users
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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
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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
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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
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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
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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
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2024/03/16
[QE-users] ibrave=-12
Fariba Nazari via users
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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
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2024/03/16
[QE-users] Fwd: Problem with electric polarization calculation in quantum espresso
Paolo Giannozzi
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2024/03/16
[QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)
Jayraj Anadani
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2024/03/14
[QE-users] problems writing file
Tarek Hammad
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2024/03/14
Re: [QE-users] Too few bands
Giovanni Cantele
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2024/03/14
[QE-users] Too few bands
aleksandr.doma--- via users
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2024/03/14
[QE-users] XSpectra: convergence
Yohei Uemura
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2024/03/13
[QE-users] Issue downloading Quantum Espresso
Nikos Galanakis
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2024/03/09
Re: [QE-users] puzzle on homo higher than lumo
Paolo Giannozzi
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2024/03/08
[QE-users] projwfc.x output for magnetic anisotropy calculations using QE 6.7.0
Amar Kumar
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2024/03/08
[QE-users] puzzle on homo higher than lumo
wangzongyi via users
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2024/03/07
[QE-users] Error while NSCF calculation
Akhil g.nair via users
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2024/03/06
[QE-users] f-electron consideration in pseudopotentials
Prakash Khatri
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2024/03/04
[QE-users] open_grid.x issue
wenusaras
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2024/03/04
Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"
임용식
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2024/03/03
Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Lorenzo Paulatto
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2024/03/03
[QE-users] Ayuda con calulos de ZPL, usando DeltaSCF
Wilber Muriel
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2024/03/03
[QE-users] Fail to generate lead.mmn and lead.amn file
wangzongyi via users
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2024/03/02
Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"
Vahid Askarpour
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2024/03/02
Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"
Paolo Giannozzi
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2024/03/01
[QE-users] SCF calculation with bp functional does not converge
Simon Vandewynckel
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2024/02/29
Re: [QE-users] Fermi energy shift in band structure
PRASAD SANKALPA WANNINAYAKA
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2024/02/29
Re: [QE-users] Fail in using bands.x
Abiodun Odusanya
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2024/02/29
[QE-users] Fail in using bands.x
wangzongyi via users
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2024/02/28
Re: [QE-users] Convergence not achieved
Giovanni Cantele
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2024/02/27
[QE-users] Convergence not achieved
Saiyed Tasnim Md Fahim
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2024/02/27
[QE-users] Non-collinear calculations for MetaGGA functionals
Shima Sharifi (Tyndall)
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2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Giovanni Cantele
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2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Stefano Baroni
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2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Giovanni Cantele
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2024/02/27
Re: [QE-users] Simple cubic to fcc cubic
Ramesh Kumar Kamadurai via users
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2024/02/27
[QE-users] Simple cubic to fcc cubic
Ms. Chandrika K. via users
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2024/02/24
[QE-users] Fermi energy shift in band structure
PRASAD SANKALPA WANNINAYAKA
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2024/02/24
Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS
wenusaras
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2024/02/23
Re: [QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS
Lorenzo Paulatto
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2024/02/23
Re: [QE-users] incorporation of one into other
Gulshan Kumar via users
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2024/02/23
[QE-users] changing cell size 1x1 to 3x3 does not provide same DOS & BS
wenusaras
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2024/02/23
Re: [QE-users] Fail to run an example given in QE tutorial 2022
Simon Imanuel Rombauer
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2024/02/23
Re: [QE-users] Fail to run an example given in QE tutorial 2022
wangzongyi via users
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2024/02/23
Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Abdul Muhaymin via users
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2024/02/22
Re: [QE-users] Fail to run an example given in QE tutorial 2022
Kazume NISHIDATE
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2024/02/22
[QE-users] extraction of xas spectrum
Ishiyama , Takahisa_石山 貴久
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2024/02/22
[QE-users] Fail to run an example given in QE tutorial 2022
wangzongyi via users
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2024/02/22
Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Paolo Giannozzi
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2024/02/22
Re: [QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Guido Fratesi
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2024/02/21
[QE-users] pw.x - choosing starting_magnetization value for specific expected total magnetization
Abdul Muhaymin via users
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2024/02/20
[QE-users] incorporation of one into other
Gulshan Kumar via users
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2024/02/20
Re: [QE-users] atomic positions/coordinates for single molecule
Tone Kokalj
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2024/02/20
Re: [QE-users] atomic positions/coordinates for single molecule
Giuseppe Mattioli
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2024/02/20
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
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2024/02/20
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
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2024/02/20
Re: [QE-users] atomic positions/coordinates for single molecule
ludwigboltzmann.s...@nycu.edu.tw
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2024/02/19
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Kazume NISHIDATE
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2024/02/19
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Microsoft.com team
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2024/02/19
Re: [QE-users] [SPAM] atomic positions/coordinates for single molecule
Husak Michal via users
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2024/02/19
[QE-users] atomic positions/coordinates for single molecule
Tarek Hammad
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2024/02/19
Re: [QE-users] Nonexistent atom Error in routine read card
Paolo Giannozzi
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2024/02/19
[QE-users] Nonexistent atom Error in routine read card
Parvathy Parameswaran
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2024/02/19
[QE-users] What will be the Atomic Position of a Metallic Element at the Tetrahedral Interstitial Site of Ag2O ?
MOSES NTSIFUL
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2024/02/18
[QE-users] How and which vdWs functional to include for SOC calculation on a given 2D material
Eesha Sanjay Andharia
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2024/02/18
[QE-users] Error in restart of neb.x
LIANG Xiongyi
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2024/02/18
[QE-users] Spontaneous polarization in monolayer
Bezzerga Djamel via users
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2024/02/18
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
Paolo Giannozzi
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2024/02/18
[QE-users] Fail in test cut off energy
wangzongyi via users
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2024/02/17
[QE-users] How to deal with a couple files
wangzongyi via users
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2024/02/17
[QE-users] Magnetization in isolated Zr (PAW)
Sandip Haldar
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2024/02/16
Re: [QE-users] Fail to generate my pseudopotential
Paolo Giannozzi
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2024/02/16
[QE-users] Fail to generate my pseudopotential
wangzongyi via users
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2024/02/16
Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/16
Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso
Omar Ashour via users
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2024/02/16
[QE-users] optical properties with ultra-soft pseudopotential
Banhi Chatterjee
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2024/02/16
Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table
Paolo Giannozzi
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2024/02/16
Re: [QE-users] Confusion about the meaning of energy in the calculation of QE ground state
Md. Jahid Hasan Sagor
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2024/02/16
[QE-users] Confusion about the meaning of energy in the calculation of QE ground state
Jiancheng Chen
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2024/02/16
Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/16
Re: [QE-users] Too few bands
Giovanni Cantele
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2024/02/16
Re: [QE-users] Too few bands
Laurent Pizzagalli
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2024/02/16
[QE-users] Too few bands
wangzongyi via users
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2024/02/16
Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso
Giovanni Cantele
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2024/02/16
Re: [QE-users] Si.scf
Laurent Pizzagalli
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2024/02/16
[QE-users] Fwd: under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/16
[QE-users] Si.scf
wangzongyi via users
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2024/02/15
[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x
Sitangshu Bhattacharya
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2024/02/15
Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end
Paolo Giannozzi
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2024/02/15
[QE-users] under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/15
Re: [QE-users] Error compiling QE 7.3
Federico Verdicchio
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2024/02/15
Re: [QE-users] Error compiling QE 7.3
Paolo Giannozzi
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2024/02/15
[QE-users] Error compiling QE 7.3
Federico Verdicchio
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2024/02/15
Re: [QE-users] pw.x - understanding magnetization
Ing . Martin Matas
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2024/02/15
[QE-users] pw.x - understanding magnetization
Abdul Muhaymin via users
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2024/02/15
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
RABONE Jeremy
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2024/02/14
Re: [QE-users] using ESM with boundary condition "bc1" for charged slab
Ghosh, Prasenjit
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2024/02/14
Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table
Karkee, Rijan via users
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2024/02/14
Re: [QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table
Paolo Giannozzi
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2024/02/14
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
Lorenzo Paulatto
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2024/02/14
Re: [QE-users] using ESM with boundary condition "bc1" for charged slab
Paolo Giannozzi
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2024/02/14
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
Paolo Giannozzi
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2024/02/14
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
RABONE Jeremy
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2024/01/29
Re: [QE-users] Phonon calculation does not converge
Paolo Giannozzi
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2024/01/29
Re: [QE-users] Phonon calculation does not converge
Chirantan Pramanik
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2024/01/28
[QE-users] Imaginary frequencies away from Gamma point SiO
Cristian Mauricio Rebolledo Espinoza via users
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2024/01/28
[QE-users] problem with inversion
Tarek Hammad
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2024/01/27
[QE-users] Regarding Kband number in plot num=7
Satyasiban Dash ph19d005
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Thomas Brumme
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Chiara Cignarella via users
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Chiara Cignarella via users
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Chirantan Pramanik
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2024/01/26
Re: [QE-users] Hubbard U Parameters in pmw.x
Timrov Iurii
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2024/01/25
Re: [QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Timrov Iurii
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Simon Imanuel Rombauer
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2024/01/25
Re: [QE-users] The phonon mode eigenvector produced by matdyn.x
Elio Physics
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2024/01/25
Re: [QE-users] The phonon mode eigenvector produced by matdyn.x
Chiara Cignarella via users
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2024/01/25
[QE-users] The phonon mode eigenvector produced by matdyn.x
Elio Physics
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Simon Imanuel Rombauer
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Timrov Iurii
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2024/01/25
Re: [QE-users] Hubbard U Parameters in pmw.x
Mpayami via users
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2024/01/24
[QE-users] [Webinar] The many roles of computational assistance and AI in the discovery of new molecules
Minkyu Park
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2024/01/24
[QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Simon Imanuel Rombauer
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2024/01/24
[QE-users] Hubbard U Parameters in pmw.x
Yin-Ying Ting
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2024/01/24
[QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
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2024/01/24
Re: [QE-users] Convergence problem with hydroxide
Giuseppe Mattioli
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2024/01/24
[QE-users] Convergence problem with hydroxide
RABONE Jeremy
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2024/01/23
Re: [QE-users] Phonon calculation does not converge
Chirantan Pramanik
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2024/01/23
Re: [QE-users] Phonon calculation does not converge
Nicola Marzari via users
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2024/01/23
Re: [QE-users] Phonon calculation does not converge
Lorenzo Paulatto
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2024/01/22
[QE-users] Phonon calculation does not converge
Chirantan Pramanik
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2024/01/22
Re: [QE-users] GPU and CPU jobs
Paolo Giannozzi
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2024/01/22
[QE-users] [SPAM] GPU and CPU jobs
526587466--- via users
-
2024/01/21
Re: [QE-users] "CALL forces()" for PAW potential Does not work
Mpayami via users
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2024/01/21
Re: [QE-users] Target and calculated pressures
Mpayami via users
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2024/01/21
Re: [QE-users] Target and calculated pressures
Tarek Hammad
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2024/01/21
Re: [QE-users] Target and calculated pressures
Mpayami via users
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2024/01/20
[QE-users] Target and calculated pressures
Tarek Hammad
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2024/01/19
[QE-users] "CALL forces()" for PAW potential Does not work
Mpayami via users
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
Timrov Iurii
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
EDUARDO ARIEL MENENDEZ PROUPIN
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
Timrov Iurii
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
EDUARDO ARIEL MENENDEZ PROUPIN
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2024/01/18
[QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x
Jayraj Anadani
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2024/01/18
Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Piotr Szkudlarek
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2024/01/18
Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Pietro Davide Delugas
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2024/01/18
[QE-users] Fw: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)
Juliana Maria Abreu Da Silva Morbec
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2024/01/18
Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Paolo Giannozzi
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2024/01/18
[QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Piotr Szkudlarek
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2024/01/18
Re: [QE-users] Broken kramers degeneracy in antiferromagnet
Davide Ceresoli
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2024/01/17
[QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)
Oscar Baseggio
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2024/01/16
[QE-users] [SPAM] alpha2f.x problem
526587466--- via users
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2024/01/16
[QE-users] Broken kramers degeneracy in antiferromagnet
Francesco Delodovici
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2024/01/15
[QE-users] Inquiry on Orthogonalizing Wavefunctions with PAW/Ultrasoft Pseudopotentials
kai wu via users
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2024/01/14
[QE-users] Convergence of Binary alloy-reg
Gururaj Mundkur Acharya via users
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2024/01/14
[QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation
Sadhana Matth SVNIT
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2024/01/13
Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Giovanni Cantele
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2024/01/13
Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Thomas Brumme
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2024/01/12
[QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Wilber Muriel
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2024/01/12
[QE-users] wrong plane average electrostatic potential
Wilber Muriel
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2024/01/12
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Md. Jahid Hasan Sagor
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2024/01/12
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto
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2024/01/12
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto