Messages by Date
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2023/11/22
[QE-users] Error in routine bands (1): reading bands namelist
Michal Bennar
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2023/11/22
[QE-users] Stiffness, stress, strain tensor,
Elham Rezaee
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2023/11/22
[QE-users] NMR of Metallic Systems
Megan Burrill
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2023/11/22
Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Marcelo Falcão de Oliveira via users
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2023/11/22
Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Mpayami via users
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2023/11/22
[QE-users] Problems related to Hubbard potential when vc-relax is calculated
임용식
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2023/11/22
[QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Elham Rezaee
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2023/11/21
Re: [QE-users] hp.x and background orbitals
Timrov Iurii
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2023/11/20
[QE-users] hp.x and background orbitals
Chad Junkermeier
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2023/11/20
Re: [QE-users] Stiffness Matrix
Nicola Marzari via users
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2023/11/20
[QE-users] Stiffness Matrix
Elham Rezaee
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2023/11/20
[QE-users] Spin Orbit Coupling (SOC) not converging
1806028 - Md. Nure- Alam-Dipu
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2023/11/20
[QE-users] Spin Orbit Coupling (SOC) calculation not converging
1806028 - Md. Nure- Alam-Dipu
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2023/11/20
[QE-users] [QE-USER]-restart calculation from md to vc-md/relax and vice versa to maintain zero pressure in NVT MD calculation at fixed temperature using pw.x.
Jayraj Anadani
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2023/11/19
Re: [QE-users] users Digest, Vol 196, Issue 15
Dr.Aniruddh Bahadur Yadav via users
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2023/11/16
[QE-users] Parity check of wave function
Rameswar Bhattacharjee
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2023/11/16
[QE-users] Error in routine seqopn after BFGS optimzation
Akhil g.nair via users
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2023/11/16
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/15
Re: [QE-users] Zak Phase (Z2 invariant) computation
Rameswar Bhattacharjee
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2023/11/15
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Lorenzo Paulatto
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2023/11/15
Re: [QE-users] Zak Phase (Z2 invariant) computation
Chiara Cignarella via users
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2023/11/15
[QE-users] Fwd: how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center?
Yu, Jingjing
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2023/11/15
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/14
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Lorenzo Paulatto
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2023/11/14
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/14
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/14
[QE-users] In xspectra calculation by unpolarized light
Ishiyama , Takahisa_石山 貴久
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2023/11/14
[QE-users] Zak Phase (Z2 invariant) computation
Rameswar Bhattacharjee
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2023/11/14
[QE-users] Example 8 of CPV
KRISHNENDU MUKHERJEE
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2023/11/13
[QE-users] [QE-GPU] Running GPU calculations optimally
Anson Thomas
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2023/11/12
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Ramesh Kumar Kamadurai via users
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2023/11/12
[QE-users] [Webinar] From Superconductors to Giant Planets: A Computational Window on Materials
Dr.Mosab Banisalman
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2023/11/12
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/12
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Nicola Marzari via users
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2023/11/12
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/12
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/11
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
mkondrin
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2023/11/11
Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
Ramesh Kumar Kamadurai via users
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2023/11/11
[QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?
ludwigboltzmann.s...@nycu.edu.tw
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2023/11/09
[QE-users] how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center?
Yu, Jingjing
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2023/11/07
[QE-users] Ensuring Adiabaticity in Variable-Cell Car-Parrinello Molecular Dynamics Simulations
Vinay Maithani
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2023/11/07
Re: [QE-users] gipaw + hubbard + qe-7.2 question
Randall Hall
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2023/11/07
Re: [QE-users] gipaw + hubbard + qe-7.2 question
Davide Ceresoli
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2023/11/06
[QE-users] Help !. Relaxation 2D material with assume_isolated="2D" no work
Wilber Muriel
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2023/11/06
[QE-users] The Quantum ESPRESSO Foundation has a small favour to ask you
Stefano Baroni
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2023/11/05
Re: [QE-users] gipaw + hubbard + qe-7.2 question
Randall Hall
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2023/11/05
Re: [QE-users] gipaw + hubbard + qe-7.2 question
Iurii Timrov via users
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2023/11/05
Re: [QE-users] gipaw + hubbard + qe-7.2 question
Davide Ceresoli
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2023/11/04
[QE-users] vc-relax for ZrSnS3 - invalid np
Aleksandras Ševčik
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2023/11/04
[QE-users] gipaw + hubbard + qe-7.2 question
Randall Hall
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2023/11/03
Re: [QE-users] users Digest, Vol 196, Issue 3
imane BEZZAOUI
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2023/11/02
[QE-users] Fully relativistic pseudopotential for Er element
Alireza Shabani via users
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2023/11/02
[QE-users] the magnetic moment of iron adatom
imane BEZZAOUI
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2023/11/02
[QE-users] Generated cube files with environ software
Chame Pallavi
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2023/11/01
[QE-users] PROJWFC: pdos.out error using MBD
Corina Urdaniz
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2023/10/31
Re: [QE-users] ph.x Not writing all the dynamical matrices files
Mpayami via users
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2023/10/31
Re: [QE-users] ph.x Not writing all the dynamical matrices files
Eesha Sanjay Andharia
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2023/10/31
Re: [QE-users] ph.x Not writing all the dynamical matrices files
Lorenzo Paulatto
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2023/10/31
Re: [QE-users] ph.x Not writing all the dynamical matrices files
Eesha Sanjay Andharia
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2023/10/31
Re: [QE-users] ph.x Not writing all the dynamical matrices files
Lorenzo Paulatto
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2023/10/31
[QE-users] ph.x Not writing all the dynamical matrices files
Eesha Sanjay Andharia
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2023/10/31
Re: [QE-users] about making two core hole pseudopotentials
Lorenzo Paulatto
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2023/10/30
[QE-users] about making two core hole pseudopotentials
Ishiyama , Takahisa_石山 貴久
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2023/10/30
[QE-users] Optimization using MBD
Corina Urdaniz
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2023/10/30
Re: [QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost.
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/30
[QE-users] optimization using MBD
Corina Urdaniz
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2023/10/30
Re: [QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost.
Ramesh Kumar Kamadurai via users
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2023/10/29
[QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost.
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/27
[QE-users] Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost.
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/27
Re: [QE-users] Error in routine seqopn
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/27
[QE-users] Error in routine seqopn
Akhil g.nair via users
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2023/10/27
[QE-users] Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost.
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/25
Re: [QE-users] Born Huang and Huang invariance conditions
Elio Physics
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2023/10/25
Re: [QE-users] Born Huang and Huang invariance conditions
Changpeng Lin via users
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2023/10/25
Re: [QE-users] Born Huang and Huang invariance conditions
Nicola Marzari via users
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2023/10/25
[QE-users] Born Huang and Huang invariance conditions
Elio Physics
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2023/10/25
Re: [QE-users] Compilation error of quantum espresso 7.2 with nvfortran
Paolo Giannozzi
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2023/10/24
[QE-users] not orthogonal operation
XI Wenlong
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2023/10/24
Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/24
Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies
Lorenzo Bastonero
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2023/10/24
Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/24
[QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/24
[QE-users] Compilation error of quantum espresso 7.2 with nvfortran
Collins Nganou
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2023/10/23
[QE-users] can i use this trick to do faster MD calculation using pw.x ?
KRISHNENDU MUKHERJEE
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2023/10/18
Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?
Jayraj Anadani
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2023/10/18
Re: [QE-users] pw.x does not recognize pseudopotential file
Paolo Giannozzi
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2023/10/18
Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?
Kazume NISHIDATE
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2023/10/18
Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?
Jayraj Anadani
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2023/10/18
Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ?
Nicola Marzari via users
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2023/10/18
[QE-users] can i use this trick to do faster MD calculation using pw.x ?
Jayraj Anadani
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2023/10/17
[QE-users] Query on AIMD simulation with pw.x code in QE and LAMMPS MD simulation.
Jayraj Anadani
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2023/10/16
Re: [QE-users] Naive questions about input files 2D perovskite phonon calculation
Lorenzo Bastonero
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2023/10/16
Re: [QE-users] pw.x does not recognize pseudopotential file
Luiz Felipe
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2023/10/16
Re: [QE-users] pw.x does not recognize pseudopotential file
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/16
[QE-users] Naive questions about input files 2D perovskite phonon calculation
ludwigboltzmann.s...@nycu.edu.tw
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2023/10/16
[QE-users] Query related the comparision of LAMMPS MD simulation and AIMD simulation with pw.x code
Jayraj Anadani
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2023/10/15
Re: [QE-users] REGARDING ERROR IN HSE CALCULATION
Lorenzo Paulatto
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2023/10/14
[QE-users] TDDFPT imaginary and real parts of the dielectric function.
Elio Physics
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2023/10/14
Re: [QE-users] REGARDING ERROR IN HSE CALCULATION
Hsin-Yu Ko
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2023/10/14
[QE-users] REGARDING ERROR IN HSE CALCULATION
Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
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2023/10/12
[QE-users] Electron-phonon-wannier
Timon Moško
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2023/10/11
[QE-users] [Webinar] Multiscale and data-driven methods for the simulation of material failure
Dr.Mosab Banisalman
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2023/10/11
Re: [QE-users] QE-TDDFT
ivanpck-cetmic.unlp.edu.ar via users
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2023/10/11
Re: [QE-users] QE-TDDFT
Kazume NISHIDATE
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2023/10/11
Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
Iurii Timrov via users
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2023/10/11
[QE-users] QE-TDDFT
马雨薇
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2023/10/11
[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
马雨薇
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2023/10/11
Re: [QE-users] QE-TDDFT
ivanpck-cetmic.unlp.edu.ar via users
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2023/10/11
Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
Iurii Timrov via users
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2023/10/11
[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
马雨薇
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2023/10/11
Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
Kazume NISHIDATE
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2023/10/11
Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
Iurii Timrov via users
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2023/10/11
[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems
马雨薇
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2023/10/11
[QE-users] QE-TDDFT
马雨薇
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2023/10/11
Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges
Dorde DANGIC
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2023/10/11
Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges
Iurii Timrov via users
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2023/10/11
[QE-users] Self-consistent calculation of Hubbard U parameter diverges
Dorde DANGIC
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2023/10/10
Re: [QE-users] question about upf2plotcore.sh
Ishiyama , Takahisa_石山 貴久
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2023/10/10
Re: [QE-users] question about upf2plotcore.sh
Paolo Giannozzi
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2023/10/10
[QE-users] question about upf2plotcore.sh
Ishiyama , Takahisa_石山 貴久
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2023/10/08
[QE-users] how to plot the figure of spin charge density ?
Yue Qiang
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2023/10/07
Re: [QE-users] Job stopped on wfcs are random step
Paolo Giannozzi
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2023/10/07
Re: [QE-users] Problems instaling QE-7.2
Paolo Giannozzi
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2023/10/07
[QE-users] Job stopped on wfcs are random step
Aziz Ogutlu
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2023/10/06
[QE-users] Problems instaling QE-7.2
Luiz Felipe
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2023/10/06
[QE-users] Compute the higer order commutator [r, [r, H]], or in other sense commutator between r and the commutator between r and nonlocal potential
Tiwari, Vishal
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2023/10/06
Re: [QE-users] Test + Postdoctoral position
Paolo Giannozzi
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2023/10/06
[QE-users] Test + Postdoctoral position
Paolo Giannozzi
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2023/09/22
[QE-users] Error in routine davcio (25):
Collins Nganou
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2023/09/22
[QE-users] fatbands plot using run_example code in QE v7.2
RAJESH Dutta
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2023/09/22
Re: [QE-users] Infrared Intensity - unexpected values
Paolo Giannozzi
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2023/09/22
Re: [QE-users] Regarding error in hp.x calculation
Stefano Baroni
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2023/09/22
Re: [QE-users] Regarding error in hp.x calculation
Iurii Timrov via users
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2023/09/22
[QE-users] Regarding error in hp.x calculation
Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
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2023/09/21
Re: [QE-users] Error in Hubbard calculations
Lorenzo Paulatto
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2023/09/21
[QE-users] Error in Hubbard calculations
Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
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2023/09/20
Re: [QE-users] SCAN Functional not recognized in DOS.x
Fabrizio Ferrari Ruffino
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2023/09/20
[QE-users] Regarding screened exchange LDA calculations in quantum espresso
Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
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2023/09/19
Re: [QE-users] SCAN Functional not recognized in DOS.x
Jing Lian Ng
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2023/09/19
[QE-users] Infrared Intensity - unexpected values
ivanpck-cetmic.unlp.edu.ar via users
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2023/09/19
Re: [QE-users] SCAN Functional not recognized in DOS.x
Fabrizio Ferrari Ruffino
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2023/09/19
Re: [QE-users] Bond population
Guido Menichetti
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2023/09/18
[QE-users] Bond population
Akhil g.nair via users
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2023/09/18
Re: [QE-users] SCAN Functional not recognized in DOS.x
Jing Lian Ng
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2023/09/18
Re: [QE-users] QE compilation for Mac with Intel processor
Kliavinek, Sergei
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2023/09/18
Re: [QE-users] QE compilation for Mac with Intel processor
Kliavinek, Sergei
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2023/09/18
[QE-users] R: one question about the matrix element calculation
Pietro Davide Delugas
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2023/09/17
[QE-users] one question about the matrix element calculation
Yu, Jingjing
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2023/09/17
[QE-users] Error in bands.x calculation
Sri Mainak Mukherjee, Doctoral Research Scholar, Chemistry, SSSIHL
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2023/09/16
[QE-users] Regarding charged Vacancy
Satyasiban Dash ph19d005
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2023/09/15
Re: [QE-users] SCAN Functional not recognized in DOS.x
Fabrizio Ferrari Ruffino
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2023/09/15
[QE-users] Query Regarding Car-Parrinello Molecular Dynamics Convergence
Vinay Maithani
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2023/09/15
Re: [QE-users] Regarding error in epsilon.x file
Andrea Ferretti
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2023/09/15
[QE-users] Regarding error in epsilon.x file
Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
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2023/09/14
[QE-users] SCAN Functional not recognized in DOS.x
Jing Lian Ng
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2023/09/14
Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Theo Weinberger
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2023/09/14
[QE-users] R: QE compilation for Mac with Intel processor
Pietro Davide Delugas
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2023/09/13
[QE-users] QE compilation for Mac with Intel processor
Kliavinek, Sergei
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2023/09/13
Re: [QE-users] Why I can't compute the optical properties of my supercell?
Paolo Giannozzi
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2023/09/13
[QE-users] [Webinar] Materials informatics: Moving beyond screening via generative machine learning models
Dr.Mosab Banisalman
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2023/09/12
Re: [QE-users] Why I can't compute the optical properties of my supercell?
Paolo Giannozzi
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2023/09/12
Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Nicola Marzari via users
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2023/09/12
Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Theo Weinberger
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2023/09/12
Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Theo Weinberger
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2023/09/12
Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Iurii Timrov via users
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2023/09/12
Re: [QE-users] Spin counting in hp.x with paramagnetic metals
Iurii Timrov via users
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2023/09/12
[QE-users] Spin counting in hp.x with paramagnetic metals
Theo Weinberger
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2023/09/11
[QE-users] xpetra.x input file
Akhil g.nair via users
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2023/09/11
Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM
Paolo Giannozzi
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2023/09/09
Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM
Paolo Giannozzi
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2023/09/08
[QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM
Aziz Ogutlu
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2023/09/08
[QE-users] VDD charges and fractional PPs
Tom Demeyere via users
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2023/09/07
[QE-users] Query about axis conversion
poonamsharma
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2023/09/07
[QE-users] Berry Phase summary of polarization and conductivity
Rameswar Bhattacharjee
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2023/09/05
[QE-users] Pseudopotential with hole
Akhil g.nair via users
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2023/09/05
Re: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x
Iurii Timrov via users
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2023/09/04
[QE-users] How to decide q1, q2, and q3?? turbo_eels.x
Akhil g.nair via users
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2023/09/04
Re: [QE-users] question about last steps of vc-relax
Nicola Marzari via users
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2023/09/04
Re: [QE-users] question about last steps of vc-relax
Paolo Giannozzi
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2023/09/04
[QE-users] question about last steps of vc-relax
Konstantin Glazyrin
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2023/09/04
Re: [QE-users] Problem with turbo_spectrum.x
Iurii Timrov via users
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2023/09/04
Re: [QE-users] [SPAM] QE7bug
Paolo Giannozzi
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2023/09/03
[QE-users] Problem with turbo_spectrum.x
Akhil g.nair via users
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2023/09/02
Re: [QE-users] Missing empty state in SCF calculation
Kazume NISHIDATE
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2023/09/02
Re: [QE-users] Missing empty state in SCF calculation
Lorenzo Sponza
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2023/09/01
Re: [QE-users] Missing empty state in SCF calculation
Stefano Baroni
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2023/09/01
Re: [QE-users] Missing empty state in SCF calculation
Paolo Giannozzi
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2023/09/01
Re: [QE-users] Missing empty state in SCF calculation
Lorenzo Sponza
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2023/09/01
Re: [QE-users] Missing empty state in SCF calculation
Paolo Giannozzi
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2023/09/01
[QE-users] Missing empty state in SCF calculation
Lorenzo Sponza
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2023/09/01
[QE-users] On the use of the modified Becke-Johnson (TB09) functional
Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
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2023/08/31
Re: [QE-users] Error while compiling Unfold with Quantum ESPRESSO
Pietro Bonfa'
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2023/08/30
Re: [QE-users] Problem while running QE
Paolo Giannozzi
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2023/08/30
[QE-users] Print the gradient and Laplacian of the charge density
Ayoub Aouina
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2023/08/30
Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation
Owens, Jonathan (GE Vernova, US)
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2023/08/30
Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation
Paolo Giannozzi
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2023/08/30
Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation
Owens, Jonathan (GE Vernova, US)
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2023/08/30
Re: [QE-users] disk space consumption
Paolo Giannozzi
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2023/08/30
Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation
pdelu...@sissa.it
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2023/08/30
[QE-users] [QE-GPU] Phonon calculation freezing without explanation
Owens, Jonathan (GE Vernova, US)