Messages by Thread
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[QE-users] Negative modes in phonon dispersion calculation
LEKSHMI S M .
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[QE-users] ⚛️ See the GRIR443 benchmark in action — no supercomputer needed ⚛️
Eunice Oliveira
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[QE-users] Bloch (Kohn-Sham) orbitals in QE calculations
Shubham Patel
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[QE-users] Question about |psi|^2 2D plot (XCrySDen)
Toshiharu Higuchi via users
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[QE-users] The real space wavefunction by wfck2r.x
Yuvam Bhateja via users
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[QE-users] PWgui-7.0 cannot find itk in qe-7.4.1
Lustig, Steve via users
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[QE-users] force_convergence_criteria
Saroj Kumari, Dr
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[QE-users] Wrong data of reduced density gradient
jibiaoli
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[QE-users] Run error of local density of electronic entropy
jibiaoli
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[QE-users] Compile error of QE-7.4.1
jibiaoli
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[QE-users] manual choosing random_seed
Mpayami via users
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[QE-users] ld1.x problem for testing pseudo potential
Tomoya Naito
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[QE-users] Segmentation Fault in QE calculation
Sayan Mandal via users
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[QE-users] [GGA PBE error]
박기명
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[QE-users] Error while running quantum espresso in Macos
Monika Srivastava via users
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[QE-users] phonon linewidth calculation
Ivan Dario Arellano Ramirez
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[QE-users] Preserve space group during relaxation
Dr. Sheharyar Pervez Assistant Professor FES
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[QE-users] Non-collinear magnetism MPI run
Marios Georgiou via users
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Re: [QE-users] phonon dispersion
Paolo Giannozzi
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[QE-users] Trouble with MoSe2
AMOGH A .
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[QE-users] el_ph_sigma
LL via users
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[QE-users] Pair atoms from input with output atoms ?
Husak Michal via users
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[QE-users] Inconsistent paw.txt output from AIIDA and default Quantum Espresso
Wei Bin How
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[QE-users] YBCO (001) slabs: "convergence" problem
michele de angelis
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[QE-users] How to choose appropriate emass and dt in cp.x with occupations = 'ensemble'?
Ms.Shruthi A S via users
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[QE-users] Getting electrostatic potential in atomic site
Lorenzo Sponza
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[QE-users] problem with ph.x in calculating x-point phonon
?????? via users
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[QE-users] CPMD Setup Guidelines for Metallic 2D Heterostructure System
Ms.Shruthi A S via users
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[QE-users] QE convergence problem for molecular crystal
Si, Pradip via users
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[QE-users] Regarding the optimization of SCF calculations in supercells
Mateus Corradini Lopes
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[QE-users] Regarding query about HSE run in Quantum espresso
BINOY CHANDRA DEY via users
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[QE-users] Raman with DFT+U
Angsula Ghosh via users
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[QE-users] How does one read a wfck2r.x Post-processed file?
By_Doma via users
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[QE-users] [SPAM] Re: How does one read a wfck2r.x Post-processed file?
By_Doma via users
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[QE-users] How does one read a wfck2r.x Post-processed file?
By_Doma via users
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[QE-users] [SPAM]
By_Doma via users
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[QE-users] Parallelization levels
Abdesalem Houari via users
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[QE-users] Poor GPU scaling for Gamma-point-only calculation on multiple GPUs
Wang Xing
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[QE-users] Error in band structure calculations
Zhao Yi-Feng
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[QE-users] alat Units in VC-relax query
Sri Matta via users
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[QE-users] ?????? Which matrix the 'fildvscf' tag will calcualte?
???????? via users
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[QE-users] 答复: users Digest, Vol 214, Issue 10
Zhao Yi-Feng
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[QE-users] Which matrix the 'fildvscf' tag will calcualte?
???????? via users
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[QE-users] The long time takes in calculation of Computing stress and pressure during vc-relax
Zhao Yi-Feng
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Re: [QE-users] Format of the interatomic force constant .fc file
Lorenzo Paulatto
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[QE-users] VC_relax calculation
fatemeh mahmudi
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[QE-users] SCF Convergence Nosym
Ian Dunn via users
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Re: [QE-users] DFT+U+V neighbour allocation extremely slow and not parallelized
Timrov Iurii
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[QE-users] QE-GPU
Holger Euchner
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[QE-users] [SPAM] Electron-phonon coulpiong with Hubbard U
308481662 via users
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[QE-users] Request for resolving my issue
Danish Raaza via users
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Re: [QE-users] users Digest, Vol 213, Issue 23
Barsha Pal
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[QE-users] bfgs failed after 25 scf cycles and 23 bfgs steps, convergence not achieved
Barsha Pal
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Re: [QE-users] [SPAM] Incorrect Visualization of Ba₂ZrS₄ Body-Centered Tetragonal Structure in XCrySDen from Quantum ESPRESSO Input
Husak Michal via users
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[QE-users] Meaning of three G vectors sets
Lorenzo Sponza
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[QE-users] Units of velocity
Annam, Roshan Sameer
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[QE-users] Compatibility of lelfield = .true. with PAW Pseudopotentials
Minsung An
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[QE-users] Regarding not saving .xml in tmp directory
BINOY CHANDRA DEY via users
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[QE-users] Raman intensity can not display
LIANG Xiongyi
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[QE-users] Help in spin polarized calculation for surface dangling bonds
Lorenzo Sponza
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[QE-users] Error in NEB calculation: BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
jkmodi22
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[QE-users] which dispersion correction works for spinorbit ?
milias
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[QE-users] QE and BoltzTraP2 " inconsistent set of k points "erroe
YOSHIZAKI Takashi
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[QE-users] self_energy_storage.f90: warning #5462: Global name too long
孙家法
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[QE-users] Charge density difference calculation
owais farooq
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[QE-users] [QE-user Stress tensor result difference between qe and vasp
np_wangyi
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[QE-users] Regarding unit conversion for polarisation from C/m2 to C/m
jkmodi22
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[QE-users] Correct symmetry setup NaCl
Ian Dunn via users
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[QE-users] Vacuum potential after using assume isolated= 2d
NILOTPAL DEKA
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[QE-users] unit mismatch between PH generated frequencies and manually generated eigenvalues
Shubham Patel
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[QE-users] Test-suite failures with parallel QE
Ian Dunn via users
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[QE-users] importexport_binary.x executable missing in latest QE versions
Yuvam Bhateja via users
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[QE-users] How to Get the Occupation Number from QE?
谭 聪
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[QE-users] output file of Ni.pp shows namelist plot not found orinvalid.
owais farooq
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[QE-users] Problem with mBJ (tb09, meta-gga) calculations
Sergeev Gregory
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Re: [QE-users] QE crashes with non-local functionals
Pietro Davide Delugas
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[QE-users] Test-suite failing QE-7.4.1
Ian Dunn via users
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[QE-users] Issue when running phonon calculations with ph.x (qe.7.3.1)
H. BOUAFIA
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[QE-users] Elastic Constant with PWSCF in Quantum Espresso
Jonathan Konyi Kakulu
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[QE-users] Working principle of press tag in vc relax calculation
Anupriya Nyayban
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[QE-users] Symmetry Not Recognized in SCF Calculation for a 2D Carbon Allotrope (ibrav=6)
Zimmi Singh
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[QE-users] Symmetry handling for solid solution
Deoyani Shelke via users
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[QE-users] Carbon nanotube maker
Kazume NISHIDATE
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[QE-users] Issue with Molecular Orbital Plot in Quantum ESPRESSO (Cu₂Cl₆ System)
Prem Prakash Sahu