Messages by Thread
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[QE-users] NEB convergence
imane BEZZAOUI
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[QE-users] Why does num=7 have positive and negative values?
Toshiharu Higuchi via users
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[QE-users] Best Strategy for Raman Mode Calculation in Magnetic Insulators Using QE
sdipak
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[QE-users] pw2bgw.x error in routine davcio (13): error writing file "./.hub1"
半城烟沙 via users
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[QE-users] Error in Phonon Calculations 'routine set_irr_sym_new (2811)'
Shubham Patel via users
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[QE-users] Re-QE input file clarification
Jodan Ebaya
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[QE-users] QE-input file clarification
Jodan Ebaya
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Re: [QE-users] High-symmetry path in bands.x differs from K_POINTS input
Vahid Askarpour
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[QE-users] Wavefunctions not readable from SCF in band structure calculation
Sergio Correal Lopez via users
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[QE-users] NEB calculation to investigate the energy barrier
IMANE BEZZAOUI
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[QE-users] How to calculate the Dynamical quadrupoles in the qe v7.5?
???????? via users
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[QE-users] setting in d3_tk.x input file
Annam, Roshan Sameer
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[QE-users] Does max value of k points in BZ change based on sampling?
Md Jahid Hasan Sagor
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[QE-users] Installation error of qe-7.5
jibiaoli
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[QE-users] Out of Memory on GPU cluster with SOC
Christian Kern
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[QE-users] Vc-relax file is keep on running
Monika Srivastava via users
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[QE-users] Clarification on the Atomic Coordinate System in Geometry Relaxation
Erik Hansen via users
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[QE-users] Add molecules in the metal slab
TUBAI CHOWDHURY
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[QE-users] Can phonon calculations be done on a GPU?
???????? via users
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[QE-users] Clarification on the Atomic Coordinate System in Geometry Relaxation
Erik Hansen via users
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[QE-users] VACUUM POTENTIAL NOT ZERO CALULATION
Barsha Pal
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[QE-users] NEB under lelfield
Masahito YOSHINO via users
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[QE-users] Question on using bands.x with nspin=2 and total_magnetization=1
Rameswar Bhattacharjee
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[QE-users] Question to the forum about QE Calculation
Imtiaz, Nafiz
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[QE-users] the number of k points in output file is different with that in input file
???????? via users
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[QE-users] How to obtained full dynamical matrix files in QE
SPPU/05097P/2021 OYOMO BILL C
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[QE-users] Optimization stuck at bfgs step
Barsha Pal
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[QE-users] Fermi Level in ESM-RISM
SOHIB AHMAD
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[QE-users] CASINO pseudopotentials - RAM overflow?
Christoph Wolf via users
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[QE-users] Slow AIMD (BOMD and CPMD) Calculation for Organic System – Need Advice
Hazra, Shilpa via users
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[QE-users] Help with Error in Quantum ESPRESSO 7.4.1
Maliheh Nazari
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[QE-users] GET BUCKLING IN OPTIMIZATION
Barsha Pal
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[QE-users] HSE OPTIMIZATION
Barsha Pal
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[QE-users] kpoint
Maral Zamani via users
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[QE-users] d3_tk.x code output files
Annam, Roshan Sameer
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[QE-users] Original Symmetry Operations Not Satisfied
TUBAI CHOWDHURY
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[QE-users] Linewidths
Annam, Roshan Sameer
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[QE-users] planar average electrostatic potential in c direction for a 2D material
Barsha Pal
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Re: [QE-users] Possible bug in the magnetization report in xml file
Pietro Davide Delugas
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[QE-users] Fwd: SPACE GROUP-POINT GROUP ERROR
Barsha Pal
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[QE-users] ZERO-POINT ENERGY IN QUANTUM ESPRESSO
Barsha Pal
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[QE-users] Speed up force calculations
Prasenjit Ghosh via users
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[QE-users] Request for Guidance on Calculating Piezoelectric Tensors Using Quantum ESPRESSO
T N Kulawardena
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[QE-users] spin projected DOS from SO computations
Ronald Cohen
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[QE-users] dvscf in Phonon calculations
Shubham Patel via users
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[QE-users] Wrong label in orbital projection
wangzongyi via users
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[QE-users] Discussion on random matrix generation in set_irr_new: GOE or GUE
songc...@mails.jlu.edu.cn
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[QE-users] [Webinar] Running QE on Cloud-Based HPC – Aug 5
Eunice Oliveira
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[QE-users] Negative charge density in slabs
Marios Georgiou via users
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[QE-users] Error in ph.x calculation of rare earth system
Yujia Teng
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[QE-users] QE on USA DOD machines
Tuttle, Blair Richard
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[QE-users] Problems with phonon calculation in qe-7.4.1
Ulrike Nitzsche
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[QE-users] Minimum Image Convention in compute_dipole.f90
Dyer, Brock via users
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[QE-users] Issues with activating OSCDFT calculations in Quantum Espresso
Gaikwad, Kunal via users
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[QE-users] Visitors to Video on QESB09 list in a full queue and can not be loaded
ZHUNG Andio
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[QE-users] Core potentials for Kumagai-Oba correction
Dr. Sheharyar Pervez Assistant Professor FES
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[QE-users] Quantum about inconsistent K 111 and gamma sampling
Shimin ZHANG via users
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[QE-users] Makov-Payne Correction During Geometry Optimizations
Dyer, Brock via users
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[QE-users] Puzzle in doing band unfolding
wangzongyi via users
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[QE-users] vc-md simulation: Pressure stays below target
Seitaro YAZAWA
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[QE-users] HSE band calculation, ACE potential not found or not readable
Anvari, Roozbeh
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[QE-users] [QE-GPU] pDOS abruptly ends before Fermi Energy
André Luiz Koch Liston
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[QE-users] Second order Raman modes
Gulshan Kumar via users
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[QE-users] Unable To Compile QE 7.2 on MacOS Sequoia 15.5
AMOGH A .
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[QE-users] Videos of QE-Summer School in 2009 on Materials Clouds could not be visited
ZHUNG Andio
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[QE-users] qe compiled with aocc and aocl is incompatible with ph.x
???????? via users
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[QE-users] Problem with computed bandgap
AISWARYA CHANDRAN via users
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[QE-users] Calculation of kinetic energy
ALFONSO GALLO BUENO
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Re: [QE-users] Lattice Constant Choice for Ni₂TiGe (Full-Heusler) Calculations
Lorenzo Paulatto
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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