Messages by Thread
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[QE-users] calculating Gibbs Free Energy
Melsa Rose Ducut via users
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[QE-users] Problems with symmetry and accuracy thermo_pw calculation
aleksandr.doma--- via users
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[QE-users] Restarting Interrupted SCF Calculations
wenusaras
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Re: [QE-users] ELF calculation using USPP in QE 7.1 - reg
pboulet
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[QE-users] DVSCF files reading in case of different systems/compilers
Kliavinek, Sergei
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[QE-users] Error during dielectric constant calculation with epsilon.x
Maria Francisca Coelho Queirós
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[QE-users] Band Gap Calculation at finite temperature in Large Band Gap Semiconductors using cp.x
Vinay Maithani
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[QE-users] Error in Phonon calculation while considering DFT-D3 corrections
Sayandeep GHOSH
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[QE-users] Silicon gap vs. temperature
David Fernandes Machado
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[QE-users] [SPAM] Error in routine postproc (pp.x)
Suraj P
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[QE-users] Puzzle in calculate bandstructure
wangzongyi via users
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[QE-users] Nickel slab not converging with SSSP efficiency.
Tom Demeyere via users
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[QE-users] Assistance Required for Memory Allocation Error in SCF Calculation
MOSES NTSIFUL
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[QE-users] Questions on obtaining Hubbard U and J by linear response
ZHANG Yichi
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[QE-users] To the OneAPI MPI user
Kazume NISHIDATE
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[QE-users] error reading input namelist -- d3hess.x
marco infantino
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[QE-users] Help for compilation with Nvidia HPC SDK
Mauro Francesco Sgroi via users
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[QE-users] issue with fermi level value
Bhargab Kakati
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[QE-users] Problem with the matrix
wangzongyi via users
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[QE-users] Relax calculation of organic molecule adsorbed on metal surface
Suraj P
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[QE-users] Junior Research Fellow post available in the field of ab-initio excitons
Sitangshu Bhattacharya
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[QE-users] Internal error, cannot bracket Ef in adsorption calculation
a.pramos
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[QE-users] GPU version gives different result from CPU version
Shimin ZHANG via users
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[QE-users] Query about porting QE on Ponte Vecchio architecture
Ruben Oscar WEHT via users
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[QE-users] Supercell for big G-type antiferromagnetic unit cell
Tarek
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[QE-users] About a buffer overflow problem
ky78maxi
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[QE-users] Incosistent energy contributions for 2D system
Lenz Fiedler
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[QE-users] Understanding the displacement vector given in pattern.xml files produced by ph.x
Bushra Ashraf
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[QE-users] big difference between scf fermi energy and nscf fermi energy
Bhargab Kakati
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[QE-users] Fatal error in PMPI_Comm_free: Invalid communicator
Md. Jahid Hasan Sagor
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Re: [QE-users] users Digest, Vol 204, Issue 18
Robinson Juma Musembi
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[QE-users] Pencil decomposition
Suraj P
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[QE-users] Phonon calculation error.
Gulshan Kumar via users
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[QE-users] Matdyn.x bands with negative frequency after a ph.x calculation
Martino Napoli - [email protected]
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[QE-users] Request for Guidance on HSE06 Hybrid Functional Calculations for Ag2O in Quantum ESPRESSO
MOSES NTSIFUL
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[QE-users] [SPAM] Re: Problem with restart_mode='restart'
Suraj P
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[QE-users] Problem with restart_mode='restart'
Suraj P
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[QE-users] hybrid pseudopotentials
dlduran
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[QE-users] Cholesky Decomposition Error
Antoine Moats
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[QE-users] Convergence criterion of maximally localized Wannier function.
임용식
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Re: [QE-users] users Digest, Vol 204, Issue 12
Suraj P
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[QE-users] Error with cppp.x
Anupriya Nyayban
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[QE-users] MPI error
Suraj P
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[QE-users] Coordination numbers algorithm
anne etindele via users
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[QE-users] dipole correction with assume isolated ESM
Lucian D. Filip
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[QE-users] Empty dynamical matrices files
Soham Ghosh
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[QE-users] How to generate average structure from an MD simulation?
Md. Jahid Hasan Sagor
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Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction
Lorenzo Paulatto
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[QE-users] [ DFT+U ] DOS for closed-shell systems
Lucas Francisco Rodriguez Almeida
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[QE-users] relax with assume_isolated='2D'
Lucian D. Filip
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[QE-users] Convergence issue of a 2x2x2 supercell with Ni (111) surface
Suraj P
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[QE-users] [SPAM] Convergence problems
Janiny
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[QE-users] Errors of phonon calculations with DFT-D3
jibiaoli
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Re: [QE-users] users Digest, Vol 203, Issue 22
sjang
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Re: [QE-users] Issue with NiO Band Structure Alignment Using Hubbard Correction
Johnson, Miles R.
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[QE-users] Input File Verification for Hydrogen Bond Analysis in QE
Le, Tran T.
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[QE-users] QE installation error with gpu
sjang
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[QE-users] input file format for ibrav2cell.x
Bhargab Kakati
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[QE-users] PHonon regression
Scott Brozell
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[QE-users] bands.x stops without any CRASH file
Bhargab Kakati
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[QE-users] Hybrid pseudopotential
Gulshan Kumar via users
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[QE-users] magnetic moment and absolute magnetization
Pooja Vyas
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[QE-users] Noncollinear DFT+U
Jinyuan Wu
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[QE-users] question related to point defect zpl and delta scf method
Marin Qiup
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[QE-users] MatSQ Upcoming Webinar: "Modeling structural transitions in condensed matter: order parameters and kinetic rates from affordable amounts of simulation data"
Gabriele Mogni
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[QE-users] Parallel calculation in two different nodes
H. BOUAFIA
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[QE-users] root not converged in phonon calculation
Marco Infantino
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[QE-users] Energy not decreasing when running vc-relax calculation with 'r2scan' functional
陈科帆
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[QE-users] Question about dyn file in phonon calculation
Esmaeili via users
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[QE-users] Recompilation of ZG.f90
Md. Jahid Hasan Sagor
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[QE-users] Not converging
Gulshan Kumar via users
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[QE-users] How to fix "ps-label wrong?" error in ld1.x code
陈科帆
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[QE-users] error in scf calculation using wyckoff positions
Pooja Vyas
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[QE-users] (no subject)
Pooja Vyas
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[QE-users] pp.x caused an error when treating hdf5 files
ＺＨＡＮＧＤＡＰＥＮＧ
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[QE-users] discontinuities in phonon band and 2D phonon bandstructure
EDUARDO ARIEL MENENDEZ PROUPIN
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Re: [QE-users] discontinuities in phonon band and 2D phonon bandstructure
Lorenzo Paulatto
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[QE-users] Puzzle in using Wannier90 to compare with the result obtained by qe7.3
wangzongyi via users
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[QE-users] Hubbard error in ph.x
Weng, Shih-Han
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[QE-users] how to obtain the EPC constant λ(ω) and the logarithmic average frequency ωln(ω) after I had the phonon spectra?
陶琨
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[QE-users] calculation of Coulomb and exchange integrals in QE
Daniel Hernangomez Perez
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[QE-users] different values of total and absolute magnetization for ferromagnetic Fe
Pooja Vyas
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[QE-users] HP.x does not produce Chi files if computing Q-points separately
O'Brien, Christopher John via users
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[QE-users] Explanation of Interatomic force constant file
Md. Jahid Hasan Sagor
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[QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab
启明 via users
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[QE-users] Relaxation on LaTe3
Alejandro Lasso Castillo via users
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[QE-users] Problem with memory in pw2wannier90.x
Ireneusz Buganski
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[QE-users] 回复: Pw.x Cell_factor issue
Guo, Mr Yiming (Bill) Guo
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[QE-users] Pw.x Cell_factor issue
Guo, Mr Yiming (Bill) Guo
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[QE-users] Lattice parameters at finite temperature
Md. Jahid Hasan Sagor
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[QE-users] Hubbard_l not set in init_hubbard (1) from bands.x
Lambertson, Evan
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[QE-users] Segmentation fault in qe-7.3 with DFT+U
Angus Gentles via users
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[QE-users] Segmentation fault in qe-7.3 using DFT+U supercell calculations
Angus Gentles via users
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[QE-users] vc-relax: symmetry issue
Pedro Augusto Franco Pinheiro Moreira via users
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[QE-users] Error with thermo_pw 1.9.1
H. BOUAFIA