Messages by Thread
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[QE-users] N2 adsorption on Na surface
Federico Verdicchio
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[QE-users] Speed of valence electrons
KRISHNENDU MUKHERJEE via users
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[QE-users] [SPAM] Pencil decomposition makes phonon calculations slugish
jibiaoli
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[QE-users] [SPAM] pencil decomposition makes ph calculations slugish
jibiaoli
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[QE-users] Car-Parrinello - system requirements
Emerson Lyra
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[QE-users] Elastic constants calculation of Supercell
msz248342--- via users
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[QE-users] Phonon calculation with QE-7.3.1 diverges upon restart
Vahid Askarpour
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Re: [QE-users] Wrong phonon dispersion (Au) along X-K direction
Lorenzo Paulatto
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[QE-users] magnetic structure has larger periodicity than crystal structure
Johnson, Miles R.
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[QE-users] Question about the relations between Raman activities and Raman intensities dynmat.x
Thermo Boltzmann via users
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[QE-users] pp.x does not appear to recognize all atoms in the cell
Vahid Askarpour
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[QE-users] Supercell Relaxation for Perovskite compound
Hüseyin Yasin Uzunok via users
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[QE-users] [QE-GPU] GPU runs significantly slower than CPU runs.
Dyer, Brock
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[QE-users] inquiry about gaussian broadening in xspectra.x
Ishiyama , Takahisa_石山 貴久
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[QE-users] Where to get HGH-NLCC pseudopotential?
yike.huang via users
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[QE-users] How to find magnitude of k (wave vector) in hexagonal lattice cell(graphene)?
Md. Jahid Hasan Sagor
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[QE-users] To calculate the formation energy of substitutional metal dopant in a system with metal vacancy - reg
Nithish Sriram MKU-SCHOLAR
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[QE-users] Assistance with Plotting Individual Spin Channels of Molecular Orbitals in Transition Metal-Porphyrin System
Prem Prakash Sahu
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Re: [QE-users] ESM error
Minoru Otani
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[QE-users] Large time lag post software upgradation in HPC system
Niharika Joshi
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[QE-users] {Disarmed} projwfc namelist error
Ben Gade via users
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Re: [QE-users] users Digest, Vol 207, Issue 11
Toshiharu Higuchi via users
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[QE-users] epw.x has not been installed.
이건우
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[QE-users] Reduced mass?
Andrii Shyichuk via users
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[QE-users] Example of ESM-RISM do not work with gnu-QE installation but with oneapi-intel-QE works.
ROBERT MIKHAIL GUZMAN ARELLANO via users
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[QE-users] The orbitals of a hydrogen atom
Toshiharu Higuchi via users
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[QE-users] Questios about vc-relax in DFT U+V
ROBERT MIKHAIL GUZMAN ARELLANO via users
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[QE-users] Question about Superconducting Properties using lambda.x
Manish Kumar
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[QE-users] [Difficulty non-collinear magnetic order convergence]
박기명
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[QE-users] Problem occurred in test-suite after build.
이건우
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[QE-users] Bugs in cp.x from QE 7.2 affecting stresses calculated with US pseudos and CG
RABONE Jeremy
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[QE-users] Gw assisted relaxation calculation
Johnson, Miles R.
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[QE-users] [SPAM] How to change spin-orbit coupling strength
박기명
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[QE-users] Error in q2r.x
Md. Jahid Hasan Sagor
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[QE-users] It is neccesary to make a vc-relax in each DFT U+V calculation?
ROBERT MIKHAIL GUZMAN ARELLANO via users
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[QE-users] QE-GPU Running Error
Hazra, Shilpa
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[QE-users] Regarding query on DOS/Bands calculation
BINOY CHANDRA DEY via users
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[QE-users] Doubt regarding choice of conv_thr
Vinay Maithani
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[QE-users] Relaxation: bfgs failed after 4 scf cycles and 3 bfgs steps, convergence not achieved
aleksandr.doma--- via users
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Re: [QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed"
Paolo Giannozzi
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[QE-users] Error in neb.x - double free or corruption
Suraj P
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[QE-users] parallel parameter in qe
Marin via users
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[QE-users] Inquiry on Allocating 50 GB of Scratch Space for Quantum Espresso Calculations
MOSES NTSIFUL
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[QE-users] Guidance on Band Structure Calculation with HSE Hybrid Functional
MOSES NTSIFUL
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[QE-users] Possible error in documentation of matdyn.x (v 7.3.1)
Ghosh, Prasenjit
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[QE-users] The produced xsf files cannot be open by xcrysden
jibiaoli
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[QE-users] Convergence issue in relaxation calculation
Bhargab Kakati
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[QE-users] How do I optimize the cutoff energy for the wave function and the cutoff kinetic energy for the density?
fatemeh mahmudi
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[QE-users] [SPAM] Assistance with Convergence Issues of Surface Calculations
Vinay Maithani
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[QE-users] d3hess.x runs out of memory
Jan-Benedikt Weiss
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[QE-users] Negative values showing in real part of dielectric function of Silicon
Md. Jahid Hasan Sagor
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[QE-users] Bulk modulus and Total energy MgH2
RAQUEL YANES RODRIGUEZ
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[QE-users] Why is the Dirac point of the pristine graphene above the Fermi level through the calculation with Quantum Espresso?
宋克楠
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[QE-users] Adsorption calculation using Quantum ESPRESSO
Akhil g.nair via users
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Re: [QE-users] Wrong classes for C_6v
Paolo Giannozzi
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[QE-users] Fwd: Termination of magnetic calulations
Microsoft.com team
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[QE-users] Pseudopotential to approximate a free electron?
Alex Kirkpatrick
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[QE-users] Run PW/example10
Boyang Zheng
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[QE-users] Error in routine spinor (1)
wangzongyi via users
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[QE-users] Negative phonon frequency
Artur Durajski via users
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[QE-users] Error with libmbd QE-7.3.1
Kevin Allen
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[QE-users] Properly linking Environ3.0 module to QE v7.0
Tucker Allen via users
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Re: [QE-users] Error while using PWTK
Matic Poberznik
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[QE-users] S matrix not positive - MgH2 system
RAQUEL YANES RODRIGUEZ
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[QE-users] About Gridding Complex-Valued Wavefunctions for Spectroscopy Calculations
Barry (Yangtao) Li
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[QE-users] ELF calculation using QE 7.1 - reg
Nithish Sriram MKU-SCHOLAR
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[QE-users] Error while running convergence test on ecutwfc
Md. Jahid Hasan Sagor
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[QE-users] Relax calculation stops working without any error or CRASH file
Saiyed Tasnim Md Fahim
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[QE-users] Force (energy) relaxation threshold for elastic & phonon calculation: your experience
aleksandr.doma--- via users
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[QE-users] pool parallelism of unfold-x
박민규
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[QE-users] [SPAM] Fourier Transform of Local Pseudopotential and G=0 limit
Erik Schultheis via users
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[QE-users] Relaxation in silicon with a divacancy
David Fernandes Machado
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[QE-users] Initial density and wfc guesses from a converged calculation with coarser k mesh
Yang Liu
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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