Messages by Thread
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[QE-users] Hubbard+U+V and Error in routine offset_atom_wfc
Christoph Wolf
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[QE-users] How to change "c" parameter for TB09 meta-GGA through Spack
Roxana Morton
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[QE-users] [Re] Phonon calculation
Yang Liu
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[QE-users] Problem installing unfold.x
Michele Re Fiorentin
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[QE-users] Fw: Phonon calculation
Timon Moško
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[QE-users] [QE 7.0/GPU] Build configured with Autotools fails
Robert MIJAKOVIC
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[QE-users] [QE 7.0/GPU] Run built with CMake fails with cuFFT error
Robert MIJAKOVIC
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[QE-users] Thermostat details for molecular dynamics with pw.x
Steven Best
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[QE-users] [MATSQ WEBINAR] Prof. David Tonanek, “Potable Water for Everyone: Can Carbon Nanostructures Help?”
Minkyu Park
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[QE-users] turbo_eels.x results
Elio Physics
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[QE-users] Segmentation fault with ph.x in QE 6.6.0
pboulet
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[QE-users] Bands with ESM (Otani Minoru)
Aleksandra Oranskaia
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[QE-users] Spin-Polarized Raman Intensities
Connor Wilson
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[QE-users] Bands with ESM
Aleksandra Oranskaia
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[QE-users] Raman/IR Spectra of MgO
Connor Wilson
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[QE-users] molecule dismantled during 'relax'
Elio Physics
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[QE-users] Alpha_mix not resolving ph.x convergence failure
Jessica Johnson
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[QE-users] Crash "not orthogonal operation" in a vc-relax calculation
Fnukal Frantisek
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[QE-users] strange problem with new Hubbard input
Sergey Lisenkov
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[QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.
Stoppelman, John P
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[QE-users] help in understand why ph.x crashes with electron_phonon = 'interpolated'
patrizio . graziosi
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[QE-users] An enquiry about momentum transfer in TDDFPT
Elio Physics
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[QE-users] gamma_gamma
Aleksandra Oranskaia
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[QE-users] [SPAM] About Constant of motion for the CP lagrangian
???? via users
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[QE-users] Calculating charge using a PDOS file
Nia Pollard
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[QE-users] Total magnetization in QE
Rituparna Hazarika
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Re: [QE-users] Make problem on qe
Paolo Giannozzi
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[QE-users] question about epsilon.x
Sabrine Ayari
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[QE-users] c_bands: 1 eigenvalues not converged in ph.x
????  ; ?7?1?0?5 :   ; ???? via users
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[QE-users] NaN in output of alpha2f.x
Hire,Ajinkya C
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[QE-users] restarting the calculation
Aleksandra Oranskaia
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[QE-users] D3Q code application with vacancies
kenneth senados
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[QE-users] Regarding bands
Satyasiban Dash ph19d005
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[QE-users] Error - unknown cell_dofree ibrav
remya ud
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[QE-users] Reg - Absorption spectrum study
Vivek Christhunathan
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[QE-users] Error using wannier90.x
Elio Physics
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[QE-users] Cell_dofree='ibrav'
Paolo Giannozzi
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[QE-users] question related to relaxation
sabrine ayari
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Re: [QE-users] epsilon.x errors
Paolo Giannozzi
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[QE-users] QE GPU installation problems
Steve Prior
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[QE-users] unknown cell_dofree ibrav in vc_relax calculation
remya ud
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[QE-users] can someone figure out why I get this error please?
Lucian D. Filip
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[QE-users] Calaculation of Chern Number (Z2 invariant) from bands.x calculation ?
saramoh
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Re: [QE-users] Negative phonon frequency at qpoints away from Gamma
mkondrin
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Re: [QE-users] users Digest, Vol 177, Issue 18
Mohamed Saadi via users
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[QE-users] How can I calculate optical properties and get the correct PPs?
José Xavier via users
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[QE-users] some question about cpmd
???? via users
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[QE-users] Restart of pw.x molecular dynamics simulation and velocity read: QEv6.3
Steven Best
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[QE-users] about the boundary in cp.x
???? via users
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Re: [QE-users] users Digest, Vol 177, Issue 17
Vivek Christhunathan
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Re: [QE-users] epsilon calculation
Mohamed Saadi via users
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[QE-users] Bug of cp.x in QE 7.0 回复: segmentation fault occurred when reading restart with cp.x of QE7.0
likejiang
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[QE-users] segmentation fault occurred when reading restart with cp.x of QE7.0
likejiang
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[QE-users] About Fe2O3 sysdem FORCE converge
???? via users
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[QE-users] Mismatch of band structures calculated using PPs with and without atomic wavefunctions
Rajender Tiwari
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[QE-users] Advice for Parallel Execution
Robert Fleming
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[QE-users] Fwd: Problem with Band Structure Post-processing calculation
Jasleen Kaur via users
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[QE-users] BEA+Tin: memory limit
Victor Volkov
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[QE-users] how to set up the initial guess for antiferromagnetic system
Geng Sun
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[QE-users] Problem with the statement written in the output file of bands.x
Nita Bisht
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[QE-users] tutorial for the FCP method
Lucian D. Filip
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[QE-users] Direction of electric field and sawtooth-potential
Fabio Ferreira
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[QE-users] Regarding band gap error
Satyasiban Dash ph19d005
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[QE-users] projwfc -> MOs ?
Steven Kirk
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[QE-users] Is it necessary to do "vc-relax" with pw.x before doing CPMD with cp.x ?
likejiang
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[QE-users] Constrained DFT Calculations
Valentin VASSILEV GALINDO
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[QE-users] How to choose the pseudopotentials for CPMD simulation of the reduction of iron oxides (Fe2O3, Fe3O4 and FeO) by H2
likejiang
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[QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)
likejiang
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[QE-users] Difference between pw.x and cp.x for relax, ve-relax calculation
likejiang
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[QE-users] Symmetry dependent convergence
Franklin T Cerasoli via users
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[QE-users] Problem with Band Structure Post-processing calculation
Jasleen Kaur via users
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[QE-users] [SUSPECT ATTACHMENT REMOVED] Problems of installing QE 7.0
scy via users
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[QE-users] Differences between projwfc.dat and atomic_proj.xml
Léo Gaspard
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[QE-users] Heisenberg exchange
milouda bessimou
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[QE-users] lattice parameters using ev.x
Pooja Vyas
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[QE-users] Building QE 7.0 with LibXC?
Grigory Shamov
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[QE-users] Failure in installing QE 6.7 in a server
Jeffrey Tanudji
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[QE-users] Eigenvectors
ALEJANDRO ARIEL HEREDIA GUEVARA
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[QE-users] Phonon calculations of point defect in 2D hBN
Ken Sharman
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[QE-users] Writing .wfc error using pw.x
max
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[QE-users] electronic structure of (001) Nb
Roozbeh Anvari
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[QE-users] Reliable critical point finding in the density without CRITIC2?
Steven Kirk
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[QE-users] Regarding Piezoelectricity work flow
Srihari Venugopala Rao
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[QE-users] Absorption spectrum using TDDFPT (turbo_lanczos.x)
Vivek Christhunathan
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[QE-users] TR: Erreur from pw2wannier
milouda bessimou
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[QE-users] How to compute spin projections?
Luiz Gustavo Davanse da Silveira via users
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[QE-users] [QE-Users]Bader charge analysis using USPP
Anson Thomas
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[QE-users] Query regarding restarting the relax calculation with updated parameters
Dr. K. C. Bhamu
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[QE-users] S matrix not positive definite
j...@foxmail.com