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Re: [QE-users] ghost like bands ?
Paolo Giannozzi
[QE-users] Regarding band calculation of BiFeO3
Srihari Venugopala Rao
Re: [QE-users] users Digest, Vol 175, Issue 20
Naharin Jannath
Re: [QE-users] users Digest, Vol 175, Issue 20
sally issa
Re: [QE-users] users Digest, Vol 175, Issue 20
Lorenzo Paulatto
[QE-users] Nose-Hoover Chain in CPMD
ustbhh
[QE-users] Why is my VC-RELAX not showing converged result?
Naharin Jannath
Re: [QE-users] Why is my VC-RELAX not showing converged result?
sally issa
Re: [QE-users] Why is my VC-RELAX not showing converged result?
Lorenzo Paulatto
[QE-users] The difference between DFT-D and DFT-D2 in QE package
mohammad maymoun
Re: [QE-users] The difference between DFT-D and DFT-D2 in QE package
Johannes Meusburger - STFC UKRI via users
[QE-users] Query regarding MD simulation in quantum espreeso
Jyotirmoy Deb
[QE-users] error in band and pdos calculations
lahmer med ali
[QE-users] K points weights in Tc calculations
Piotr Szkudlarek
[QE-users] transition state- using quantum espresso.
kh_f_69 via users
Re: [QE-users] transition state- using quantum espresso.
Giuseppe Mattioli
[QE-users] Adsorption of molecules on the slab
kh_f_69 via users
Re: [QE-users] Adsorption of molecules on the slab
bulou
Re: [QE-users] Adsorption of molecules on the slab
kh_f_69 via users
[QE-users] [[QE-GPU]Any Plan for PHonon and EPW Module
kuangll via users
[QE-users] Applicability of DFT+U+J to Anisotropy Calculations
Peter Stoeckl via users
Re: [QE-users] Applicability of DFT+U+J to Anisotropy Calculations
Matteo Cococcioni
[QE-users] Error in PWCOND calculation
Mayuri Bora
Re: [QE-users] Error in PWCOND calculation
Mayuri Bora
Re: [QE-users] Error in PWCOND calculation
Stefano Baroni
[QE-users] Error in band structure calculation
DHILSHADA V.N.
Re: [QE-users] Error in band structure calculation
Giovanni Cantele
[QE-users] Non consistent C->P, P->C cell transformation generated by Quantum Espresso
Michal Husak
[QE-users] Molecule/slab case isn't converging
Omer Mutasim via users
Re: [QE-users] Molecule/slab case isn't converging
Omer Mutasim via users
[QE-users] Error during calculation U parameter with hp.x
Antonio Pancho Ramirez
Re: [QE-users] Error during calculation U parameter with hp.x
Iurii TIMROV via users
Re: [QE-users] Error during calculation U parameter with hp.x
Paolo Giannozzi
Re: [QE-users] Error during calculation U parameter with hp.x
Iurii TIMROV via users
[QE-users] MaX Yambo School @ ICTP, April 4-8 2022
Andrea Ferretti
[QE-users] exchange interaction parameters
Bezzaoui Iman
[QE-users] GCSCF - ESM-RISM
Ludovic Briquet
Re: [QE-users] GCSCF - ESM-RISM
Otani Minoru
[QE-users] Job termination
Tarek Hammad
[QE-users] Q points weights
Piotr Szkudlarek
[QE-users] APPLICATIONS OPEN & DEADLINE EXTENSION - Wannier 2022 Summer School (16-20 May 2022)
MARRAZZO ANTIMO
[QE-users] Probable bug in additional_kpoints.f90 subroutine
Prasenjit Ghosh
Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine
Lorenzo Paulatto
Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine
Prasenjit Ghosh
[QE-users] Probable bug in additional_kpoints.f90 subroutine
Aleksandra Oranskaia
Re: [QE-users] Probable bug in additional_kpoints.f90 subroutine
Lorenzo Paulatto
[QE-users] convergence NOT achieved using DFT+U
Antonio Pancho Ramirez
Re: [QE-users] convergence NOT achieved using DFT+U
Iurii TIMROV via users
Re: [QE-users] convergence NOT achieved using DFT+U
Paolo Giannozzi
Re: [QE-users] convergence NOT achieved using DFT+U
Antonio Pancho Ramirez
Re: [QE-users] convergence NOT achieved using DFT+U
Iurii TIMROV via users
[QE-users] Xcrysden on Mac OSX 12.1 Monterey
ganes
[QE-users] wrong total_weight error
Mohamed Ahmed Abd-Elati
Re: [QE-users] wrong total_weight error
Lorenzo Paulatto
Re: [QE-users] wrong total_weight error
Mohamed Ahmed Abd-Elati
[QE-users] wrong total_weight error
Mohamed Ahmed Abd-Elati
[QE-users] mismatch in number of G-vectors
Jagapathi Babu
Re: [QE-users] mismatch in number of G-vectors
Paolo Giannozzi
[QE-users] crash of band and pdos calculations
lahmer med ali
[QE-users] PLUMED with Quantum ESPRESSO
Phillips Hutchison
Re: [QE-users] PLUMED with Quantum ESPRESSO
Paolo Giannozzi
[QE-users] Fe (110) slab isn't converging
Omer Mutasim via users
Re: [QE-users] Fe (110) slab isn't converging
Thomas Brumme
Re: [QE-users] Fe (110) slab isn't converging
BARRETEAU Cyrille
Re: [QE-users] Fe (110) slab isn't converging
Giovanni Cantele
[QE-users] Phonon SCF does not converge with semicore pseudopotentials
Antonio Crepaldi
Re: [QE-users] Phonon SCF does not converge with semicore pseudopotentials
Lorenzo Paulatto
Re: [QE-users] Phonon SCF does not converge with semicore pseudopotentials
Antonio Crepaldi
Re: [QE-users] Problem with Cholesky
Paolo Giannozzi
Re: [QE-users] Problem with Cholesky
Kazume NISHIDATE
[QE-users] LDA normconserving pseudopoential Cu
Johannes Meusburger - STFC UKRI via users
Re: [QE-users] LDA normconserving pseudopoential Cu
Nicola Marzari via users
[QE-users] Number of wfc.dat files different from the number of k-points
Léo Gaspard
Re: [QE-users] Number of wfc.dat files different from the number of k-points
Paolo Giannozzi
Re: [QE-users] Number of wfc.dat files different from the number of k-points
Léo Gaspard
[QE-users] phonons calculations with -ni parallelization freezing
Pavel Ondračka
Re: [QE-users] phonons calculations with -ni parallelization freezing
Pavel Ondračka
[QE-users] Ce Pseudopotential (PAW) that contain 4f valence state
Omer Mutasim via users
Re: [QE-users] Ce Pseudopotential (PAW) that contain 4f valence state
Lorenzo Paulatto
Re: [QE-users] Ce Pseudopotential (PAW) that contain 4f valence state
William Hewett
[QE-users] zero magnetization in scf calculation
mitra helmi
Re: [QE-users] zero magnetization in scf calculation
mitra helmi
[QE-users] k point symmetry and open_grid.x error
Zeeshan Ahmad
Re: [QE-users] k point symmetry and open_grid.x error
Lorenzo Paulatto
[QE-users] ICOHP lobster and bond strength
Максим Арсентьев
[QE-users] Still fighting with OpenMPI issue in QE 7.0 cygwin64 build ...
Husak Michal
Re: [QE-users] ICOHP lobster and bond strength
Dr. K. C. Bhamu
[QE-users] Two important notices
Paolo Giannozzi
Re: [QE-users] Two important notices
Husak Michal
Re: [QE-users] Two important notices
Paolo Giannozzi
[QE-users] Band calculations for 2x2x2 supercell- stops after a while
Srihari Venugopala Rao
Re: [QE-users] Band calculations for 2x2x2 supercell- stops after a while
Pietro Bonfa'
Re: [QE-users] Band calculations for 2x2x2 supercell- stops after a while
Paolo Giannozzi
[QE-users] Changing masses of a dynamical matrix
Antoine Jay
Re: [QE-users] Changing masses of a dynamical matrix
Lorenzo Paulatto
[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Vahid Askarpour
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Vahid Askarpour
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
[QE-users] [SPAM] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
81Y3
Re: [QE-users] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
[QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.
zhishuohuang
Re: [QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.
Paolo Giannozzi
Re: [QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.
zhishuohuang
[QE-users] [Webinar] Prof. David Singh, “BoltzTraP and Electronic Transport in Solids"
Minkyu Park
[QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Lorenzo Paulatto
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
[QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
[QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Paolo Giannozzi
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Paolo Giannozzi
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Hongyi Zhao
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Shivam Kansara
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Hongyi Zhao
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Husak Michal
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Husak Michal
[QE-users] problem in running pw2wannier90.x
Soumendra Kumar Das
Re: [QE-users] problem in running pw2wannier90.x
Raghottam Sattigeri
[QE-users] Performance of Windows QE build (cygwin64, OpenMP, gfortran) low ...
Husak Michal
Re: [QE-users] problem in running pw2wannier90.x
Soumendra Kumar Das
Re: [QE-users] problem with NEB calculation- "problem computing cholesky"
Takahiro Chiba
[QE-users] Wannier 2022 Summer School (16-20 May 2022)
MARRAZZO ANTIMO
[QE-users] Failed relax calculation
sourav das
Re: [QE-users] Failed relax calculation
Paolo Giannozzi
[QE-users] A problem with U calculation (HP code)
Sergey Lisenkov
Re: [QE-users] A problem with U calculation (HP code)
Iurii TIMROV via users
[QE-users] Error in routine good_fft_order (1): invalid np
Husak Michal
[QE-users] Does QE contain any OpenMP optimization ?
Husak Michal
Re: [QE-users] Does QE contain any OpenMP optimization ?
Lorenzo Paulatto
Re: [QE-users] Does QE contain any OpenMP optimization ?
Paolo Giannozzi
Re: [QE-users] Does QE contain any OpenMP optimization ?
Husak Michal
[QE-users] Fail to build QE with MSYS2 and gfortran Fatal Error: device_auxfunc_interf.f90: No such file or directory
Husak Michal
[QE-users] how to choose properly the parameters value of nq1, nq2 nq3 in the ph.x inputfile.
Gang Yang
Re: [QE-users] how to choose properly the parameters value of nq1, nq2 nq3 in the ph.x inputfile.
Marcelo Falcão de Oliveira via users
[QE-users] Regarding pseudopotentials...
abhijith vg
Re: [QE-users] Regarding pseudopotentials...
Yifan Zhou via users
Re: [QE-users] Regarding pseudopotentials...
Pietro Davide Delugas
[QE-users] Bad performance of OpenMP builds linked to fftw3_omp
Husak Michal
[QE-users] Error in routine good_fft_order (1): invalid np
Husak Michal
[QE-users] Fatal Error: device_auxfunc_interf.f90: No such file or directory
Husak Michal
Re: [QE-users] Fatal Error: device_auxfunc_interf.f90: No such file or directory
Husak Michal
[QE-users] Input files for band structure calculation of g C4N3
DHILSHADA V.N.
[QE-users] PSlibrary not available
E.Lora
[QE-users] possible bug in bands calculation
Aleksandra Oranskaia
Re: [QE-users] possible bug in bands calculation
Vahid Askarpour
Re: [QE-users] possible bug in bands calculation
Aleksandra Oranskaia
[QE-users] [SPAM] Question regarding frequency
shubham kumar
[QE-users] Choice of awin for average.x calculations
Anson Thomas
Re: [QE-users] Choice of awin for average.x calculations
Lorenzo Paulatto
[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
patrizio . graziosi
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
[QE-users] Quantum espresso 7.0 Windows binary ....
Michal Husak
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
[QE-users] TS Dispersion
Carlo Nervi
Re: [QE-users] TS Dispersion
Paolo Giannozzi
Re: [QE-users] TS Dispersion
Johannes Meusburger - STFC UKRI via users
Re: [QE-users] TS Dispersion
Carlo Nervi
[QE-users] new qe superfeatures
Aleksandra Oranskaia
Re: [QE-users] new qe superfeatures
Iurii TIMROV via users
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
Re: [QE-users] new qe superfeatures
Lorenzo Paulatto
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
Re: [QE-users] new qe superfeatures
Lorenzo Paulatto
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
[QE-users] Correct QE build for Windows using OpenMP
Husak Michal
Re: [QE-users] new qe superfeatures
Lorenzo Paulatto
[QE-users] Regarding Phonon calculation
Satyasiban Dash ph19d005
[QE-users] Reconstruct the symmetry reduced mesh of phonon dispersion and get the eigenvectors
Simula, Kristoffer
[QE-users] Compiling without internet
Lorenzo Monacelli
Re: [QE-users] Compiling without internet
Paolo Giannozzi
Re: [QE-users] Compiling without internet
Lorenzo Monacelli
Earlier messages
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