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2022/02/14
[QE-users] Probable bug in additional_kpoints.f90 subroutine
Prasenjit Ghosh
2022/02/14
Re: [QE-users] wrong total_weight error
Mohamed Ahmed Abd-Elati
2022/02/14
Re: [QE-users] convergence NOT achieved using DFT+U
Paolo Giannozzi
2022/02/14
Re: [QE-users] convergence NOT achieved using DFT+U
Iurii TIMROV via users
2022/02/14
Re: [QE-users] wrong total_weight error
Lorenzo Paulatto
2022/02/14
[QE-users] convergence NOT achieved using DFT+U
Antonio Pancho Ramirez
2022/02/13
[QE-users] Xcrysden on Mac OSX 12.1 Monterey
ganes
2022/02/13
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
2022/02/13
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Hongyi Zhao
2022/02/13
[QE-users] wrong total_weight error
Mohamed Ahmed Abd-Elati
2022/02/12
Re: [QE-users] mismatch in number of G-vectors
Paolo Giannozzi
2022/02/12
[QE-users] mismatch in number of G-vectors
Jagapathi Babu
2022/02/11
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Shivam Kansara
2022/02/11
[QE-users] crash of band and pdos calculations
lahmer med ali
2022/02/10
Re: [QE-users] PLUMED with Quantum ESPRESSO
Paolo Giannozzi
2022/02/10
[QE-users] PLUMED with Quantum ESPRESSO
Phillips Hutchison
2022/02/10
Re: [QE-users] Fe (110) slab isn't converging
BARRETEAU Cyrille
2022/02/10
Re: [QE-users] Fe (110) slab isn't converging
Giovanni Cantele
2022/02/10
Re: [QE-users] Fe (110) slab isn't converging
Thomas Brumme
2022/02/10
[QE-users] Fe (110) slab isn't converging
Omer Mutasim via users
2022/02/09
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Husak Michal
2022/02/09
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
2022/02/09
Re: [QE-users] Phonon SCF does not converge with semicore pseudopotentials
Antonio Crepaldi
2022/02/09
Re: [QE-users] Phonon SCF does not converge with semicore pseudopotentials
Lorenzo Paulatto
2022/02/08
[QE-users] Phonon SCF does not converge with semicore pseudopotentials
Antonio Crepaldi
2022/02/08
Re: [QE-users] Problem with Cholesky
Kazume NISHIDATE
2022/02/08
Re: [QE-users] Problem with Cholesky
Paolo Giannozzi
2022/02/08
Re: [QE-users] LDA normconserving pseudopoential Cu
Nicola Marzari via users
2022/02/08
[QE-users] LDA normconserving pseudopoential Cu
Johannes Meusburger - STFC UKRI via users
2022/02/08
Re: [QE-users] phonons calculations with -ni parallelization freezing
Pavel Ondračka
2022/02/08
Re: [QE-users] Number of wfc.dat files different from the number of k-points
Léo Gaspard
2022/02/07
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Husak Michal
2022/02/07
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
2022/02/07
Re: [QE-users] Number of wfc.dat files different from the number of k-points
Paolo Giannozzi
2022/02/07
Re: [QE-users] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
2022/02/07
[QE-users] [SPAM] RE : Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
81Y3
2022/02/07
[QE-users] Number of wfc.dat files different from the number of k-points
Léo Gaspard
2022/02/07
[QE-users] phonons calculations with -ni parallelization freezing
Pavel Ondračka
2022/02/06
Re: [QE-users] Ce Pseudopotential (PAW) that contain 4f valence state
William Hewett
2022/02/06
Re: [QE-users] Ce Pseudopotential (PAW) that contain 4f valence state
Lorenzo Paulatto
2022/02/06
Re: [QE-users] k point symmetry and open_grid.x error
Lorenzo Paulatto
2022/02/06
[QE-users] Ce Pseudopotential (PAW) that contain 4f valence state
Omer Mutasim via users
2022/02/05
Re: [QE-users] zero magnetization in scf calculation
mitra helmi
2022/02/05
[QE-users] zero magnetization in scf calculation
mitra helmi
2022/02/05
[QE-users] k point symmetry and open_grid.x error
Zeeshan Ahmad
2022/02/04
Re: [QE-users] ICOHP lobster and bond strength
Dr. K. C. Bhamu
2022/02/04
[QE-users] Still fighting with OpenMPI issue in QE 7.0 cygwin64 build ...
Husak Michal
2022/02/04
[QE-users] ICOHP lobster and bond strength
Максим Арсентьев
2022/02/04
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
2022/02/04
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
2022/02/04
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
2022/02/04
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Hongyi Zhao
2022/02/04
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Paolo Giannozzi
2022/02/04
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
2022/02/04
[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
2022/02/04
Re: [QE-users] Two important notices
Paolo Giannozzi
2022/02/04
Re: [QE-users] Two important notices
Husak Michal
2022/02/04
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
2022/02/04
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
2022/02/04
[QE-users] Two important notices
Paolo Giannozzi
2022/02/04
Re: [QE-users] Impossible to download pseudopotential for QE test-suite
Paolo Giannozzi
2022/02/04
[QE-users] Impossible to download pseudopotential for QE test-suite
Husak Michal
2022/02/03
Re: [QE-users] Band calculations for 2x2x2 supercell- stops after a while
Paolo Giannozzi
2022/02/03
Re: [QE-users] Changing masses of a dynamical matrix
Lorenzo Paulatto
2022/02/03
Re: [QE-users] Band calculations for 2x2x2 supercell- stops after a while
Pietro Bonfa'
2022/02/03
[QE-users] Band calculations for 2x2x2 supercell- stops after a while
Srihari Venugopala Rao
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
2022/02/03
Re: [QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Ye Luo
2022/02/03
[QE-users] Tracing MPI buidl of QE 7.0 malfuction (gfortranm OpenMPI).
Husak Michal
2022/02/03
[QE-users] Changing masses of a dynamical matrix
Antoine Jay
2022/02/03
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
2022/02/03
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Vahid Askarpour
2022/02/03
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
2022/02/03
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
2022/02/03
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Vahid Askarpour
2022/02/03
Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Iurii TIMROV via users
2022/02/03
[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)
Bezzaoui Iman
2022/02/03
Re: [QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.
zhishuohuang
2022/02/03
Re: [QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.
Paolo Giannozzi
2022/02/03
[QE-users] Different phonon frequencies at Gamma point via q2r.x + dynmat.x and matdyn.x calculation.
zhishuohuang
2022/02/03
Re: [QE-users] problem in running pw2wannier90.x
Soumendra Kumar Das
2022/02/02
[QE-users] [Webinar] Prof. David Singh, “BoltzTraP and Electronic Transport in Solids"
Minkyu Park
2022/02/01
[QE-users] Performance of Windows QE build (cygwin64, OpenMP, gfortran) low ...
Husak Michal
2022/02/01
Re: [QE-users] Crystal structure changes while doing vc-relax calculation.
Lorenzo Paulatto
2022/02/01
[QE-users] Crystal structure changes while doing vc-relax calculation.
Vivek Christhunathan
2022/01/31
Re: [QE-users] problem in running pw2wannier90.x
Raghottam Sattigeri
2022/01/31
[QE-users] problem in running pw2wannier90.x
Soumendra Kumar Das
2022/01/31
Re: [QE-users] Does QE contain any OpenMP optimization ?
Husak Michal
2022/01/31
Re: [QE-users] Failed relax calculation
Paolo Giannozzi
2022/01/31
Re: [QE-users] problem with NEB calculation- "problem computing cholesky"
Takahiro Chiba
2022/01/31
[QE-users] Wannier 2022 Summer School (16-20 May 2022)
MARRAZZO ANTIMO
2022/01/30
[QE-users] Failed relax calculation
sourav das
2022/01/30
Re: [QE-users] Does QE contain any OpenMP optimization ?
Paolo Giannozzi
2022/01/30
Re: [QE-users] Does QE contain any OpenMP optimization ?
Lorenzo Paulatto
2022/01/29
[QE-users] Does QE contain any OpenMP optimization ?
Husak Michal
2022/01/29
[QE-users] Error in routine good_fft_order (1): invalid np
Husak Michal
2022/01/29
Re: [QE-users] A problem with U calculation (HP code)
Iurii TIMROV via users
2022/01/28
[QE-users] A problem with U calculation (HP code)
Sergey Lisenkov
2022/01/28
[QE-users] Fail to build QE with MSYS2 and gfortran Fatal Error: device_auxfunc_interf.f90: No such file or directory
Husak Michal
2022/01/28
Re: [QE-users] Fatal Error: device_auxfunc_interf.f90: No such file or directory
Husak Michal
2022/01/28
[QE-users] Fatal Error: device_auxfunc_interf.f90: No such file or directory
Husak Michal
2022/01/28
[QE-users] Error in routine good_fft_order (1): invalid np
Husak Michal
2022/01/27
[QE-users] Bad performance of OpenMP builds linked to fftw3_omp
Husak Michal
2022/01/27
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
2022/01/27
[QE-users] how to choose properly the parameters value of nq1, nq2 nq3 in the ph.x inputfile.
Gang Yang
2022/01/26
Re: [QE-users] Regarding pseudopotentials...
Pietro Davide Delugas
2022/01/26
Re: [QE-users] Regarding pseudopotentials...
Yifan Zhou via users
2022/01/26
[QE-users] Regarding pseudopotentials...
abhijith vg
2022/01/26
Re: [QE-users] new qe superfeatures
Lorenzo Paulatto
2022/01/26
[QE-users] Correct QE build for Windows using OpenMP
Husak Michal
2022/01/26
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/26
[QE-users] Input files for band structure calculation of g C4N3
DHILSHADA V.N.
2022/01/25
Re: [QE-users] possible bug in bands calculation
Aleksandra Oranskaia
2022/01/25
[QE-users] PSlibrary not available
E.Lora
2022/01/24
Re: [QE-users] possible bug in bands calculation
Vahid Askarpour
2022/01/24
[QE-users] possible bug in bands calculation
Aleksandra Oranskaia
2022/01/24
[QE-users] Fixing atomic positions while vc-relax with cell_dofree
Antoine Jay
2022/01/24
[QE-users] [SPAM] Question regarding frequency
shubham kumar
2022/01/24
[QE-users] (no subject)
shubham kumar
2022/01/24
Re: [QE-users] new qe superfeatures
Lorenzo Paulatto
2022/01/22
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/21
Re: [QE-users] Choice of awin for average.x calculations
Lorenzo Paulatto
2022/01/21
[QE-users] Choice of awin for average.x calculations
Anson Thomas
2022/01/21
[QE-users] Quantum espresso 7.0 Windows binary ....
Michal Husak
2022/01/20
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
2022/01/20
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users
2022/01/20
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
2022/01/19
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
patrizio . graziosi
2022/01/19
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users
2022/01/19
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
2022/01/19
Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Hongyi Zhao
2022/01/19
[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x
Marcelo Falcão de Oliveira via users
2022/01/19
Re: [QE-users] TS Dispersion
Carlo Nervi
2022/01/19
Re: [QE-users] TS Dispersion
Johannes Meusburger - STFC UKRI via users
2022/01/19
Re: [QE-users] TS Dispersion
Paolo Giannozzi
2022/01/19
[QE-users] TS Dispersion
Carlo Nervi
2022/01/18
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/18
Re: [QE-users] new qe superfeatures
Lorenzo Paulatto
2022/01/18
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/18
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/17
Re: [QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/17
[QE-users] Re?? Re?? error on running turbo_lanczos.x with MPI
?? via users
2022/01/17
Re: [QE-users] Re?? error on running turbo_lanczos.x with MPI
Iurii TIMROV via users
2022/01/17
Re: [QE-users] new qe superfeatures
Iurii TIMROV via users
2022/01/17
Re: [QE-users] Reconstruction problem in hp.x
Iurii TIMROV via users
2022/01/17
[QE-users] new qe superfeatures
Aleksandra Oranskaia
2022/01/16
[QE-users] Re?? error on running turbo_lanczos.x with MPI
?? via users
2022/01/15
[QE-users] Regarding Phonon calculation
Satyasiban Dash ph19d005
2022/01/15
Re: [QE-users] Reconstruction problem in hp.x
Vahid Askarpour
2022/01/14
[QE-users] Reconstruct the symmetry reduced mesh of phonon dispersion and get the eigenvectors
Simula, Kristoffer
2022/01/14
Re: [QE-users] Compiling without internet
Lorenzo Monacelli
2022/01/14
Re: [QE-users] Compiling without internet
Paolo Giannozzi
2022/01/14
[QE-users] Compiling without internet
Lorenzo Monacelli
2022/01/14
[QE-users] summary of md in pw.x
Giuseppe Mattioli
2022/01/13
Re: [QE-users] error on running turbo_lanczos.x with MPI
Iurii TIMROV via users
2022/01/13
[QE-users] error on running turbo_lanczos.x with MPI
?? via users
2022/01/12
[QE-users] BURAI cannot mpirun pw.x
Luc Fruchter
2022/01/12
Re: [QE-users] Reconstruction problem in hp.x
Vahid Askarpour
2022/01/12
Re: [QE-users] Reconstruction problem in hp.x
Iurii TIMROV via users
2022/01/11
Re: [QE-users] Reconstruction problem in hp.x
Vahid Askarpour
2022/01/11
[QE-users] BURAI cannot mpirun pw.x
Luc Fruchter
2022/01/11
Re: [QE-users] Reconstruction problem in hp.x
Iurii TIMROV via users
2022/01/10
[QE-users] [Webinar announce] Philip Kim, “Stacking van der Waals atomic layers: quest for new quantum materials”
Minkyu Park
2022/01/10
[QE-users] Reconstruction problem in hp.x
Vahid Askarpour
2022/01/10
[QE-users] etot_conv_thr
HUSSAM BOUAAMLAT
2022/01/10
Re: [QE-users] Help
Hongyi Zhao
2022/01/10
Re: [QE-users] Help
Lorenzo Paulatto
2022/01/09
Re: [QE-users] Questions on cp.x and pw.x
Mahmoud Payami Shabestari via users
2022/01/09
[QE-users] [SPAM] d3q download for QE7.0
黄建啟
2022/01/07
[QE-users] Questions on cp.x and pw.x
Mahmoud Payami Shabestari via users
2022/01/07
Re: [QE-users] Phonon with SOC calculation in ver6.3 and older version
Paolo Giannozzi
2022/01/05
Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0
Mahmoud Payami Shabestari via users
2022/01/05
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
patrizio . graziosi
2022/01/05
Re: [QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented
Iurii TIMROV via users
2022/01/05
Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0
Paolo Giannozzi
2022/01/04
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
Charlie Montross
2022/01/04
Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points
Thomas Brumme
2022/01/04
Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points
José Xavier via users
2022/01/04
[QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented
Anish Das
2022/01/04
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
Paolo Giannozzi
2022/01/04
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
deepti rajpoot
2022/01/04
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
deepti rajpoot
2022/01/04
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
Deepti Rajpoot
2022/01/04
Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points
Kazume NISHIDATE
2022/01/04
Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points
Kazume NISHIDATE
2022/01/04
Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)
Paolo Giannozzi
2022/01/04
Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points
Paolo Giannozzi
2022/01/04
[QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points
José Xavier via users
2022/01/03
[QE-users] Problem with NSCF and PDOS calculations (with vacuum)
deepti rajpoot
2022/01/03
Re: [QE-users] open_grid.x error
Lorenzo Paulatto
2022/01/03
[QE-users] Application of electric field
Satyasiban Dash ph19d005
2022/01/03
[QE-users] Band structure calculation including spin polarization
DHILSHADA V.N.
2022/01/03
[QE-users] cp.x_6.4.1 vs cp.x_7.0
Mahmoud Payami Shabestari via users
2022/01/02
[QE-users] Phonon with SOC calculation in ver6.3 and older version
Badrul Abidin
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