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[QE-users] Error when restarting vc-relax
井 阿玲
[QE-users] Electron affinity (average.x)
Abhijeet Jaysingrao Kale (P18PH001)
[QE-users] [QE-GPU] Input is ignored in vc-relax calculation
Yuvam Bhateja
Re: [QE-users] [QE-GPU] Input is ignored in vc-relax calculation
Lorenzo Paulatto
Re: [QE-users] [QE-GPU] Input is ignored in vc-relax calculation
Yuvam Bhateja
Re: [QE-users] [QE-GPU] Input is ignored in vc-relax calculation
Pietro Bonfa
Re: [QE-users] [QE-GPU] Input is ignored in vc-relax calculation
Yuvam Bhateja
[QE-users] SCAN + SOC in QE
Kamel Demmouche
[QE-users] Constrained magnetism calculations question
Felix Frontini
[QE-users] Question about vdW - BEEF function
Malathe Khalil
[QE-users] HSE band structures
Shivesh Sivakumar
Re: [QE-users] HSE band structures
Kamel Demmouche
[QE-users] Error in computing Mean Square Displacement using QHA
Pooja Vyas
[QE-users] qe 6.5 seemingly cannot use libxc 5.0.0
José C . Conesa
Re: [QE-users] qe 6.5 seemingly cannot use libxc 5.0.0
Kamel Demmouche
Re: [QE-users] qe 6.5 seemingly cannot use libxc 5.0.0
José C . Conesa
Re: [QE-users] qe 6.5 seemingly cannot use libxc 5.0.0
Lorenzo Monacelli
[QE-users] [QE-user] QE on AIIDA labs
Yuvam Bhateja
Re: [QE-users] [QE-user] QE on AIIDA labs
Ercole Loris
Re: [QE-users] [QE-user] QE on AIIDA labs
Yuvam Bhateja
[QE-users] Newly-engineered Materials Cloud Archive unveiled
Giovanni Pizzi
[QE-users] Newly-engineered Materials Cloud Archive unveiled
Nicola Marzari
[QE-users] efficient parallelization on a system without Infiniband
Michal Krompiec
Re: [QE-users] efficient parallelization on a system without Infiniband
Ye Luo
Re: [QE-users] efficient parallelization on a system without Infiniband
Michal Krompiec
Re: [QE-users] efficient parallelization on a system without Infiniband
Paolo Giannozzi
Re: [QE-users] efficient parallelization on a system without Infiniband
Paolo Giannozzi
[QE-users] [SUSPECT ATTACHMENT REMOVED] QE-GPU version 6.5: cegterg cannot allocate vc_d
Simone Del Puppo
Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] QE-GPU version 6.5: cegterg cannot allocate vc_d
Pietro Bonfa
[QE-users] Still not a group! symmetry disabled
mkondrin
Re: [QE-users] Still not a group! symmetry disabled
Lorenzo Paulatto
Re: [QE-users] Still not a group! symmetry disabled
mkondrin
Re: [QE-users] Still not a group! symmetry disabled
Paolo Giannozzi
Re: [QE-users] Still not a group! symmetry disabled
mkondrin
[QE-users] Environ and nmr calculations
Thomas Verrijdt
[QE-users] Run time error
Pooja Vyas
Re: [QE-users] Run time error
Paolo Giannozzi
Re: [QE-users] Run time error
Pooja Vyas
Re: [QE-users] Run time error
Lorenzo Monacelli
Re: [QE-users] Run time error
Pooja Vyas
Re: [QE-users] Run time error
Paolo Giannozzi
[QE-users] [QE-GPU] Quantum ESPRESSO on amd gpu
Yuvam Bhateja
[QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy
Felix Frontini
Re: [QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy
Paolo Giannozzi
Re: [QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy
Felix Frontini
[QE-users] k-points and path for Band structure calculation
Chaman Gupta
[QE-users] Dipole moment of the CO2 molecule
ENDALE ABEBE
Re: [QE-users] Dipole moment of the CO2 molecule
Giovanni Cantele
Re: [QE-users] Dipole moment of the CO2 molecule
ENDALE ABEBE
[QE-users] pseudopotential for spin-orbit calculation with hybrid functional
JULIEN, CLAUDE, PIERRE BARBAUD
Re: [QE-users] pseudopotential for spin-orbit calculation with hybrid functional
Giuseppe Mattioli
Re: [QE-users] pseudopotential for spin-orbit calculation with hybrid functional
BARRETEAU Cyrille
[QE-users] negative fermi level
Neelam Swarnkar
Re: [QE-users] negative fermi level
Stefano de Gironcoli
Re: [QE-users] negative fermi level
Neelam Swarnkar
[QE-users] [QE-GPU] Quantum ESPRESSO on Google colab
Yuvam Bhateja
Re: [QE-users] [QE-GPU] Quantum ESPRESSO on Google colab
Pietro Bonfa
[QE-users] Fortran run time error while using q2r.x
Pooja Vyas
[QE-users] [ERRATA] Quantum ESPRESSO web sites
Stefano Baroni
[QE-users] Quantum ESPRESSO web sites
Stefano Baroni
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Hongyi Zhao
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Paolo Giannozzi
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Hongyi Zhao
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Paolo Giannozzi
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Hongyi Zhao
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Sebastian Hütter
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Giuseppe Mattioli
Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.
Nicola Marzari
[QE-users] meta GGA + SOC in QE
Kamel Demmouche
[QE-users] SCAN functional in QE-6.5
Sergey Lisenkov
Re: [QE-users] SCAN functional in QE-6.5
Fabrizio Ferrari
Re: [QE-users] SCAN functional in QE-6.5
Sergey Lisenkov
Re: [QE-users] SCAN functional in QE-6.5
Fabrizio Ferrari
Re: [QE-users] SCAN functional in QE-6.5
Sergey Lisenkov
Re: [QE-users] SCAN functional in QE-6.5
Sergey Lisenkov
Re: [QE-users] SCAN functional in QE-6.5
Fabrizio Ferrari
Re: [QE-users] SCAN functional in QE-6.5
Lorenzo Paulatto
Re: [QE-users] SCAN functional in QE-6.5
Fabrizio Ferrari
Re: [QE-users] SCAN functional in QE-6.5
Sergey Lisenkov
[QE-users] surface energy calculations
Malathe Khalil
Re: [QE-users] Surface Energy Calculations
Victor Bermudez
[QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE?
ENDALE ABEBE
Re: [QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE?
Guido Fratesi
Re: [QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE?
ENDALE ABEBE
[QE-users] How to obtain spin-state in QE?
sahar mohammadi
Re: [QE-users] How to obtain spin-state in QE?
Stefano de Gironcoli
[QE-users] GRID Implementation for ph.x -Estimating individual Q-point time
Baer, Bradly
Re: [QE-users] GRID Implementation for ph.x -Estimating individual Q-point time
Claudio A. Perottoni
Re: [QE-users] GRID Implementation for ph.x -Estimating individual Q-point time
Baer, Bradly
[QE-users] Monitoring the ion velocities in pw.x
Holzwarth, Natalie
[QE-users] k-points selection for Band Structure calculation
Chaman Gupta
Re: [QE-users] k-points selection for Band Structure calculation
pboulet
[QE-users] SIGSEGV fault in phonon calculation
时若晨
Re: [QE-users] SIGSEGV fault in phonon calculation
Dominik Gresch
[QE-users] Difference between Geometry Optimization and a SCF calculation
Chaman Gupta
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
M.J. Hutcheon
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
Chaman Gupta
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
M.J. Hutcheon
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
Chaman Gupta
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
Chaman Gupta
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
M.J. Hutcheon
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
Chaman Gupta
Re: [QE-users] Difference between Geometry Optimization and a SCF calculation
Giuseppe Mattioli
[QE-users] running error with ubuntu-20.04
Haider Abbas
Re: [QE-users] running error with ubuntu-20.04
Lorenzo Paulatto
[QE-users] BURAI GUI
Michal Krompiec
[QE-users] Issues in restart_mode = 'restart'
Vivek Christhunathan
Re: [QE-users] Issues in restart_mode = 'restart'
Paolo Giannozzi
Re: [QE-users] Issues in restart_mode = 'restart'
Oleksandr Motornyi
[QE-users] Charged Convergence Issues
Robert Stanton
Re: [QE-users] Charged Convergence Issues
Giuseppe Mattioli
Re: [QE-users] Charged Convergence Issues
Nicola Marzari
[QE-users] Projected Band Structure
Amreen Bano
Re: [QE-users] Projected Band Structure
ENDALE ABEBE
[QE-users] Error in routine latgen (13): wrong celldm(3)
Mauro Sgroi
Re: [QE-users] Error in routine latgen (13): wrong celldm(3)
Mauro Sgroi
Re: [QE-users] Error in routine latgen (13): wrong celldm(3)
Lorenzo Paulatto
Re: [QE-users] Error in routine latgen (13): wrong celldm(3)
Paolo Giannozzi
Re: [QE-users] Error in routine latgen (13): wrong celldm(3)
Mauro Sgroi
Re: [QE-users] Error in routine latgen (13): wrong celldm(3)
Paolo Giannozzi
Re: [QE-users] Error in routine latgen (13): wrong celldm(3)
Mauro Sgroi
[QE-users] temperature fluctuations in NVT ensemble - Car-Parinello calculations
Zahra Nourbakhsh
[QE-users] temperature fluctuations in NVT ensemble in Car-Parinello calculations
Zahra Nourbakhsh
[QE-users] Momentum matrix element discontinuity at Gamma point (possible reference help?)
L Y
[QE-users] band gap
Neelam Swarnkar
[QE-users] nscf calculation of 2x2x2 Si supercell
Fariba Islam
Re: [QE-users] nscf calculation of 2x2x2 Si supercell
pdelugas
Re: [QE-users] nscf calculation of 2x2x2 Si supercell
Stefano Baroni
Re: [QE-users] nscf calculation of 2x2x2 Si supercell
Stefano de Gironcoli
Re: [QE-users] nscf calculation of 2x2x2 Si supercell
Fariba Islam
Re: [QE-users] nscf calculation of 2x2x2 Si supercell
Stefano Baroni
Re: [QE-users] nscf calculation of 2x2x2 Si supercell
Stefano Baroni
[QE-users] ESM does not converge
Antonio Crepaldi
Re: [QE-users] ESM does not converge
Weitzner, Stephen Eric
Re: [QE-users] ESM does not converge
Antonio Crepaldi
[QE-users] Strange total force with ESM on gpu-QE 6.5
Michele Re Fiorentin
Re: [QE-users] Strange total force with ESM on gpu-QE 6.5
Paolo Giannozzi
Re: [QE-users] Strange total force with ESM on gpu-QE 6.5
Michele Re Fiorentin
Re: [QE-users] Strange total force with ESM on gpu-QE 6.5
Pietro Bonfa
[QE-users] NEB.x: large error in first image, applying Electric field
Masum Alihosseini
Re: [QE-users] NEB.x: large error in first image, applying Electric field
Jibiao Li
[QE-users] Momentum matrix element on PBE+U
Shivesh Sivakumar
Re: [QE-users] Momentum matrix element on PBE+U
Timrov Iurii
Re: [QE-users] Momentum matrix element on PBE+U
lot fun
Re: [QE-users] Momentum matrix element on PBE+U
Timrov Iurii
Re: [QE-users] Momentum matrix element on PBE+U
Shivesh Sivakumar
Re: [QE-users] Momentum matrix element on PBE+U
Timrov Iurii
Re: [QE-users] Momentum matrix element on PBE+U
L Y
Re: [QE-users] Momentum matrix element on PBE+U
Timrov Iurii
Re: [QE-users] Momentum matrix element on PBE+U
Timrov Iurii
Re: [QE-users] Momentum matrix element on PBE+U
L Y
Re: [QE-users] Momentum matrix element on PBE+U
Timrov Iurii
[QE-users] error message: wrong offset
Adrian Popescu
Re: [QE-users] error message: wrong offset
Timrov Iurii
Re: [QE-users] error message: wrong offset
Adrian Popescu
Re: [QE-users] error message: wrong offset
Nicola Marzari
Re: [QE-users] error message: wrong offset
Nicola Marzari
Re: [QE-users] error message: wrong offset
Adrian Popescu
Re: [QE-users] error message: wrong offset
Timrov Iurii
Re: [QE-users] error message: wrong offset
Paolo Giannozzi
Re: [QE-users] error message: wrong offset
Timrov Iurii
Re: [QE-users] error message: wrong offset
Paolo Giannozzi
[QE-users] DFPT getting stuck
M.J. Hutcheon
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
M.J. Hutcheon
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
Paolo Giannozzi
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
M.J. Hutcheon
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
Lorenzo Paulatto
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
M.J. Hutcheon
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
Lorenzo Paulatto
Re: [QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE]
Paolo Giannozzi
[QE-users] generate the pseudopotential
r zh
Re: [QE-users] generate the pseudopotential
Lorenzo Paulatto
[QE-users] Non-convergence in PWscf without smearing and phonon calculation
ykhuang
Re: [QE-users] Non-convergence in PWscf without smearing and phonon calculation
Lorenzo Paulatto
Re: [QE-users] Non-convergence in PWscf without smearing and phonon calculation
ykhuang
[QE-users] Momentum matrix element in PBE+U
Shivesh Sivakumar
[QE-users] nscf in super cell
Fariba Islam
Re: [QE-users] nscf in super cell
Paolo Giannozzi
Re: [QE-users] nscf in super cell
Fariba Islam
Re: [QE-users] nscf in super cell
Fariba Islam
Re: [QE-users] nscf in super cell
pboulet
[QE-users] hybrid functional
Fariba Islam
[QE-users] hybrid functional
Fariba Islam
Re: [QE-users] phonon calculation : Vibrational frequency with no-intensity
Abdulla Bin Afif
Re: [QE-users] phonon calculation : Vibrational frequency with no-intensity
Stefano Baroni
Re: [QE-users] phonon calculation : Vibrational frequency with no-intensity
Lorenzo Paulatto
[QE-users] how to use pp.x for entropy
nanditha sing
[QE-users] Determining anisotropic dielectric function with turbo_eels.x and turbo_espectrum.x
Anibal Bezerra
[QE-users] Epsilon.x code returns anisotropic dieletric function for FCC Aluminium
Anibal Bezerra
[QE-users] Th 5f1 6d1
we
Re: [QE-users] Th 5f1 6d1
Malte Sachs
[QE-users] Fwd: Problem in band gap calculation
Neelam Swarnkar
Re: [QE-users] Fwd: Problem in band gap calculation
pboulet
Re: [QE-users] Fwd: Problem in band gap calculation
Neelam Swarnkar
[QE-users] How ev.x calculate enthalpy?
Inna Nangoi
Re: [QE-users] How ev.x calculate enthalpy?
Stefano de Gironcoli
Re: [QE-users] How ev.x calculate enthalpy?
Inna Nangoi
Re: [QE-users] How ev.x calculate enthalpy?
Paolo Giannozzi
[QE-users] TB09, TPSS
Michal Krompiec
Re: [QE-users] TB09, TPSS
Paolo Giannozzi
Earlier messages