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2023/02/07 [QE-users] A problem with the generation of SCAN pseudopotential jiu_hu_bd via users
2023/02/06 [QE-users] Zero occupations of Hubbard levels Mustafa Özgür
2023/02/06 Re: [QE-users] FoX: xml_AddCharacters Error Paolo Giannozzi
2023/02/06 [QE-users] Error during bands calculation Sunil Choudhary
2023/02/06 Re: [QE-users] bad line in namelist & control: "/" Lorenzo Paulatto
2023/02/06 [QE-users] bad line in namelist & control: "/" AISWARYA CHANDRAN
2023/02/06 Re: [QE-users] FoX: xml_AddCharacters Error Pietro Davide Delugas
2023/02/05 [QE-users] [SPAM] Problem with output order of centers of Wannier orbitals in cp-wf calculation Данил Шеин
2023/02/05 [QE-users] [SPAM] Problem with output order of centers of Wannier orbitals in cp-wf calculation Данил Шеин
2023/02/05 Re: [QE-users] Problem while running nscf to calculate Si mobility Paolo Giannozzi
2023/02/03 [QE-users] local-TF mixing_mode and supercell of random binary solid solution KRISHNENDU MUKHERJEE
2023/02/02 Re: [QE-users] How to determine the ei(i) and x0(i) imane BEZZAOUI
2023/02/02 [QE-users] problem in band structure calculation Julaiba Tahsina Mazumder
2023/02/02 [QE-users] Error reading charge-density file when running pw2wannier90.x Valentin VASSILEV GALINDO
2023/02/01 [QE-users] How one can get phonon dispersion and phonon linewidth along high symmetry path in a single plot Sahil Dani via users
2023/02/01 [QE-users] [Webinar] Developing an “Alpha Fold" for Materials Science Dr.Mosab Banisalman
2023/02/01 Re: [QE-users] How to determine the ei(i) and x0(i) Lorenzo Paulatto
2023/02/01 [QE-users] How to determine the ei(i) and x0(i) imane BEZZAOUI
2023/02/01 Re: [QE-users] Error Installing KGEC Paolo Giannozzi
2023/01/31 Re: [QE-users] QE 7.1 and gipaw Paolo Giannozzi
2023/01/31 [QE-users] Regarding Elastic Property Calculation using "thermo_pw" with ibrave=0 Rameswar Bhattacharjee
2023/01/31 Re: [QE-users] users Digest, Vol 186, Issue 28 Lorenzo Paulatto
2023/01/31 Re: [QE-users] users Digest, Vol 186, Issue 28 SPPU/05097P/2021 OYOMO BILL C
2023/01/30 Re: [QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable Lorenzo Paulatto
2023/01/30 Re: [QE-users] How to solve Error in routine C_bands Too many bands are not converged? Paolo Giannozzi
2023/01/29 [QE-users] How to solve Error in routine C_bands Too many bands are not converged? AISWARYA CHANDRAN
2023/01/29 [QE-users] How to solve the error :Error in routine C_bands Too many bands are not converged ?? Aiswarya Chandran
2023/01/29 [QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable SPPU/05097P/2021 OYOMO BILL C
2023/01/29 [QE-users] Fwd: How to generate complete q-points from reduced number of q-points by ph.x SPPU/05097P/2021 OYOMO BILL C
2023/01/27 Re: [QE-users] "d3q" with QE7.1__d3_qq2rr.x error (Lorenzo Paulatto) xin.jin
2023/01/27 [QE-users] Error in routine update_environ_charges naval singh via users
2023/01/27 Re: [QE-users] "d3q" with QE7.1__d3_qq2rr.x error Lorenzo Paulatto
2023/01/26 [QE-users] "d3q" with QE7.1__d3_qq2rr.x error xin.jin
2023/01/26 [QE-users] R: Quantume Espresso 6.1, 6.4.1, 6.5 Pietro Davide Delugas
2023/01/26 [QE-users] Quantume Espresso 6.1, 6.4.1, 6.5 KRISHNENDU MUKHERJEE
2023/01/26 [QE-users] [QE-users-NEB] how to load energy and force for initial and final states from PW before NEB calculation Thanh Ngoc Pham
2023/01/25 [QE-users] QE 7.1 and gipaw Carlo Nervi
2023/01/25 [QE-users] R: R: R: Reading displacements from the matdyn.modes file Pietro Davide Delugas
2023/01/25 Re: [QE-users] R: R: Reading displacements from the matdyn.modes file Piotr Szkudlarek
2023/01/25 [QE-users] R: R: Reading displacements from the matdyn.modes file Pietro Davide Delugas
2023/01/25 Re: [QE-users] R: Reading displacements from the matdyn.modes file Piotr Szkudlarek
2023/01/24 [QE-users] Problem in volume relaxation Julaiba Tahsina Mazumder
2023/01/24 [QE-users] problem in optimizing K points Julaiba Tahsina Mazumder
2023/01/24 Re: [QE-users] How to generate Γ-centered k-point grid ? NM SALMA
2023/01/23 [QE-users] R: Reading displacements from the matdyn.modes file Pietro Davide Delugas
2023/01/23 Re: [QE-users] error: from sym_rho_init_shell : lone vector Paolo Giannozzi
2023/01/23 [QE-users] Reading displacements from the matdyn.modes file Piotr Szkudlarek
2023/01/21 Re: [QE-users] Where and how the "eigendisplacements z" is calculated? xin.jin
2023/01/21 Re: [QE-users] Where and how the "eigendisplacements z" is calculated? Paolo Giannozzi
2023/01/21 [QE-users] switched phonon mode symmetries Elio Physics
2023/01/20 Re: [QE-users] Problem in ph.out (phonon) Md. Jahid Hasan Sagor
2023/01/20 Re: [QE-users] How to generate Γ-centered k-point grid ? Paolo Giannozzi
2023/01/20 Re: [QE-users] Problem in ph.out (phonon) Paolo Giannozzi
2023/01/20 [QE-users] Where and how the "eigendisplacements z" is calculated? xin.jin
2023/01/20 Re: [QE-users] Memory issues using pw.x Giuseppe Mattioli
2023/01/20 Re: [QE-users] Memory issues using pw.x Joe Page
2023/01/20 Re: [QE-users] Memory issues using pw.x Giuseppe Mattioli
2023/01/19 [QE-users] Memory issues using pw.x Joe Page
2023/01/19 [QE-users] Phonon calculation not converging with vdw-df2-b86r Michele Re Fiorentin
2023/01/19 Re: [QE-users] Download old versions of QE Paolo Giannozzi
2023/01/18 [QE-users] How to generate Γ-centered k-point grid ? NM SALMA
2023/01/18 Re: [QE-users] Download old versions of QE Schubert Yannick via users
2023/01/17 Re: [QE-users] Restart of hp.x Iurii TIMROV via users
2023/01/17 [QE-users] Restart of hp.x Chame Pallavi
2023/01/16 Re: [QE-users] Download old versions of QE Nicola Marzari via users
2023/01/16 [QE-users] Download old versions of QE Schubert Yannick via users
2023/01/15 Re: [QE-users] HP code not recognizing DFT+U is active Paolo Giannozzi
2023/01/14 Re: [QE-users] HP code not recognizing DFT+U is active a.pramos
2023/01/13 [QE-users] STM image using pp.x imane BEZZAOUI
2023/01/13 Re: [QE-users] Problem with PBE0 calculation Rameswar Bhattacharjee
2023/01/12 Re: [QE-users] activation barrier for protonation coming out to be zero Antoine Jay
2023/01/12 [QE-users] activation barrier for protonation coming out to be zero naval singh via users
2023/01/12 Re: [QE-users] Problem with PBE0 calculation mkondrin
2023/01/12 Re: [QE-users] Problem with PBE0 calculation Giuseppe Mattioli
2023/01/12 Re: [QE-users] HP code not recognizing DFT+U is active Paolo Giannozzi
2023/01/12 Re: [QE-users] Problem with PBE0 calculation mkondrin
2023/01/12 Re: [QE-users] Problem with PBE0 calculation Giuseppe Mattioli
2023/01/11 Re: [QE-users] Problem with PBE0 calculation Rameswar Bhattacharjee
2023/01/11 [QE-users] Convergence problem in alloy kh_f_69 via users
2023/01/11 Re: [QE-users] Problem with PBE0 calculation Giuseppe Mattioli
2023/01/10 [QE-users] Problem with PBE0 calculation Rameswar Bhattacharjee
2023/01/10 Re: [QE-users] 3d-rho resolution Tone Kokalj
2023/01/10 Re: [QE-users] 3d-rho resolution Giuseppe Mattioli
2023/01/09 [QE-users] 3d-rho resolution Aleksandra Oranskaia
2023/01/09 [QE-users] HOWTO build QE for Windows by cygwin64 Michal Husak via users
2023/01/09 Re: [QE-users] Segmentation fault when including V Hubbard parameter Paolo Giannozzi
2023/01/09 Re: [QE-users] Using self-consistent occupation matrices in DFT+U Mpayami via users
2023/01/09 Re: [QE-users] Using self-consistent occupation matrices in DFT+U Matteo Cococcioni
2023/01/09 [QE-users] Segmentation fault when including V Hubbard parameter a.pramos
2023/01/08 [QE-users] Stress values from vc-relax and scf are different Aritri Roy
2023/01/08 Re: [QE-users] using Hybrid functional in QE Giuseppe Mattioli
2023/01/08 [QE-users] Two tenure-track positions on electronic-structure simulations (Paul Scherrer Institute, Laboratory for Materials Simulations) Nicola Marzari via users
2023/01/08 [QE-users] Using self-consistent occupation matrices in DFT+U Mpayami via users
2023/01/08 [QE-users] disordered values for "starting_ns_eigenvalue(m, ispin, itype)" Mpayami via users
2023/01/08 Re: [QE-users] using Hybrid functional in QE Abdeslam Houari via users
2023/01/08 [QE-users] Issue in plotting O2 orbitals PARVEEN N/A
2023/01/07 Re: [QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .? Giuseppe Mattioli
2023/01/07 [QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .? AISWARYA CHANDRAN
2023/01/06 Re: [QE-users] using Hybrid functional in QE Rameswar Bhattacharjee
2023/01/06 [QE-users] Why does normal QE build require to compile GPU dependent routines ? Husak Michal via users
2023/01/06 Re: [QE-users] using Hybrid functional in QE Giuseppe Mattioli
2023/01/06 Re: [QE-users] using Hybrid functional in QE Rameswar Bhattacharjee
2023/01/06 Re: [QE-users] using Hybrid functional in QE Simon Imanuel Rombauer
2023/01/06 [QE-users] using Hybrid functional in QE Rameswar Bhattacharjee
2023/01/06 [QE-users] [SPAM] LDOS using projwfc.x I . bezzaoui
2023/01/06 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction BARRETEAU Cyrille
2023/01/05 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
2023/01/05 Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input Giuseppe Mattioli
2023/01/05 [QE-users] Building Qunatum Espresso Windows binary by cygwin64 HOWTO ... Michal Husak via users
2023/01/03 Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input PARVEEN N/A
2023/01/03 [QE-users] run qe nscf calculation using ase Impact Group via users
2023/01/03 Re: [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS Iurii TIMROV via users
2023/01/02 [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS Kefan Chen
2023/01/02 Re: [QE-users] QE Multi-GPU mpirun run command Louis Stuber via users
2023/01/02 [QE-users] QE Multi-GPU mpirun run command Vijeta Sharma
2023/01/01 [QE-users] TiO2 negative frequencies Connor Wilson
2022/12/29 [QE-users] [QE-GPU] Problems with error addusdens_gpu : error # 1 cannot allocate aux2_d Nelson Andrés Naveas Ríos
2022/12/29 Re: [QE-users] ph.x Raman calculations Jessica Johnson
2022/12/29 [QE-users] error: from sym_rho_init_shell : lone vector Geng Sun
2022/12/28 Re: [QE-users] Band structure calculation Rameswar Bhattacharjee
2022/12/28 Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input Giuseppe Mattioli
2022/12/28 Re: [QE-users] Band structure calculation Giovanni Cantele
2022/12/27 Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input PARVEEN N/A
2022/12/26 [QE-users] Format of the kpoints file 아리담싼니얼
2022/12/26 [QE-users] Running QE on Amazon Web Services Nurit Manukovsky
2022/12/25 [QE-users] pw.x, Green function method, finite size KRISHNENDU MUKHERJEE
2022/12/25 [QE-users] Band structure calculation Rameswar Bhattacharjee
2022/12/25 Re: [QE-users] Phonon Dispersion of graphene PAULATTO Lorenzo
2022/12/25 [QE-users] Lindhard Response Function Ramesh Kumar Kamadurai via users
2022/12/25 [QE-users] Phonon Dispersion of graphene KRISHNENDU MUKHERJEE
2022/12/25 Re: [QE-users] Phonon Dispersion of graphene Stefano Baroni
2022/12/24 Re: [QE-users] Phonon Dispersion of graphene Md. Jahid Hasan Sagor
2022/12/24 Re: [QE-users] How to define boxes for LDOS calculation? imane BEZZAOUI
2022/12/24 [QE-users] Out of memory in spin-polarized calculations? Aulia Sukma Hutama via users
2022/12/24 Re: [QE-users] Phonon Dispersion of graphene PAULATTO Lorenzo
2022/12/24 [QE-users] Phonon Dispersion of graphene Md. Jahid Hasan Sagor
2022/12/23 Re: [QE-users] How QE calculates Fermi level of an insulator Paolo Giannozzi
2022/12/23 [QE-users] How QE calculates Fermi level of an insulator Shenli Zhang
2022/12/23 Re: [QE-users] Run error of using M06 functional with libxc 6.0.0 Paolo Giannozzi
2022/12/22 Re: [QE-users] Run error of using M06 functional with libxc 6.0.0 Jibiao Li
2022/12/22 Re: [QE-users] How to define boxes for LDOS calculation? Guido Fratesi
2022/12/22 Re: [QE-users] Run error of using M06 functional with libxc 6.0.0 Fabrizio Ferrari Ruffino
2022/12/22 Re: [QE-users] How to define boxes for LDOS calculation? imane BEZZAOUI
2022/12/22 [QE-users] Convergence testing for charge density Léon Luntadila Lufungula
2022/12/21 [QE-users] normal modes for phonon calculation naval singh via users
2022/12/20 [QE-users] nosym=.TRUE., input k-points and CELL_PARAMETERS KRISHNENDU MUKHERJEE
2022/12/20 [QE-users] Run error of using M06 functional with libxc 6.0.0 Jibiao Li
2022/12/20 [QE-users] Run error of using PBE+D3/M06 functional with libxc 6.0.0 Jibiao Li
2022/12/20 [QE-users] katalitic (Catalyst Research Cloud) International Workshop (Recording) Minkyu Park
2022/12/20 Re: [QE-users] SCF energy rise up from iteration 2 Tom Demeyere via users
2022/12/20 Re: [QE-users] SCF energy rise up from iteration 2 Rameswar Bhattacharjee
2022/12/20 Re: [QE-users] SCF energy rise up from iteration 2 Tom Demeyere via users
2022/12/20 Re: [QE-users] SCF energy rise up from iteration 2 Rameswar Bhattacharjee
2022/12/20 Re: [QE-users] SCF energy rise up from iteration 2 Paolo Giannozzi
2022/12/20 Re: [QE-users] How to define boxes for LDOS calculation? Guido Fratesi
2022/12/20 Re: [QE-users] Convergence tests for slabs Léon Luntadila Lufungula
2022/12/19 [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
2022/12/19 [QE-users] How to define boxes for LDOS calculation? imane BEZZAOUI
2022/12/19 Re: [QE-users] Convergence tests for slabs Giovanni Cantele
2022/12/19 [QE-users] Convergence tests for slabs Léon Luntadila Lufungula
2022/12/18 Re: [QE-users] Huge difference in the total and Fermi energies in vc-relax, scf and dos Paolo Giannozzi
2022/12/18 [QE-users] SCF energy rise up from iteration 2 Rameswar Bhattacharjee
2022/12/17 Re: [QE-users] Symmetry - Centered cell reduction Fnukal Frantisek via users
2022/12/17 [QE-users] Fwd: LDOS imane BEZZAOUI
2022/12/17 Re: [QE-users] Symmetry - Centered cell reduction Paolo Giannozzi
2022/12/16 [QE-users] Symmetry - Centered cell reduction Fnukal Frantisek via users
2022/12/16 [QE-users] LDOS imane BEZZAOUI
2022/12/16 Re: [QE-users] the magnetic anisotropy energy imane BEZZAOUI
2022/12/16 Re: [QE-users] the magnetic anisotropy energy BARRETEAU Cyrille
2022/12/16 Re: [QE-users] the magnetic anisotropy energy imane BEZZAOUI
2022/12/16 Re: [QE-users] the magnetic anisotropy energy BARRETEAU Cyrille
2022/12/16 Re: [QE-users] the magnetic anisotropy energy imane BEZZAOUI
2022/12/15 Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input Giuseppe Mattioli
2022/12/15 [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input PARVEEN N/A
2022/12/15 [QE-users] Error when performing HSE calculations Elio Physics
2022/12/15 Re: [QE-users] the magnetic anisotropy energy BARRETEAU Cyrille
2022/12/15 [QE-users] the magnetic anisotropy energy imane BEZZAOUI
2022/12/15 Re: [QE-users] Changing functionals parameters Ricardo Cecconello
2022/12/15 Re: [QE-users] new hubbard U syntax in QEv7.1 Iurii TIMROV via users
2022/12/15 [QE-users] new hubbard U syntax in QEv7.1 Geng Sun
2022/12/15 Re: [QE-users] Blue moon ensemble calculations in quantum espresso Paolo Giannozzi
2022/12/15 Re: [QE-users] Changing functionals parameters Fabrizio Ferrari Ruffino
2022/12/14 [QE-users] Changing functionals parameters Ricardo Cecconello
2022/12/14 Re: [QE-users] on k-point mesh Mahmoud Payami Shabestari via users
2022/12/14 Re: [QE-users] on k-point mesh Marcelo Falcão de Oliveira via users
2022/12/14 Re: [QE-users] postprocessing with plotband.x Marcelo Falcão de Oliveira via users
2022/12/14 [QE-users] [SPAM] Re: Re: Blue moon ensemble calculations in quantum espresso Payal Chaudhary
2022/12/14 [QE-users] on k-point mesh Mahmoud Payami Shabestari via users
2022/12/14 [QE-users] postprocessing with plotband.x henry odhiambo via users
2022/12/13 [QE-users] [SPAM] Re: Blue moon ensemble calculations in quantum espresso Payal Chaudhary
2022/12/13 Re: [QE-users] using occupation matricx in DFT+U Mahmoud Payami Shabestari via users
2022/12/13 [QE-users] NEB calculation for spin containing system PARVEEN N/A
2022/12/13 Re: [QE-users] Blue moon ensemble calculations in quantum espresso Giovanni La Penna
2022/12/13 Re: [QE-users] using occupation matricx in DFT+U Mahmoud Payami Shabestari via users
2022/12/13 [QE-users] use occupation matrix Mahmoud Payami Shabestari via users
2022/12/13 Re: [QE-users] pp.x: iflag=1 for the plot_number=0 Paolo Giannozzi
2022/12/13 [QE-users] using occupation matrix in DFT+U Mahmoud Payami Shabestari via users
2022/12/13 Re: [QE-users] using occupation matricx in DFT+U Matteo Cococcioni
2022/12/13 [QE-users] using occupation matricx in DFT+U Mahmoud Payami Shabestari via users
2022/12/12 [QE-users] Blue moon ensemble calculations in quantum espresso Payal Chaudhary