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2023/03/02 Re: [QE-users] I'm confused about how to use PBE0 Stefano Baroni
2023/03/02 Re: [QE-users] I'm confused about how to use PBE0 Battal Malika
2023/03/01 [QE-users] Number of cores and number of steps to convergence Zack Gainsforth
2023/03/01 Re: [QE-users] I'm confused about how to use PBE0 Lorenzo Paulatto
2023/03/01 [QE-users] I'm confused about how to use PBE0 Battal Malika
2023/03/01 [QE-users] ibrav tag Prarena Jamwal via users
2023/02/28 Re: [QE-users] Bands calculation with lda+U and constrained magnetization Paolo Giannozzi
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Iurii TIMROV via users
2023/02/28 Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response” Mpayami via users
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Lorenzo Paulatto
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Iurii TIMROV via users
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Iurii TIMROV via users
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Iurii TIMROV via users
2023/02/28 Re: [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response” Iurii TIMROV via users
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Iurii TIMROV via users
2023/02/28 Re: [QE-users] Why my Hubbard parameter is so much bigger than what I find in the litterature? Giovanni Cantele
2023/02/27 [QE-users] “Advanced Quantum ESPRESSO tutorial: Hubbard and Koopmans functionals from linear response” Mpayami via users
2023/02/27 Re: [QE-users] Bands calculation with lda+U and constrained magnetization Johnson, Miles R.
2023/02/27 Re: [QE-users] Bands calculation with lda+U and constrained magnetization Paolo Giannozzi
2023/02/26 Re: [QE-users] Electronic band structure calculation for each q in ph.x Lorenzo Paulatto
2023/02/26 [QE-users] Electronic band structure calculation for each q in ph.x KRISHNENDU MUKHERJEE
2023/02/26 Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G ) KRISHNENDU MUKHERJEE
2023/02/26 [QE-users] Bands calculation with lda+U and constrained magnetization Johnson, Miles R.
2023/02/26 Re: [QE-users] meaning of Sym.Ops. (with q -> -q+G ) Paolo Giannozzi
2023/02/23 Re: [QE-users] Small query about NiO poonamsharma
2023/02/23 Re: [QE-users] Small query about NiO Pietro Bonfa'
2023/02/23 [QE-users] Small query about NiO poonamsharma
2023/02/23 [QE-users] meaning of Sym.Ops. (with q -> -q+G ) KRISHNENDU MUKHERJEE
2023/02/22 Re: [QE-users] Why is my ev.x gave wrong calculations of equilibrium volume? Abdeslam Houari via users
2023/02/22 Re: [QE-users] Monolayer calculation imane BEZZAOUI
2023/02/22 Re: [QE-users] V_H potential in pp.x Paolo Giannozzi
2023/02/22 [QE-users] V_H potential in pp.x Jibiao Li via users
2023/02/22 Re: [QE-users] Why is my ev.x gave wrong calculations of equilibrium volume? Stefano Baroni
2023/02/22 [QE-users] Forcing order of degenerated states Antoine Jay
2023/02/21 [QE-users] SCF correction compared to forces is large: reduce conv_thr to get better values NM SALMA
2023/02/21 Re: [QE-users] Monolayer calculation Giovanni Cantele
2023/02/21 Re: [QE-users] Can an increase in the basis-set increase the total energy of a system? Giovanni Cantele
2023/02/21 [QE-users] Can an increase in the basis-set increase the total energy of a system? NM SALMA
2023/02/20 [QE-users] Monolayer calculation imane BEZZAOUI
2023/02/19 [QE-users] Fw: Yb fully relativistic pseudopotential including 5d (spdn) from psl.1.0.0 Gebre, Meba
2023/02/19 Re: [QE-users] q in the star : dynamical matrix and Bravais Lattice KRISHNENDU MUKHERJEE
2023/02/19 [QE-users] [SPAM] Error at calculation neb.x with DFT+U Кайрат Курмангалеев via users
2023/02/16 [QE-users] dynamical matrix and Bravais Lattice KRISHNENDU MUKHERJEE
2023/02/16 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Luiz Gustavo Davanse da Silveira via users
2023/02/16 Re: [QE-users] cell_dofree Mpayami via users
2023/02/16 Re: [QE-users] cell_dofree Mpayami via users
2023/02/15 Re: [QE-users] cell_dofree Lorenzo Paulatto
2023/02/15 Re: [QE-users] cell_dofree Mpayami via users
2023/02/15 [QE-users] cell_dofree Mpayami via users
2023/02/15 Re: [QE-users] invalid lattice parameters error Lorenzo Paulatto
2023/02/15 Re: [QE-users] on-site attraction in DFT+U Mpayami via users
2023/02/15 Re: [QE-users] on-site attraction in DFT+U Iurii TIMROV via users
2023/02/15 Re: [QE-users] E-field units inconsistent Stefano Baroni
2023/02/15 Re: [QE-users] E-field units inconsistent Lorenzo Bastonero
2023/02/15 [QE-users] Can qe calculate the vibration of phonons that are not gamma points 孟静静
2023/02/14 [QE-users] E-field units inconsistent Joseph Frimpong
2023/02/14 Re: [QE-users] qe-6.4.1: modifying quantum numbers for Hubbard orbitals Mpayami via users
2023/02/13 [QE-users] qe-6.4.1: modifying quantum numbers for Hubbard orbitals Mpayami via users
2023/02/13 [QE-users] on-site attraction in DFT+U Mpayami via users
2023/02/13 Re: [QE-users] LDA-1/2 method - issues Paolo Giannozzi
2023/02/13 [QE-users] LDA-1/2 method - issues Luis Ara
2023/02/13 [QE-users] Full phonon dispersion calculation not converging for 2d monolayer sunilch.cstaff via users
2023/02/12 Re: [QE-users] Symmetry identification difference between QE versions KRISHNENDU MUKHERJEE
2023/02/12 Re: [QE-users] Symmetry identification difference between QE versions Paolo Giannozzi
2023/02/12 [QE-users] ΔS calculation in quantum espresso Impact Group via users
2023/02/12 [QE-users] Symmetry identification difference between QE versions KRISHNENDU MUKHERJEE
2023/02/11 Re: [QE-users] Symmetry identification difference between QE versions Paolo Giannozzi
2023/02/11 Re: [QE-users] Restarting MD calculation from previous interrupted run Paolo Giannozzi
2023/02/10 [QE-users] Restarting MD calculation from previous interrupted run SPPU/05097P/2021 OYOMO BILL C
2023/02/10 [QE-users] Symmetry identification difference between QE versions Shimin Zhang via users
2023/02/10 Re: [QE-users] el-ph calculation with SOC Ver. 7.0, 7.1 Paolo Giannozzi
2023/02/10 [QE-users] k-path along non-conventional points Filippo Monti
2023/02/10 [QE-users] Problems in ld1.x LDA-1/2 method Luis Ara
2023/02/10 [QE-users] Unit for d2k0 from ev.x KRISHNENDU MUKHERJEE
2023/02/09 Re: [QE-users] Zero occupations of Hubbard levels Iurii TIMROV via users
2023/02/09 [QE-users] Ynt: Zero occupations of Hubbard levels Mustafa Özgür
2023/02/09 [QE-users] Ph.D. position announcement Paolo Giannozzi
2023/02/08 Re: [QE-users] Error in computing density of states using TB09 meta-GGA Paolo Giannozzi
2023/02/08 Re: [QE-users] Error in computing density of states using TB09 meta-GGA Arini Kar via users
2023/02/08 Re: [QE-users] el-ph calculation with SOC Ver. 7.0, 7.1 Paolo Giannozzi
2023/02/08 [QE-users] el-ph calculation with SOC Ver. 7.0, 7.1 Juan Hernández-Tecorralco via users
2023/02/08 Re: [QE-users] problem in DOS calculation Paolo Giannozzi
2023/02/08 Re: [QE-users] Zero occupations of Hubbard levels Iurii TIMROV via users
2023/02/08 Re: [QE-users] Error in computing density of states using TB09 meta-GGA Paolo Giannozzi
2023/02/07 [QE-users] Error in computing density of states using TB09 meta-GGA Arini Kar via users
2023/02/07 [QE-users] B3u and B3g crystallographic axes in QE for the Pnma spacegroup Elio Physics
2023/02/07 [QE-users] STM image imane BEZZAOUI
2023/02/07 Re: [QE-users] Zero occupations of Hubbard levels Iurii TIMROV via users
2023/02/07 [QE-users] How to calculate charge carrier mobility and the conductivity using quantum espresso? NM SALMA
2023/02/07 [QE-users] Ynt: Zero occupations of Hubbard levels Mustafa Özgür
2023/02/07 Re: [QE-users] Zero occupations of Hubbard levels Iurii TIMROV via users
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