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2023/03/28 Re: [QE-users] calculating formation energy Camelia Enzevaee
2023/03/28 [QE-users] calculating formation energy Camelia Enzevaee
2023/03/28 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
2023/03/27 [QE-users] The issue with calculating phonons is that it can be challenging zhouchao via users
2023/03/27 Re: [QE-users] Problem installing QE in Windows 11 using Kali Linux Lorenzo Paulatto
2023/03/27 Re: [QE-users] Problems in the compilation process Paolo Giannozzi
2023/03/27 Re: [QE-users] Problem installing QE in Windows 11 using Kali Linux Paolo Giannozzi
2023/03/27 [QE-users] Problem installing QE in Windows 11 using Kali Linux Dumre, Bishal Babu B
2023/03/27 Re: [QE-users] Dip in total energy during kpoint convergence testing Paolo Giannozzi
2023/03/27 Re: [QE-users] Problem in hp.x calculation Iurii TIMROV via users
2023/03/27 [QE-users] Wavefunction Overlap for Different K-space Samplings (repost) Nielsen, Carl Emil
2023/03/27 [QE-users] Dip in total energy during kpoint convergence testing marekgocnik via users
2023/03/26 Re: [QE-users] Error in bandstructure with TB09 Arini Kar via users
2023/03/25 [QE-users] Problems in the compilation process ANTONIO DOUGLAS DA SILVA GUEDES LIMA
2023/03/25 Re: [QE-users] Effective mass and the unit of k Kazume NISHIDATE
2023/03/24 [QE-users] 回复: Effective mass and the unit of k jiale shen
2023/03/24 [QE-users] PW code crashes for negative value Mpayami via users
2023/03/24 Re: [QE-users] Supercell and surface creation Zack Gainsforth
2023/03/24 [QE-users] Wavefunction Overlap for Different K-space Samplings Nielsen, Carl Emil
2023/03/24 Re: [QE-users] Clarification on the diffusion coefficient calculation Kazume NISHIDATE
2023/03/24 Re: [QE-users] Clarification on the diffusion coefficient calculation Mauro Francesco Sgroi
2023/03/24 Re: [QE-users] Clarification on the diffusion coefficient calculation Kazume NISHIDATE
2023/03/24 Re: [QE-users] Supercell and surface creation mkondrin
2023/03/24 [QE-users] Supercell and surface creation IBRAHIM SA'ADU
2023/03/24 [QE-users] Clarification on the diffusion coefficient calculation Mauro Francesco Sgroi
2023/03/24 Re: [QE-users] Effective mass and the unit of k Paolo Giannozzi
2023/03/24 Re: [QE-users] Compilation Issue Paolo Giannozzi
2023/03/23 Re: [QE-users] Compilation Issue Vinky Chow via users
2023/03/23 Re: [QE-users] Phonon dispersion - bad results around K point Blair, Erik
2023/03/23 [QE-users] Phonon dispersion - bad results around K point Blair, Erik
2023/03/23 [QE-users] Effective mass and the unit of k jiale shen
2023/03/23 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Luiz Gustavo Davanse da Silveira via users
2023/03/23 [QE-users] Problem in hp.x calculation Mint via users
2023/03/23 [QE-users] Cell dynamics and temperature control Manuel Pérez Escribano
2023/03/23 Re: [QE-users] To Dr. Iurii Timrov Mpayami via users
2023/03/23 Re: [QE-users] Query regarding error in latest QE version 7.0 Stefano Baroni
2023/03/23 [QE-users] R: Query regarding error in latest QE version 7.0 Pietro Davide Delugas
2023/03/23 [QE-users] Query regarding error in latest QE version 7.0 zhouchao via users
2023/03/22 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
2023/03/22 Re: [QE-users] Problem to get epsilon.out Paolo Giannozzi
2023/03/22 Re: [QE-users] Can not perform multiple optimization calculations Paolo Giannozzi
2023/03/22 Re: [QE-users] Finite Homogeneous Electric Field relaxation Ortega Guerrero, Andres
2023/03/22 [QE-users] Can not perform multiple optimization calculations Chirantan Pramanik
2023/03/22 Re: [QE-users] using mpirun -np with pwtk script marekgocnik via users
2023/03/22 Re: [QE-users] using mpirun -np with pwtk script Tone Kokalj
2023/03/22 Re: [QE-users] using mpirun -np with pwtk script Matic
2023/03/22 [QE-users] using mpirun -np with pwtk script marekgocnik via users
2023/03/22 [QE-users] Finite Homogeneous Electric Field relaxation Ortega Guerrero, Andres
2023/03/22 Re: [QE-users] MPI problem when parallelizing with more than 12 cores Paolo Giannozzi
2023/03/21 [QE-users] Error in bandstructure with TB09 Arini Kar via users
2023/03/21 [QE-users] Problem to get epsilon.out Md. Jahid Hasan Sagor
2023/03/21 [QE-users] Effective mass imane BEZZAOUI
2023/03/21 [QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction Amadeus via users
2023/03/21 [QE-users] Problems while calculating electron - phonon coupling Piotr Szkudlarek
2023/03/20 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Luiz Gustavo Davanse da Silveira via users
2023/03/20 Re: [QE-users] Best way to extract eigenvectors from pwscf output? Manocha, Pratyush
2023/03/20 Re: [QE-users] Best way to extract eigenvectors from pwscf output? Paolo Giannozzi
2023/03/20 [QE-users] Best way to extract eigenvectors from pwscf output? Manocha, Pratyush
2023/03/20 Re: [QE-users] Compilation Issue Paolo Giannozzi
2023/03/20 Re: [QE-users] Compilation Issue Vinky Chow via users
2023/03/20 Re: [QE-users] Compilation Issue Lorenzo Paulatto
2023/03/20 [QE-users] Compilation Issue Vinky Chow via users
2023/03/19 Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe) Lorenzo Paulatto
2023/03/19 Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe) ogunkunle
2023/03/19 Re: [QE-users] users Digest, Vol 187, Issue 14(unsubscribe) ogunkunle
2023/03/18 [QE-users] To Dr. Iurii Timrov Mpayami via users
2023/03/18 Re: [QE-users] Problem in relaxation process Paolo Giannozzi
2023/03/18 Re: [QE-users] The switch: "determine_num_pert_only" Mpayami via users
2023/03/17 [QE-users] The switch: "determine_num_pert_only" Mpayami via users
2023/03/17 [QE-users] Problem in relaxation process 叶枕痕
2023/03/16 [QE-users] [Webinar] Atomistic-scale simulations of realistic, complex, reactive materials: overview of the ReaxFF/e-ReaxFF reactive force fields and their applications to 2D materials Dr.Mosab Banisalman
2023/03/16 [QE-users] About CI-NEB job and how to go on after that Reinaldo Pis Diez via users
2023/03/16 [QE-users] hp.x: Starting from finite U_in and V_in Mpayami via users
2023/03/16 Re: [QE-users] hp.x with finite U Mpayami via users
2023/03/16 Re: [QE-users] hp.x with finite U Christoph Wolf
2023/03/16 Re: [QE-users] hp.x with finite U Mpayami via users
2023/03/16 [QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture marekgocnik via users
2023/03/15 [QE-users] hp.x with finite U Mpayami via users
2023/03/15 [QE-users] R: R: unconverged issue in spin-polarized SCAN calculations Pietro Davide Delugas
2023/03/15 [QE-users] MPI problem when parallelizing with more than 12 cores a.pramos
2023/03/15 Re: [QE-users] Problem compiling parallel version a.pramos
2023/03/15 [QE-users] R: unconverged issue in spin-polarized SCAN calculations Pietro Davide Delugas
2023/03/15 [QE-users] Issue with the convergence of superconductivity Tc for MgB2 saqib
2023/03/15 Re: [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge Lorenzo Paulatto
2023/03/14 [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge zhouchao via users
2023/03/14 [QE-users] SiteMagnetization: not enough elements pokhriyalamit
2023/03/14 [QE-users] SiteMagnetization: not enough elements pokhriyalamit
2023/03/14 Re: [QE-users] unconverged issue in spin-polarized SCAN calculations Giuseppe Mattioli
2023/03/14 [QE-users] unconverged issue in spin-polarized SCAN calculations 丁以民 via users
2023/03/14 Re: [QE-users] Problem compiling parallel version Paolo Giannozzi
2023/03/14 [QE-users] Problem compiling parallel version a.pramos
2023/03/12 [QE-users] Request for help in compiling thermo_pw with qe-7.1 Biswajit Pal (P21PH203) via users
2023/03/11 Re: [QE-users] example18 of PHonon Mpayami via users
2023/03/11 [QE-users] example18 of PHonon Mpayami via users
2023/03/10 Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) GOKHAN HASEKI
2023/03/10 Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) GOKHAN HASEKI
2023/03/09 [QE-users] Error: problems computing cholesky Chandrima Chakravarty via users
2023/03/09 Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction Manocha, Pratyush
2023/03/09 Re: [QE-users] Orthorhombic unit cell Paolo Giannozzi
2023/03/09 Re: [QE-users] Orthorhombic unit cell Vahid Askarpour
2023/03/09 Re: [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations Fabrizio Ferrari Ruffino
2023/03/09 [QE-users] Orthorhombic unit cell sally issa
2023/03/09 [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations Peter Lai via users
2023/03/09 Re: [QE-users] Are my supercell 'vc-relax' calculations seem to run correctly? Paolo Giannozzi
2023/03/09 [QE-users] [SPAM] Re: Pw2wan unexpectedly exceeding memory limit Stefan Velja
2023/03/09 Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Lorenzo Paulatto
2023/03/09 Re: [QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory Paolo Giannozzi
2023/03/08 Re: [QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved Kazume NISHIDATE
2023/03/08 [QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory Abdul Muhaymin via users
2023/03/08 Re: [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Nicola Marzari via users
2023/03/08 [QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved Pionteck, Mike Nico
2023/03/08 [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Paolo Giannozzi
2023/03/08 Re: [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1 Paolo Giannozzi
2023/03/07 [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1 526587466--- via users
2023/03/07 [QE-users] many-body perturbation theory school Andrea Ferretti
2023/03/07 [QE-users] environ installation error naval singh via users
2023/03/06 [QE-users] Strange behavior of projwfc.x Giovanni Cantele
2023/03/06 Re: [QE-users] Which atomic basis for PDOS calculations Paolo Giannozzi
2023/03/06 [QE-users] Which atomic basis for PDOS calculations Joshua J. Kas
2023/03/04 [QE-users] pwscf, dielectric function and q-points KRISHNENDU MUKHERJEE
2023/03/04 [QE-users] [SPAM] Pw2wan unexpectedly exceeding memory limit Stefan Velja
2023/03/04 Re: [QE-users] [SPAM] To calculate dielectric constant Lorenzo Paulatto
2023/03/04 Re: [QE-users] Are my PBE0 calculations running correctly? Kazume NISHIDATE
2023/03/03 [QE-users] [SPAM] To calculate dielectric constant paul via users
2023/03/03 Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Kazume NISHIDATE
2023/03/03 Re: [QE-users] Are my PBE0 calculations running correctly? Kazume NISHIDATE
2023/03/03 Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Iurii TIMROV via users
2023/03/03 Re: [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential? Iurii TIMROV via users
2023/03/02 Re: [QE-users] Are my PBE0 calculations running correctly? Giuseppe Mattioli
2023/03/02 Re: [QE-users] I'm confused about how to use PBE0 Battal Malika
2023/03/02 Re: [QE-users] Are my PBE0 calculations running correctly? Giuseppe Mattioli
2023/03/02 Re: [QE-users] Are my PBE0 calculations running correctly? Giuseppe Mattioli
2023/03/02 Re: [QE-users] I'm confused about how to use PBE0 Giuseppe Mattioli
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

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