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• [QE-users] Error in routine davcio (25): Collins Nganou
• [QE-users] fatbands plot using run_example code in QE v7.2 RAJESH Dutta
• [QE-users] Regarding error in hp.x calculation Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] Regarding error in hp.x calculation Iurii Timrov via users
  • Re: [QE-users] Regarding error in hp.x calculation Stefano Baroni
• [QE-users] Error in Hubbard calculations Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] Error in Hubbard calculations Lorenzo Paulatto
• [QE-users] Regarding screened exchange LDA calculations in quantum espresso Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
• [QE-users] Infrared Intensity - unexpected values ivanpck-cetmic.unlp.edu.ar via users
  • Re: [QE-users] Infrared Intensity - unexpected values Paolo Giannozzi
• [QE-users] Bond population Akhil g.nair via users
  • Re: [QE-users] Bond population Guido Menichetti
• [QE-users] one question about the matrix element calculation Yu, Jingjing
  • [QE-users] R: one question about the matrix element calculation Pietro Davide Delugas
• [QE-users] Error in bands.x calculation Sri Mainak Mukherjee, Doctoral Research Scholar, Chemistry, SSSIHL
• [QE-users] Regarding charged Vacancy Satyasiban Dash ph19d005
• [QE-users] Query Regarding Car-Parrinello Molecular Dynamics Convergence Vinay Maithani
• [QE-users] Regarding error in epsilon.x file Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] Regarding error in epsilon.x file Andrea Ferretti
• [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
• [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
  • [QE-users] R: QE compilation for Mac with Intel processor Pietro Davide Delugas
  • Re: [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
  • Re: [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
• [QE-users] [Webinar] Materials informatics: Moving beyond screening via generative machine learning models Dr.Mosab Banisalman
• Re: [QE-users] Why I can't compute the optical properties of my supercell? Paolo Giannozzi
  • Re: [QE-users] Why I can't compute the optical properties of my supercell? Paolo Giannozzi
• [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Iurii Timrov via users
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Iurii Timrov via users
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Nicola Marzari via users
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
• [QE-users] xpetra.x input file Akhil g.nair via users
• [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM Aziz Ogutlu
  • Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM Paolo Giannozzi
  • Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM Paolo Giannozzi
• [QE-users] VDD charges and fractional PPs Tom Demeyere via users
• [QE-users] Query about axis conversion poonamsharma
• [QE-users] Berry Phase summary of polarization and conductivity Rameswar Bhattacharjee
• [QE-users] Pseudopotential with hole Akhil g.nair via users
• [QE-users] How to decide q1, q2, and q3?? turbo_eels.x Akhil g.nair via users
  • Re: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x Iurii Timrov via users
• [QE-users] question about last steps of vc-relax Konstantin Glazyrin
  • Re: [QE-users] question about last steps of vc-relax Paolo Giannozzi
  • Re: [QE-users] question about last steps of vc-relax Nicola Marzari via users
• Re: [QE-users] [SPAM] QE7bug Paolo Giannozzi
• [QE-users] Problem with turbo_spectrum.x Akhil g.nair via users
  • Re: [QE-users] Problem with turbo_spectrum.x Iurii Timrov via users
• [QE-users] Missing empty state in SCF calculation Lorenzo Sponza
  • Re: [QE-users] Missing empty state in SCF calculation Paolo Giannozzi
  • Re: [QE-users] Missing empty state in SCF calculation Lorenzo Sponza
  • Re: [QE-users] Missing empty state in SCF calculation Paolo Giannozzi
  • Re: [QE-users] Missing empty state in SCF calculation Stefano Baroni
  • Re: [QE-users] Missing empty state in SCF calculation Lorenzo Sponza
  • Re: [QE-users] Missing empty state in SCF calculation Kazume NISHIDATE
• [QE-users] On the use of the modified Becke-Johnson (TB09) functional Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
• Re: [QE-users] Error while compiling Unfold with Quantum ESPRESSO Pietro Bonfa'
• [QE-users] [QE-GPU] Phonon calculation freezing without explanation Owens, Jonathan (GE Vernova, US)
  • Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation pdelu...@sissa.it
  • Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation Owens, Jonathan (GE Vernova, US)
  • Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation Paolo Giannozzi
  • Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation Owens, Jonathan (GE Vernova, US)
• [QE-users] Error in routine potinit (1): starting and expected charges differ shen jiale
• [QE-users] disk space consumption Konstantin Glazyrin
  • Re: [QE-users] disk space consumption Paolo Giannozzi
• [QE-users] Problem while running QE Piotr Szkudlarek
  • Re: [QE-users] Problem while running QE Paolo Giannozzi
• [QE-users] SCF Calculation with PBE0 Exchange-Correlation Functional Aritri Roy
• Re: [QE-users] users Digest, Vol 193, Issue 20 Collins Nganou
• [QE-users] QE 7.2 compilation with new Intel compilers Kliavinek, Sergei
  • [QE-users] R: QE 7.2 compilation with new Intel compilers Pietro Davide Delugas
  • [QE-users] R: R: QE 7.2 compilation with new Intel compilers Pietro Davide Delugas
  • Re: [QE-users] R: R: QE 7.2 compilation with new Intel compilers Paolo Giannozzi
• [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2 Collins Nganou
  • Re: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2 Fabrizio Ferrari Ruffino
• Re: [QE-users] Fermi-Surface Nesting ukawamura u
  • Re: [QE-users] Fermi-Surface Nesting Chiara Cignarella via users
  • Re: [QE-users] Fermi-Surface Nesting Ramesh Kumar Kamadurai via users
• [QE-users] Iron ibrav=3 bad magnetic moment in a large cell Christian helman
  • Re: [QE-users] Iron ibrav=3 bad magnetic moment in a large cell Christian helman
• [QE-users] Postdoc position in advanced materials modeling using HPC at the Jožef Stefan Institute Tone Kokalj
• [QE-users] Libxc Boucherdoud Ahmed
  • Re: [QE-users] Libxc Husak Michal via users
• [QE-users] Core-level hole annotation Nathan Daelman via users
• [QE-users] [Webinar] Can machine intelligence help us find the Universal Density Functional? Dr.Mosab Banisalman
• [QE-users] "c_bands: 1 eigenvalues not converged" in 'vc_relax' Dr. Pabitra Mandal
• [QE-users] QE crashing right after "Starting wfcs" Luis Cebamanos
  • Re: [QE-users] QE crashing right after "Starting wfcs" Pietro Davide Delugas
• [QE-users] law energy of MAE imane BEZZAOUI
• [QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso Vinay Maithani
  • Re: [QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso Vinay Maithani
  • Re: [QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso Mpayami via users
• Re: [QE-users] difference between the internal PBE and the libxc one Fabrizio Ferrari Ruffino
  • Re: [QE-users] difference between the internal PBE and the libxc one Ayoub Aouina
  • [QE-users] Print the gradient and Laplacian of the charge density Ayoub Aouina
• [QE-users] Random seed for MD calculations 徐翰
  • Re: [QE-users] Random seed for MD calculations Paolo Giannozzi
  • Re: [QE-users] Random seed for MD calculations 徐翰
  • Re: [QE-users] Random seed for MD calculations Paolo Giannozzi
• [QE-users] How to run pw2wannier90 in library mode Jacopo Simoni via users
• [QE-users] kpoints.x Dr. Pabitra Mandal
  • Re: [QE-users] kpoints.x ANAND JHA
  • Re: [QE-users] kpoints.x Dr. Pabitra Mandal
  • Re: [QE-users] kpoints.x Omar Ashour
  • Re: [QE-users] kpoints.x Dr. Pabitra Mandal
  • Re: [QE-users] kpoints.x Dr. Pabitra Mandal
  • Re: [QE-users] kpoints.x Vahid Askarpour
  • Re: [QE-users] kpoints.x Dr. Pabitra Mandal
  • Re: [QE-users] kpoints.x Vahid Askarpour
  • Re: [QE-users] kpoints.x Dr. Pabitra Mandal
  • Re: [QE-users] kpoints.x Paolo Giannozzi
  • Re: [QE-users] kpoints.x ANAND JHA
• [QE-users] Errors of phonon calcualtions with Grimme's DFT-D3 Jibiao Li via users
  • Re: [QE-users] Errors of phonon calcualtions with Grimme's DFT-D3 Thomas Brumme
• [QE-users] Error in piezoelectric coefficients calculation (Berry phase) Zimmi Singh
  • Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase) ANAND JHA
  • Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase) Paolo Giannozzi
  • Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase) Paolo Giannozzi
• [QE-users] running Hartree-Fock calculation Jacopo Simoni via users
• [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Cignarella Chiara via users
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 ANAND JHA
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 mkondrin
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 ANAND JHA
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 ANAND JHA
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 ANAND JHA
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Vahid Askarpour
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Vahid Askarpour
  • Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
• [QE-users] How use virtual_v2.x to obtain a mixed pseudopotential to Mo and W atoms? Alysson Alves Pinto
• [QE-users] Error of phonon calcualtions with Grimme's DFT-D3 Jibiao Li via users
• [QE-users] QE Intel: WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead. Anton Lopis
  • Re: [QE-users] QE Intel: WARNING: release_mt library was used but no multi-ep feature was enabled. Please use release library instead. Pietro Davide Delugas
• Re: [QE-users] CRASH report in EELS calculation by using turbo_eels.x in QE7.2 Oscar Baseggio
• [QE-users] possible bug in 7.2 and pp.x Christoph Wolf
• [QE-users] Problem of Phonon calculations with Grimme's DFT-D3 Jibiao Li via users
• [QE-users] About MAE Energy imane BEZZAOUI
• [QE-users] xspectra setting Ishiyama , Takahisa_石山 貴久
• [QE-users] problems optimizing 2d material with option "assume_isolated = '2D' " . ¿ possible bug? Wilber Muriel
• [QE-users] problems optimizing 2d material with option . ¿ possible bug? Wilber Muriel
• [QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2 Anirudh Adavi
  • Re: [QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2 Timrov Iurii via users
• [QE-users] Fwd: Missing d orbital in projected band structure of CaC6 Lorenzo Paulatto
• [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Brian de Keijzer
  • Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Paolo Giannozzi
  • Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Brian de Keijzer
  • Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Brian de Keijzer
  • Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Thomas Brumme
  • Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Stefano Baroni
  • Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Thomas Brumme
• [QE-users] Missing d orbital in projected band structure of CaC6 Bruce Wang
  • Re: [QE-users] Missing d orbital in projected band structure of CaC6 Giuseppe Mattioli
  • Re: [QE-users] Missing d orbital in projected band structure of CaC6 Giovanni Cantele
  • Re: [QE-users] Missing d orbital in projected band structure of CaC6 Giuseppe Mattioli
  • Re: [QE-users] Missing d orbital in projected band structure of CaC6 Paolo Giannozzi
• [QE-users] Quantum Espresso installation problem-get Error from "make pw" 胡大展
  • Re: [QE-users] Quantum Espresso installation problem-get Error from "make pw" Paolo Giannozzi
• [QE-users] pw.x malloc failed Aziz Ogutlu
  • Re: [QE-users] pw.x malloc failed Paolo Giannozzi
  • Re: [QE-users] pw.x malloc failed Aziz Ogutlu
  • Re: [QE-users] pw.x malloc failed Stefano Baroni
• [QE-users] Quantum Entanglement KRISHNENDU MUKHERJEE
  • Re: [QE-users] Quantum Entanglement Stefano Baroni
• [QE-users] SCF Calculation Issue with PBE0 Functional Rameswar Bhattacharjee
  • Re: [QE-users] SCF Calculation Issue with PBE0 Functional Kazume NISHIDATE
  • Re: [QE-users] SCF Calculation Issue with PBE0 Functional Rameswar Bhattacharjee
• [QE-users] [SPAM] How to calculate dielectric constant \epsilon_0 using Quantum Espresso a.n.filanovich
• [QE-users] Error in ph.x (Error in routine set_irr_sym_new (2022): wrong representation) Esmaeili via users
• [QE-users] Procedure for relaxation of antiferromagnetic Mn3Ir Vahid Askarpour
• [QE-users] Quantum Espresso v7.2 installation gang . yang
  • Re: [QE-users] Quantum Espresso v7.2 installation Lorenzo Paulatto
• [QE-users] [Webinar] Transformations in Computational Materials Science from Topological Approaches: Nucleation, Amorphisation, Phase Diagrams, Chemical Reactions Dr.Mosab Banisalman
• [QE-users] Pseudopotential not found, mpi not recognizing pw.x and epw not properly installed Luiz Felipe
• [QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo) (Miguel Urbiztondo) Robinson Juma Musembi
• [QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo) Robinson Juma Musembi
  • Re: [QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo) Paolo Giannozzi
  • Re: [QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso (Miguel Urbiztondo) Miguel Urbiztondo via users
• [QE-users] [QE-GPU] Seeking Step-by-Step Installation Guide for GPU Version of Quantum Espresso Miguel Urbiztondo via users
• [QE-users] on conv_thr Mpayami via users
  • Re: [QE-users] on diago_thr_init Mpayami via users
• [QE-users] How do I Get the Short-cut of QE After Going Through the Installation Process Successfully? MOSES NTSIFUL
• Re: [QE-users] Why do I get a warning when using PWTK with HSE? Tone Kokalj
  • Re: [QE-users] Why do I get a warning when using PWTK with HSE? Tone Kokalj
• [QE-users] SIC function in CPV relaxation Xichen Hu
  • Re: [QE-users] SIC function in CPV relaxation Paolo Giannozzi
• [QE-users] Assistance with the Installation of Quantum Espresso MOSES NTSIFUL
  • [QE-users] R: Assistance with the Installation of Quantum Espresso Pietro Davide Delugas
• [QE-users] "a" parameter in SYSTEM card dlduran
  • Re: [QE-users] "a" parameter in SYSTEM card Giovanni Cantele
• [QE-users] [SPAM] phonon mode irreducible representations 526587466--- via users

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