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• • 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
• Re: [QE-users] Problem installing unfold.x Paulina Jureczko
  • Re: [QE-users] Problem installing unfold.x Paolo Giannozzi
• [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
• [QE-users] Assistance with the Installation of Quantum Espresso on Ubuntu MOSES NTSIFUL
  • [QE-users] R: Assistance with the Installation of Quantum Espresso on Ubuntu Pietro Davide Delugas
  • Re: [QE-users] R: Assistance with the Installation of Quantum Espresso on Ubuntu Lorenzo Paulatto
  • Re: [QE-users] R: Assistance with the Installation of Quantum Espresso on Ubuntu Dipta Suryya Mahanta via users
• [QE-users] Question on local atomic charge Mpayami via users
  • Re: [QE-users] Question on local atomic charge Mpayami via users
  • Re: [QE-users] Question on local atomic charge Mpayami via users
  • [QE-users] R: Question on local atomic charge Pietro Davide Delugas
  • Re: [QE-users] R: Question on local atomic charge Mpayami via users
• [QE-users] HSE Hybrid bands no calculated in an specific k-points path ROBERT MIKHAIL GUZMAN ARELLANO
• [QE-users] Reagarding average.x Satyasiban Dash ph19d005
• Re: [QE-users] Why my material do not get optimized with vc-relax using HSE? Simon Imanuel Rombauer
  • Re: [QE-users] Why my material do not get optimized with vc-relax using HSE? Paolo Giannozzi
  • Re: [QE-users] Why my material do not get optimized with vc-relax using HSE? Abiodun Odusanya
• [QE-users] Turbo_eels.x crashing for bulk MoS2 Elio Physics
  • Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Timrov Iurii via users
  • Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Elio Physics
  • Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Timrov Iurii via users
  • Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Elio Physics
  • Re: [QE-users] Turbo_eels.x crashing for bulk MoS2 Timrov Iurii via users
• [QE-users] Data Parallelism and GPU Support for Quantum Espresso Prashant Govindarajan via users
  • [QE-users] R: Data Parallelism and GPU Support for Quantum Espresso Pietro Davide Delugas
  • Re: [QE-users] R: Data Parallelism and GPU Support for Quantum Espresso Paolo Giannozzi
  • Re: [QE-users] R: Data Parallelism and GPU Support for Quantum Espresso Prashant Govindarajan via users
  • Re: [QE-users] R: Data Parallelism and GPU Support for Quantum Espresso Paolo Giannozzi
• [QE-users] Error in routine tqli (200): too many iterations Jing Lian Ng
• [QE-users] QE Terminated after some iteration Mehran Bahramyan
  • Re: [QE-users] QE Terminated after some iteration Giuseppe Mattioli
  • Re: [QE-users] QE Terminated after some iteration Esmaeili via users
• [QE-users] maxster increasing for phonon convergence Esmaeili via users
  • Re: [QE-users] maxster increasing for phonon convergence Abiodun Odusanya
  • Re: [QE-users] maxster increasing for phonon convergence Esmaeili via users
  • Re: [QE-users] maxster increasing for phonon convergence Paolo Giannozzi
  • Re: [QE-users] maxster increasing for phonon convergence Esmaeili via users
• [QE-users] maxstep increasing for phonon convergence Esmaeili via users
• [QE-users] vdw function with e-ph? zhouchao via users
• [QE-users] 2. k-point parallelisation using ESM-RISM: seg fault (Tom Demeyere) Robinson Juma Musembi
  • Re: [QE-users] 2. k-point parallelisation using ESM-RISM: seg fault (Tom Demeyere) Paolo Giannozzi
• [QE-users] k-point parallelisation using ESM-RISM: seg fault Tom Demeyere via users
• [QE-users] HSE functional Matchol error Zimmi Singh
• [QE-users] Problem finding global minimum with relax FRANCESCO GIANNICI
• [QE-users] SCF convergence Problem Rameswar Bhattacharjee
• [QE-users] Large estimated SCF accuracy for monolayer \alpha-RuCl3 Lingzhi ZHANG
  • Re: [QE-users] Large estimated SCF accuracy for monolayer \alpha-RuCl3 Paolo Giannozzi
  • Re: [QE-users] Large estimated SCF accuracy for monolayer \alpha-RuCl3 Lingzhi ZHANG
• [QE-users] Error Message while performing SCF.in Md. Jahid Hasan Sagor
  • Re: [QE-users] Error Message while performing SCF.in Cignarella Chiara via users
  • Re: [QE-users] Error Message while performing SCF.in Md. Jahid Hasan Sagor
  • Re: [QE-users] Error Message while performing SCF.in Cignarella Chiara via users
  • Re: [QE-users] Error Message while performing SCF.in Paolo Giannozzi
  • Re: [QE-users] Error Message while performing SCF.in Paolo Giannozzi
  • Re: [QE-users] Error Message while performing SCF.in Md. Jahid Hasan Sagor
• [QE-users] 2D correction for using pw.x with Environ Rabet, Sahar
• [QE-users] Using SCAN functionals with QE 7.2 Monteiro Campos de Melo, P.M. (Pedro) via users
  • Re: [QE-users] Using SCAN functionals with QE 7.2 Fabrizio Ferrari Ruffino
  • Re: [QE-users] Using SCAN functionals with QE 7.2 Monteiro Campos de Melo, P.M. (Pedro) via users
  • Re: [QE-users] Using SCAN functionals with QE 7.2 Paolo Giannozzi
• [QE-users] [Webinar] Large-scale machine-learning assisted discovery and characterization of materials Dr.Mosab Banisalman
• Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds Christoph Wolf
  • Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds Timrov Iurii via users
• [QE-users] Projwfc.x: Mismatch between the requested and available manifolds Christoph Wolf
  • Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds Timrov Iurii via users
  • Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds Paolo Giannozzi
  • Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds Christoph Wolf
• [QE-users] sorry for the n! problem with the SCAN functional zhouchao via users
• [QE-users] Regarding charge density difference calculation Satyasiban Dash ph19d005
• [QE-users] error in davcio d3q.x Elio Physics
• Re: [QE-users] Confusion regarding the optimization of a tetragonal structure with pressure Anupriya Nyayban
• [QE-users] A question on the volume_factor flag in d3_tk.x Elio Physics
  • Re: [QE-users] A question on the volume_factor flag in d3_tk.x Lorenzo Paulatto
  • Re: [QE-users] A question on the volume_factor flag in d3_tk.x Elio Physics
  • Re: [QE-users] A question on the volume_factor flag in d3_tk.x Lorenzo Paulatto
  • Re: [QE-users] A question on the volume_factor flag in d3_tk.x Elio Physics
• [QE-users] A question on the volume_factor in the d3_tk.x code Elio Physics
• Re: [QE-users] vc-relax with PBE0 or HSE is not converging Giuseppe Mattioli
  • Re: [QE-users] vc-relax with PBE0 or HSE is not converging Paolo Giannozzi
• [QE-users] ATOMIC_POSITIONS input KRISHNENDU MUKHERJEE
  • Re: [QE-users] ATOMIC_POSITIONS input Jayraj Anadani
• [QE-users] Confusion regarding the optimization of a tetragonal structure with pressure Anupriya Nyayban
• [QE-users] Dielectric function at temperature greater than 0 K Md. Jahid Hasan Sagor
• Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x Elio Physics
  • Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x Paolo Giannozzi
  • Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x Elio Physics
  • Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x Lorenzo Paulatto
  • Re: [QE-users] [D3q-discuss] Error executing d3_q2r.x Elio Physics
• [QE-users] error executing the d3_q2r.x Elio Physics
• [QE-users] scf convergence Ramon Sampaio Ferreira
• [QE-users] Error encountered during Hubbard_U optimization TERSOO ATSUE
• [QE-users] asr in dynmat.x Juliana Maria Abreu Da Silva Morbec
  • Re: [QE-users] asr in dynmat.x Lorenzo Bastonero
  • Re: [QE-users] asr in dynmat.x Juliana Maria Abreu Da Silva Morbec
  • Re: [QE-users] asr in dynmat.x Paolo Giannozzi
  • Re: [QE-users] asr in dynmat.x Lorenzo Bastonero
  • Re: [QE-users] asr in dynmat.x Juliana Maria Abreu Da Silva Morbec
• [QE-users] Andersen thermostat in QE: random collisions or not? 徐翰
• [QE-users] Effect of nbnd on vc-relax Jing Lian Ng
  • Re: [QE-users] Effect of nbnd on vc-relax Giovanni Cantele
• [QE-users] [SPAM] static dielectric tensor Anton Filanovich
  • [QE-users] [SPAM] static dielectric tensor Anton Filanovich
• [QE-users] [SPAM] Calculation of static dielectric tensor Филанович Антон
  • Re: [QE-users] [SPAM] Calculation of static dielectric tensor Lorenzo Paulatto
• [QE-users] Problem with convergence imane BEZZAOUI
  • Re: [QE-users] Problem with convergence Iurii TIMROV via users
  • Re: [QE-users] Problem with convergence imane BEZZAOUI
  • Re: [QE-users] Problem with convergence imane BEZZAOUI
  • Re: [QE-users] Problem with convergence Iurii TIMROV via users
• [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions David Yao ANSI via users
  • Re: [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions David Yao ANSI via users
  • Re: [QE-users] Linear Dispersion Behavior of Graphene Supercells: Seeking Explanations and Solutions David Yao ANSI via users
• [QE-users] r2SCAN H. BOUAFIA
  • Re: [QE-users] r2SCAN Jibiao Li via users
• [QE-users] Error when make epw with nvhpc compiler Siwakorn Sukharom
  • Re: [QE-users] Error when make epw with nvhpc compiler Paolo Giannozzi
  • Re: [QE-users] Error when make epw with nvhpc compiler Abiodun Odusanya
  • Re: [QE-users] Error when make epw with nvhpc compiler Paolo Giannozzi
• [QE-users] Ph.x with error message "Error in routine checkallsym (2): not orthogonal operation" [email protected]
• [QE-users] Regarding Charge density difference Satyasiban Dash ph19d005
  • Re: [QE-users] Regarding Charge density difference Giovanni Cantele
  • Re: [QE-users] Regarding Charge density difference Satyasiban Dash ph19d005
  • Re: [QE-users] Regarding Charge density difference Giovanni Cantele
  • Re: [QE-users] Regarding Charge density difference Satyasiban Dash ph19d005
• [QE-users] Electron-phonon - tetra_example - alpha2f.x problem سيدمحمد صندوقچي via users
  • Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem ukawamura u
  • Re: [QE-users] Electron-phonon - tetra_example - alpha2f.x problem سيدمحمد صندوقچي via users
• [QE-users] How to run QE on limited number of processsors of a single node? Piotr Szkudlarek

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