January 2021 Archives by thread

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Starting: Fri Jan 1 06:30:59 CET 2021
Ending: Sun Jan 31 16:47:00 CET 2021
Messages: 203

• [QE-users] GPU enabled QE not running   Rahul Verma
• [QE-users] Doubt regarding the k - points between scf and nscf   singaravelan T R
  • [QE-users] Doubt regarding the k - points between scf and nscf   singaravelan T R
    • [QE-users] Doubt regarding the k - points between scf and nscf   pboulet
• [QE-users] help   SURAJIT SAMANTA
  • [QE-users] help   Giuseppe Mattioli
  • [QE-users] help   IBRAHIM SA'ADU
• [QE-users] band gap of bilayer graphene   Roozbeh Anvari
• [QE-users] Ph.x crashing on multiple nodes   Paolo Giannozzi
  • [QE-users] Ph.x crashing on multiple nodes   Alexandr Fonari
    • [QE-users] Ph.x crashing on multiple nodes   Paolo Giannozzi
• [QE-users] Unfold.x colormap (6.6)   William Hewett
  • [QE-users] Unfold.x colormap (6.6)   Pietro Bonfa'
    • [QE-users] Unfold.x colormap (6.6)   William Hewett
• [QE-users] [QE-GPU] computing force and stress - time cost   Mohammad Moaddeli
  • [QE-users] [QE-GPU] computing force and stress - time cost   Pietro Bonfa'
    • [QE-users] [QE-GPU] computing force and stress - time cost   Mohammad Moaddeli
      • [QE-users] [QE-GPU] computing force and stress - time cost   Paolo Giannozzi
      • [QE-users] [QE-GPU] computing force and stress - time cost   Pietro Bonfa'
      • [QE-users] [QE-GPU] computing force and stress - time cost   Iurii TIMROV
      • [QE-users] [QE-GPU] computing force and stress - time cost   Mohammad Moaddeli
• [QE-users] convergence problem for a molecule   Dr. K. C. Bhamu
  • [QE-users] convergence problem for a molecule   Ilya Ryabinkin
  • [QE-users] convergence problem for a molecule   Giuseppe Mattioli
    • [QE-users] convergence problem for a molecule   Dr. K. C. Bhamu
    • [QE-users] convergence problem for a molecule   Dr. K. C. Bhamu
• [QE-users] actual QE6.7 version released?   jqhuang16b at imr.ac.cn
  • [QE-users] actual QE6.7 version released?   Michael Banck
  • [QE-users] actual QE6.7 version released?   Paolo Giannozzi
    • [QE-users] actual QE6.7 version released?   Michael Banck
• [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS   Daniel Marchand
  • [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS   Daniel Marchand
    • [QE-users] Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS   Daniel Marchand
      • [QE-users] Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS   Paolo Giannozzi
• [QE-users] npool   Andrew Xu
  • [QE-users] npool   Ye Luo
  • [QE-users] npool   Pietro Bonfa'
  • [QE-users] npool   Andrew Xu
• [QE-users] reflection-absorption IR spectra   Michal Krompiec
  • [QE-users] reflection-absorption IR spectra   Paolo Giannozzi
    • [QE-users] reflection-absorption IR spectra   Michal Krompiec
• [QE-users] Regarding nscf calculation   Satyasiban Dash ph19d005
  • [QE-users] Regarding nscf calculation   Paolo Giannozzi
• [QE-users] error in QE6.7: too many communicators   jqhuang16b at imr.ac.cn
  • [QE-users] error in QE6.7: too many communicators   Paolo Giannozzi
• [QE-users] Convergence with interstitials   Tejas Ramakrishnan
  • [QE-users] Convergence with interstitials   Mostafa Youssef
    • [QE-users] Convergence with interstitials   Tejas Ramakrishnan
• [QE-users] mechanical stability under pressure from phonons   Uri Argaman
  • [QE-users] mechanical stability under pressure from phonons   Nicola Marzari
  • [QE-users] mechanical stability under pressure from phonons   Uri Argaman
    • [QE-users] mechanical stability under pressure from phonons   Paolo Giannozzi
• [QE-users] How i can get correct band gap by GGA+U method ?   mohammed lamhani
  • [QE-users] How i can get correct band gap by GGA+U method ?   Lorenzo Paulatto
    • [QE-users] How i can get correct band gap by GGA+U method ?   Giuseppe Mattioli
• [QE-users] Query about forc_conv_thr in relax or vc-relax calculation   Mainak Ghosh
  • [QE-users] Query about forc_conv_thr in relax or vc-relax calculation   Lorenzo Paulatto
• [QE-users] How to calculate mechanical properties of polymers   Omer Mutasim
• [QE-users] band structure with HSE functional   abd el ali el omrani
  • [QE-users] band structure with HSE functional   Lorenzo Paulatto
• [QE-users] Time-reversal broken in DFT+U calculation without starting_magnetization   Dominik Gresch (Experis AG)
• [QE-users] Memory requirement for open_grid.x   Zeeshan Ahmad
  • [QE-users] Memory requirement for open_grid.x   Zeeshan Ahmad
  • [QE-users] Memory requirement for open_grid.x   Lorenzo Paulatto
  • [QE-users] Memory requirement for open_grid.x   朱玉俊
• [QE-users] Calculating kinetic energy along particular direction for each electron orbital   Joshua Mann
  • [QE-users] Calculating kinetic energy along particular direction for each electron orbital   Paolo Giannozzi
    • [QE-users] Calculating kinetic energy along particular direction for each electron orbital   Joshua Mann
      • [QE-users] Calculating kinetic energy along particular direction for each electron orbital   Paolo Giannozzi
      • [QE-users] Calculating kinetic energy along particular direction for each electron orbital   Joshua Mann
• [QE-users] hp.x errors in Cygwin64 Terminal   한현구
• [QE-users] hp.x error in Cygwin64 Terminal   한현구
  • [QE-users] hp.x error in Cygwin64 Terminal   Pietro Delugas
    • [QE-users] hp.x error in Cygwin64 Terminal   Iurii TIMROV
      • [QE-users] hp.x error in Cygwin64 Terminal   한현구
• [QE-users] PwCond.x Segmentation fault   Ankit Sirohi
• [QE-users] Error in seqopn   precious Ekwere
  • [QE-users] Error in seqopn   Paolo Giannozzi
    • [QE-users] Error in seqopn   precious Ekwere
      • [QE-users] Error in seqopn   Paolo Giannozzi
• [QE-users] Execution error for qe_gpu   Anupriya Nyayban
  • [QE-users] Execution error for qe_gpu   Paolo Giannozzi
  • [QE-users] Execution error for qe_gpu   Anupriya Nyayban
    • [QE-users] Execution error for qe_gpu   Paolo Giannozzi
  • [QE-users] Execution error for qe_gpu   Anupriya Nyayban
• [QE-users] Calculate band structure for alloy   SURAJIT SAMANTA
• [QE-users] vc relax &cell namelist error   Satyasiban Dash ph19d005
  • [QE-users] vc relax &cell namelist error   박민규
    • [QE-users] vc relax &cell namelist error   Satyasiban Dash ph19d005
  • [QE-users] vc relax &cell namelist error   Paolo Giannozzi
• [QE-users] Inconsistency between DOS and Band structure   후신 부지드
  • [QE-users] Inconsistency between DOS and Band structure   Tone Kokalj
• [QE-users] Doping   Satyasiban Dash ph19d005
  • [QE-users] Doping   Robert Stanton
    • [QE-users] Doping   Satyasiban Dash ph19d005
• [QE-users] constrained magnetization with non-colin and spin-orbit   Matteo Cococcioni
  • [QE-users] constrained magnetization with non-colin and spin-orbit   BARRETEAU Cyrille
    • [QE-users] constrained magnetization with non-colin and spin-orbit   Matteo Cococcioni
      • [QE-users] constrained magnetization with non-colin and spin-orbit   BARRETEAU Cyrille
      • [QE-users] constrained magnetization with non-colin and spin-orbit   Matteo Cococcioni
• [QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes   Dr. K. C. Bhamu
  • [QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes   Michal Krompiec
    • [QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes   Dr. K. C. Bhamu
• [QE-users] Large input files and pw.x   Aaron Friesz
  • [QE-users] Large input files and pw.x   Paolo Giannozzi
    • [QE-users] Large input files and pw.x   Aaron Friesz
      • [QE-users] Large input files and pw.x   Lorenzo Paulatto
• [QE-users] Finite electric field polarisation   Terry Frankcombe
  • [QE-users] Finite electric field polarisation   Mostafa Youssef
    • [QE-users] Finite electric field polarisation   Terry Frankcombe
• [QE-users] Running sub-routine v_of_rho   Shivesh Sivakumar
  • [QE-users] Running sub-routine v_of_rho   Paolo Giannozzi
    • [QE-users] Running sub-routine v_of_rho   Shivesh Sivakumar
      • [QE-users] Running sub-routine v_of_rho   Lorenzo Paulatto
      • [QE-users] Running sub-routine v_of_rho   Shivesh Sivakumar
      • [QE-users] Running sub-routine v_of_rho   Lorenzo Paulatto
      • [QE-users] Running sub-routine v_of_rho   Shivesh Sivakumar
• [QE-users] Spin polarization in non-colinear SOC band strcuture   Fábio Ferreira
  • [QE-users] Spin polarization in non-colinear SOC band strcuture   Marcelo Albuquerque
    • [QE-users] Spin polarization in non-colinear SOC band strcuture   Fábio Ferreira
  • [QE-users] Spin polarization in non-colinear SOC band strcuture   Marcelo Albuquerque
    • [QE-users] Spin polarization in non-colinear SOC band strcuture   Fábio Ferreira
• [QE-users] Energy for Cells of Different Charge   Andrii Shyichuk
• [QE-users] Discrepancy in matrix representations of symmetry between crystal and cartesian coordinates   박민규
  • [QE-users] Discrepancy in matrix representations of symmetry between crystal and cartesian coordinates   박민규
• [QE-users] vc-relax with PBE0 and QE6.7   Bidault, Xavier
  • [QE-users] vc-relax with PBE0 and QE6.7   Giuseppe Mattioli
    • [QE-users] vc-relax with PBE0 and QE6.7   Bidault, Xavier
      • [QE-users] vc-relax with PBE0 and QE6.7   Lorenzo Paulatto
      • [QE-users] vc-relax with PBE0 and QE6.7   Giuseppe Mattioli
      • [QE-users] vc-relax with PBE0 and QE6.7   Bidault, Xavier
• [QE-users] Error in routine davcio (10): error while writing from file "./pwscf.wfc1"   ABDELHAMID AIT M\'HID
• [QE-users] Question marks (?) in band representations   박민규
• [QE-users] pwcond input file request for graphene   hamed asadi
  • [QE-users] pwcond input file request for graphene   Ankit Sirohi
• [QE-users] FFT order too large   Aaron Friesz
  • [QE-users] FFT order too large   Lorenzo Paulatto
  • [QE-users] FFT order too large   Paolo Giannozzi
    • [QE-users] How to quess computational expenses for small organic molecular crystals (PBE0 functional) ...   Michal Husak
      • [QE-users] How to quess computational expenses for small organic molecular crystals (PBE0 functional) ...   Lorenzo Paulatto
• [QE-users] convergence issue with OH adsorbed beta-Ni(OH)2 10(-1)0 slab   Dr. K. C. Bhamu
• [QE-users] How to detect that QE is running in parallel   Offermans Willem
  • [QE-users] How to detect that QE is running in parallel   Lorenzo Paulatto
• [QE-users] a problem related to the electric field calculations   Rostami Samare
  • [QE-users] a problem related to the electric field calculations   Mostafa Youssef
  • [QE-users] a problem related to the electric field calculations   Rostami Samare
  • [QE-users] a problem related to the electric field calculations   Mostafa Youssef
    • [QE-users] a problem related to the electric field calculations   Rostami Samare
• [QE-users] wrong phonon dispersion at K-point   Roozbeh Anvari
  • [QE-users] wrong phonon dispersion at K-point   Vahid Askarpour
  • [QE-users] wrong phonon dispersion at K-point   Roozbeh Anvari
• [QE-users] Regarding bands Calculation   Satyasiban Dash ph19d005
  • [QE-users] Regarding bands Calculation   Satyasiban Dash ph19d005
  • [QE-users] Regarding bands Calculation   Lorenzo Paulatto
    • [QE-users] Regarding bands Calculation   Satyasiban Dash ph19d005
      • [QE-users] Regarding bands Calculation   박민규
• [QE-users] 01 PhD position available in ab-initio non-linear spectroscopy   Sitangshu Bhattacharya
• [QE-users] Optimizing QE Install   Robert Stanton
  • [QE-users] Optimizing QE Install   Lorenzo Paulatto
  • [QE-users] Optimizing QE Install   Paolo Giannozzi
  • [QE-users] Optimizing QE Install   Ari P Seitsonen
• [QE-users] Convergence Issues?   Stephen Zhang
  • [QE-users] Convergence Issues?   Kazume Nishidate
    • [QE-users] Convergence Issues?   박민규
• [QE-users] Temperature dependent enthalpy using Quantum Espresso   Pooja Vyas
• [QE-users] "Re2: Convergence Issues?"   Lucas Nicolás Lodeiro Moraga
  • [QE-users] "Re2: Convergence Issues?"   Stefano Baroni
    • [QE-users] "Re2: Convergence Issues?"   Nicola Marzari
      • [QE-users] "Re2: Convergence Issues?"   Stefano Baroni
      • [QE-users] "Re2: Convergence Issues?"   Stephen Zhang
• [QE-users] vc-relax with PBE0 not converging   Bidault, Xavier
  • [QE-users] vc-relax with PBE0 not converging   Paolo Giannozzi
    • [QE-users] vc-relax with PBE0 not converging   Bidault, Xavier
      • [QE-users] vc-relax with PBE0 not converging   Bidault, Xavier
  • [QE-users] vc-relax with PBE0 not converging   Giovani Rech
• [QE-users] dynamical matrix after restart   Бунтов Евгений Александрович
  • [QE-users] dynamical matrix after restart   Lorenzo Paulatto
• [QE-users] Out of Memory on large available RAM for QE-GPU version   Romero Molina, Sandra
  • [QE-users] Out of Memory on large available RAM for QE-GPU version   Pietro Bonfa'
    • [QE-users] Out of Memory on large available RAM for QE-GPU version   Romero Molina, Sandra
• [QE-users] percision of eigenvalues   Zahra Khatibi
  • [QE-users] percision of eigenvalues   Stefano Baroni
    • [QE-users] percision of eigenvalues   Zahra Khatibi
• [QE-users] Problem when compiling qe-6.7   José Carlos Conesa Cegarra
  • [QE-users] Problem when compiling qe-6.7   Fabrizio Ferrari
    • [QE-users] Problem when compiling qe-6.7   José Carlos Conesa Cegarra
      • [QE-users] Problem when compiling qe-6.7   Fabrizio Ferrari
• [QE-users] QE + Wannier90 + problem with spn file   Arena Konta
• [QE-users] Gau-PBE and DFT-D3   Bidault, Xavier
• [QE-users] QHA calculations   henry odhiambo
  • [QE-users] QHA calculations   Claudio A. Perottoni
• [QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1   Hien Vo
  • [QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1   Fabrizio Ferrari
  • [QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1   Bidault, Xavier
    • [QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1   Fabrizio Ferrari
• [QE-users] Question rgd. q grid for HSE calculations   Shivesh Sivakumar
• [QE-users] crystal definition   valeria arteaga muñiz
  • [QE-users] crystal definition   Husak Michal
    • [QE-users] crystal definition   valeria arteaga muñiz
    • [QE-users] crystal definition   Stefano Baroni
    • [QE-users] crystal definition   Tone Kokalj
      • [QE-users] crystal definition   Tone Kokalj
• [QE-users] users Digest, Vol 162, Issue 30   Mayuri Bora

Last message date: Sun Jan 31 16:47:00 CET 2021
Archived on: Sun Jan 31 16:46:59 CET 2021

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