January 2023 Archives by thread

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Starting: Sun Jan 1 22:12:04 CET 2023
Ending: Tue Jan 31 22:13:13 CET 2023
Messages: 103

• [QE-users] TiO2 negative frequencies   Connor Wilson
• [QE-users] QE Multi-GPU mpirun run command   Vijeta Sharma
  • [QE-users] QE Multi-GPU mpirun run command   Louis Stuber
• [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS   Kefan Chen
  • [QE-users] (hp.x output interpretation)How to determine the relationship between atom site n. and the atoms in card ATOMIC_POSITIONS   Iurii TIMROV
• [QE-users] run qe nscf calculation using ase   Impact Group
• [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input   PARVEEN N/A
  • [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input   Giuseppe Mattioli
• [QE-users] Building Qunatum Espresso Windows binary by cygwin64 HOWTO ...   Michal Husak
  • [QE-users] Two tenure-track positions on electronic-structure simulations (Paul Scherrer Institute, Laboratory for Materials Simulations)   Nicola Marzari
• [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction   Manocha, Pratyush
  • [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction   BARRETEAU Cyrille
• [QE-users] [SPAM] LDOS using projwfc.x   I.bezzaoui
• [QE-users] using Hybrid functional in QE   Rameswar Bhattacharjee
  • [QE-users] using Hybrid functional in QE   Simon Imanuel Rombauer
    • [QE-users] using Hybrid functional in QE   Rameswar Bhattacharjee
      • [QE-users] using Hybrid functional in QE   Giuseppe Mattioli
      • [QE-users] Why does normal QE build require to compile GPU dependent routines ?   Husak Michal
      • [QE-users] using Hybrid functional in QE   Rameswar Bhattacharjee
      • [QE-users] using Hybrid functional in QE   Abdeslam Houari
      • [QE-users] disordered values for "starting_ns_eigenvalue(m, ispin, itype)"   Mpayami
      • [QE-users] Using self-consistent occupation matrices in DFT+U   Mpayami
      • [QE-users] Using self-consistent occupation matrices in DFT+U   Matteo Cococcioni
      • [QE-users] Using self-consistent occupation matrices in DFT+U   Mpayami
      • [QE-users] using Hybrid functional in QE   Giuseppe Mattioli
    • [QE-users] HOWTO build QE for Windows by cygwin64   Michal Husak
• [QE-users] Issue in plotting O2 orbitals   PARVEEN N/A
  • [QE-users] Issue in plotting O2 orbitals   PARVEEN N/A
• [QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .?   AISWARYA CHANDRAN
  • [QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .?   Giuseppe Mattioli
• [QE-users] Stress values from vc-relax and scf are different   Aritri Roy
• [QE-users] Segmentation fault when including V Hubbard parameter   a.pramos
  • [QE-users] Segmentation fault when including V Hubbard parameter   Paolo Giannozzi
• [QE-users] 3d-rho resolution   Aleksandra Oranskaia
  • [QE-users] 3d-rho resolution   Giuseppe Mattioli
  • [QE-users] 3d-rho resolution   Tone Kokalj
• [QE-users] Problem with PBE0 calculation   Rameswar Bhattacharjee
  • [QE-users] Problem with PBE0 calculation   Giuseppe Mattioli
    • [QE-users] Problem with PBE0 calculation   Rameswar Bhattacharjee
      • [QE-users] Problem with PBE0 calculation   Giuseppe Mattioli
      • [QE-users] Problem with PBE0 calculation   mkondrin
      • [QE-users] Problem with PBE0 calculation   Giuseppe Mattioli
      • [QE-users] Problem with PBE0 calculation   mkondrin
      • [QE-users] Problem with PBE0 calculation   Rameswar Bhattacharjee
• [QE-users] Convergence problem in alloy   khouini_f at znu.ac.ir
• [QE-users] HP code not recognizing DFT+U is active   a.pramos
  • [QE-users] HP code not recognizing DFT+U is active   Paolo Giannozzi
    • [QE-users] HP code not recognizing DFT+U is active   a.pramos
      • [QE-users] HP code not recognizing DFT+U is active   Paolo Giannozzi
• [QE-users] activation barrier for protonation coming out to be zero   naval singh
  • [QE-users] activation barrier for protonation coming out to be zero   Antoine Jay
• [QE-users] STM image using pp.x   imane BEZZAOUI
• [QE-users] Download old versions of QE   Schubert Yannick
  • [QE-users] Download old versions of QE   Nicola Marzari
    • [QE-users] Download old versions of QE   Schubert Yannick
    • [QE-users] Download old versions of QE   Paolo Giannozzi
• [QE-users] Restart of hp.x   Chame Pallavi
  • [QE-users] Restart of hp.x   Iurii TIMROV
• [QE-users] How to generate Γ-centered k-point grid ?   NM SALMA
  • [QE-users] How to generate Γ-centered k-point grid ?   NM SALMA
    • [QE-users] How to generate Γ-centered k-point grid ?   Paolo Giannozzi
      • [QE-users] How to generate Γ-centered k-point grid ?   NM SALMA
• [QE-users] Phonon calculation not converging with vdw-df2-b86r   Michele Re Fiorentin
• [QE-users] Memory issues using pw.x   Joe Page
  • [QE-users] Memory issues using pw.x   Giuseppe Mattioli
    • [QE-users] Memory issues using pw.x   Joe Page
      • [QE-users] Memory issues using pw.x   Giuseppe Mattioli
• [QE-users] Problem in ph.out (phonon)   Md. Jahid Hasan Sagor
  • [QE-users] Problem in ph.out (phonon)   Md. Jahid Hasan Sagor
  • [QE-users] Problem in ph.out (phonon)   Paolo Giannozzi
    • [QE-users] Problem in ph.out (phonon)   Md. Jahid Hasan Sagor
• [QE-users] Where and how the "eigendisplacements z" is calculated?   xin.jin at mail.com
  • [QE-users] Where and how the "eigendisplacements z" is calculated?   Paolo Giannozzi
    • [QE-users] Where and how the "eigendisplacements z" is calculated?   xin.jin at mail.com
• [QE-users] switched phonon mode symmetries   Elio Physics
• [QE-users] error: from sym_rho_init_shell : lone vector   Paolo Giannozzi
• [QE-users] Reading displacements from the matdyn.modes file   Piotr Szkudlarek
  • [QE-users] R: Reading displacements from the matdyn.modes file   Pietro Davide Delugas
    • [QE-users] R: Reading displacements from the matdyn.modes file   Piotr Szkudlarek
      • [QE-users] R: R: Reading displacements from the matdyn.modes file   Pietro Davide Delugas
      • [QE-users] R: R: Reading displacements from the matdyn.modes file   Piotr Szkudlarek
      • [QE-users] R: R: R: Reading displacements from the matdyn.modes file   Pietro Davide Delugas
• [QE-users] problem in optimizing K points   Julaiba Tahsina Mazumder
• [QE-users] Problem in volume relaxation   Julaiba Tahsina Mazumder
• [QE-users] QE 7.1 and gipaw   Carlo Nervi
  • [QE-users] QE 7.1 and gipaw   Paolo Giannozzi
• [QE-users] [QE-users-NEB] how to load energy and force for initial and final states from PW before NEB calculation   Thanh Ngoc Pham
• [QE-users] Quantume Espresso 6.1, 6.4.1, 6.5   KRISHNENDU MUKHERJEE
  • [QE-users] R: Quantume Espresso 6.1, 6.4.1, 6.5   Pietro Davide Delugas
• [QE-users] "d3q" with QE7.1__d3_qq2rr.x error   xin.jin at mail.com
  • [QE-users] "d3q" with QE7.1__d3_qq2rr.x error   Lorenzo Paulatto
• [QE-users] Error in routine update_environ_charges   naval singh
  • [QE-users] Error in routine update_environ_charges   Mr. Sheharyar Pervez RA FES
• [QE-users] "d3q" with QE7.1__d3_qq2rr.x error (Lorenzo Paulatto)   xin.jin at mail.com
• [QE-users] Fwd: How to generate complete q-points from reduced number of q-points by ph.x   SPPU/05097P/2021 OYOMO BILL C
• [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
  • [QE-users] How to grnrrate complete q-points from the reduced number of q-points by ph.x executable   Lorenzo Paulatto
• [QE-users] How to solve the error :Error in routine C_bands Too many bands are not converged ??   Aiswarya Chandran
• [QE-users] How to solve Error in routine C_bands Too many bands are not converged?   AISWARYA CHANDRAN
  • [QE-users] How to solve Error in routine C_bands Too many bands are not converged?   Paolo Giannozzi
• [QE-users] users Digest, Vol 186, Issue 28   SPPU/05097P/2021 OYOMO BILL C
  • [QE-users] users Digest, Vol 186, Issue 28   Lorenzo Paulatto
• [QE-users] Regarding Elastic Property Calculation using "thermo_pw" with ibrave=0   Rameswar Bhattacharjee

Last message date: Tue Jan 31 22:13:13 CET 2023
Archived on: Tue Jan 31 22:13:09 CET 2023

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