March 2023 Archives by thread

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Starting: Wed Mar 1 17:17:57 CET 2023
Ending: Fri Mar 31 08:03:47 CEST 2023
Messages: 159

• [QE-users] ibrav tag   Prarena Jamwal
• [QE-users] I'm confused about how to use PBE0   Battal Malika
  • [QE-users] I'm confused about how to use PBE0   Lorenzo Paulatto
    • [QE-users] I'm confused about how to use PBE0   Battal Malika
      • [QE-users] I'm confused about how to use PBE0   Stefano Baroni
      • [QE-users] I'm confused about how to use PBE0   Giuseppe Mattioli
      • [QE-users] I'm confused about how to use PBE0   NAIMI SALMA
      • [QE-users] I'm confused about how to use PBE0   Battal Malika
• [QE-users] Number of cores and number of steps to convergence   Zack Gainsforth
• [QE-users] Are my PBE0 calculations running correctly?   NAIMI SALMA
  • [QE-users] Are my PBE0 calculations running correctly?   Giuseppe Mattioli
    • [QE-users] Are my PBE0 calculations running correctly?   NAIMI SALMA
      • [QE-users] Are my PBE0 calculations running correctly?   Giuseppe Mattioli
      • [QE-users] Are my PBE0 calculations running correctly?   NAIMI SALMA
      • [QE-users] Are my PBE0 calculations running correctly?   Giuseppe Mattioli
      • [QE-users] Are my PBE0 calculations running correctly?   Kazume NISHIDATE
      • [QE-users] Are my PBE0 calculations running correctly?   NAIMI SALMA
      • [QE-users] Are my PBE0 calculations running correctly?   NAIMI SALMA
      • [QE-users] Are my PBE0 calculations running correctly?   Kazume NISHIDATE
• [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?   NAIMI SALMA
  • [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?   Iurii TIMROV
    • [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?   NAIMI SALMA
      • [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?   Iurii TIMROV
      • [QE-users] Why do I get the message no atomic wavefunctions in pseudopotential?   Kazume NISHIDATE
• [QE-users] graphene nanoribbon device with junction   Liza, NishatTasnim
• [QE-users] [SPAM] To calculate dielectric constant   tomohisa.ogawa at tel.com
  • [QE-users] [SPAM] To calculate dielectric constant   Lorenzo Paulatto
• [QE-users] [SPAM] Pw2wan unexpectedly exceeding memory limit   Stefan Velja
  • [QE-users] [SPAM] Re: Pw2wan unexpectedly exceeding memory limit   Stefan Velja
• [QE-users] pwscf, dielectric function and q-points   KRISHNENDU MUKHERJEE
• [QE-users] Which atomic basis for PDOS calculations   Joshua J. Kas
  • [QE-users] Which atomic basis for PDOS calculations   Paolo Giannozzi
• [QE-users] Strange behavior of projwfc.x   Giovanni Cantele
• [QE-users] how to deal with the abnormal phonon spectrum oscillation   zhouchao
• [QE-users] environ installation error   naval singh
• [QE-users] many-body perturbation theory school   Andrea Ferretti
• [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1   526587466 at qq.com
  • [QE-users] [SPAM] DFT-D2 for ph calculatio in QE7.1   Paolo Giannozzi
• [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   Paolo Giannozzi
  • [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   Dominik Voigt
    • [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   GOKHAN HASEKI
      • [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   Dominik Voigt
  • [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   Nicola Marzari
    • [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   Lorenzo Paulatto
    • [QE-users] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)   GOKHAN HASEKI
• [QE-users] Are my supercell 'vc-relax' calculations seem to run correctly?   NAIMI SALMA
  • [QE-users] Are my supercell 'vc-relax' calculations seem to run correctly?   Paolo Giannozzi
• [QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved   Pionteck, Mike Nico
  • [QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved   Kazume NISHIDATE
• [QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory   Abdul Muhaymin
  • [QE-users] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory   Paolo Giannozzi
• [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations   Peter Lai
  • [QE-users] How to Obtain External Parameters calculated through Self-Consistency calculations   Fabrizio Ferrari Ruffino
• [QE-users] Orthorhombic unit cell   sally issa
  • [QE-users] Orthorhombic unit cell   Vahid Askarpour
  • [QE-users] Orthorhombic unit cell   Paolo Giannozzi
• [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   Luiz Gustavo Davanse da Silveira
    • [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   Luiz Gustavo Davanse da Silveira
      • [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction   Manocha, Pratyush
• [QE-users] Error: problems computing cholesky   Chandrima Chakravarty
• [QE-users] example18 of PHonon   Mpayami
  • [QE-users] example18 of PHonon   Mpayami
• [QE-users] Request for help in compiling thermo_pw with qe-7.1   Biswajit Pal (P21PH203)
• [QE-users] vc-relax of doped material   NAIMI SALMA
• [QE-users] Problem compiling parallel version   a.pramos
  • [QE-users] Problem compiling parallel version   Paolo Giannozzi
  • [QE-users] Problem compiling parallel version   a.pramos
• [QE-users] unconverged issue in spin-polarized SCAN calculations   丁以民
  • [QE-users] unconverged issue in spin-polarized SCAN calculations   Giuseppe Mattioli
    • [QE-users] R: unconverged issue in spin-polarized SCAN calculations   Pietro Davide Delugas
      • [QE-users] R: R: unconverged issue in spin-polarized SCAN calculations   Pietro Davide Delugas
• [QE-users] SiteMagnetization: not enough elements   pokhriyalamit at rrcat.gov.in
  • [QE-users] SiteMagnetization: not enough elements   pokhriyalamit at rrcat.gov.in
• [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge   zhouchao
  • [QE-users] [SPAM] How to deal with a mode of phonon spectrum that cannot converge   Lorenzo Paulatto
• [QE-users] Issue with the convergence of superconductivity Tc for MgB2   saqib
• [QE-users] MPI problem when parallelizing with more than 12 cores   a.pramos
  • [QE-users] MPI problem when parallelizing with more than 12 cores   Paolo Giannozzi
    • [QE-users] MPI problem when parallelizing with more than 12 cores   a.pramos
• [QE-users] hp.x with finite U   Mpayami
  • [QE-users] hp.x with finite U   Mpayami
  • [QE-users] hp.x with finite U   Christoph Wolf
    • [QE-users] hp.x with finite U   Mpayami
• [QE-users] using vc-relax to find atomic positions when starting with a diffrent strucuture   marekgocnik
• [QE-users] A problem with DOS while using PBE0   NAIMI SALMA
• [QE-users] hp.x: Starting from finite U_in and V_in   Mpayami
• [QE-users] About CI-NEB job and how to go on after that   Reinaldo Pis Diez
• [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
• [QE-users] Problem in relaxation process   叶 枕痕
  • [QE-users] Problem in relaxation process   Paolo Giannozzi
• [QE-users] The switch: "determine_num_pert_only"   Mpayami
  • [QE-users] The switch: "determine_num_pert_only"   Mpayami
• [QE-users] To Dr. Iurii Timrov   Mpayami
  • [QE-users] To Dr. Iurii Timrov   Mpayami
• [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)   ogunkunle at physics.unaab.edu.ng
  • [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)   ogunkunle at physics.unaab.edu.ng
    • [QE-users] users Digest, Vol 187, Issue 14(unsubscribe)   Lorenzo Paulatto
• [QE-users] Compilation Issue   Vinky Chow
  • [QE-users] Compilation Issue   Lorenzo Paulatto
    • [QE-users] Compilation Issue   Vinky Chow
      • [QE-users] Compilation Issue   Paolo Giannozzi
      • [QE-users] Compilation Issue   Vinky Chow
      • [QE-users] Compilation Issue   Paolo Giannozzi
• [QE-users] Best way to extract eigenvectors from pwscf output?   Manocha, Pratyush
  • [QE-users] Best way to extract eigenvectors from pwscf output?   Paolo Giannozzi
    • [QE-users] Best way to extract eigenvectors from pwscf output?   Manocha, Pratyush
• [QE-users] How can I choose the projection block in win input file for wannier90?   NAIMI SALMA
• [QE-users] Problems while calculating electron - phonon coupling   Piotr Szkudlarek
• [QE-users] using pwcond.x to calculate conductivity of magnetic tunnel junction   Amadeus
• [QE-users] Effective mass   imane BEZZAOUI
• [QE-users] Problem to get epsilon.out   Md. Jahid Hasan Sagor
  • [QE-users] Problem to get epsilon.out   Paolo Giannozzi
• [QE-users] Error in bandstructure with TB09   Arini Kar
  • [QE-users] Error in bandstructure with TB09   Arini Kar
• [QE-users] Finite Homogeneous Electric Field relaxation   Ortega Guerrero, Andres
  • [QE-users] Finite Homogeneous Electric Field relaxation   Paolo Giannozzi
    • [QE-users] Finite Homogeneous Electric Field relaxation   Ortega Guerrero, Andres
• [QE-users] using mpirun -np with pwtk script   marekgocnik
  • [QE-users] using mpirun -np with pwtk script   Matic
    • [QE-users] using mpirun -np with pwtk script   Tone Kokalj
      • [QE-users] using mpirun -np with pwtk script   marekgocnik
• [QE-users] Can not perform multiple optimization calculations   Chirantan Pramanik
  • [QE-users] Can not perform multiple optimization calculations   Paolo Giannozzi
• [QE-users] Query regarding error in latest QE version 7.0   zhouchao
  • [QE-users] R: Query regarding error in latest QE version 7.0   Pietro Davide Delugas
    • [QE-users] Query regarding error in latest QE version 7.0   Stefano Baroni
• [QE-users] Cell dynamics and temperature control   Manuel Pérez Escribano
• [QE-users] Problem in hp.x calculation   Mint
  • [QE-users] Problem in hp.x calculation   Iurii TIMROV
• [QE-users] Effective mass and the unit of k   jiale shen
  • [QE-users] Effective mass and the unit of k   Paolo Giannozzi
    • [QE-users] 回复: Effective mass and the unit of k   jiale shen
      • [QE-users] Effective mass and the unit of k   Kazume NISHIDATE
• [QE-users] Phonon dispersion - bad results around K point   Blair, Erik
  • [QE-users] Phonon dispersion - bad results around K point   Blair, Erik
• [QE-users] Clarification on the diffusion coefficient calculation   Mauro Francesco Sgroi
  • [QE-users] Clarification on the diffusion coefficient calculation   Kazume NISHIDATE
    • [QE-users] Clarification on the diffusion coefficient calculation   Mauro Francesco Sgroi
      • [QE-users] Clarification on the diffusion coefficient calculation   Kazume NISHIDATE
• [QE-users] Supercell and surface creation   IBRAHIM SA'ADU
  • [QE-users] Supercell and surface creation   mkondrin
    • [QE-users] Supercell and surface creation   Zack Gainsforth
• [QE-users] Wavefunction Overlap for Different K-space Samplings   Nielsen, Carl Emil
• [QE-users] PW code crashes for negative value   Mpayami
• [QE-users] Problems in the compilation process   ANTONIO DOUGLAS DA SILVA GUEDES LIMA
  • [QE-users] Problems in the compilation process   Paolo Giannozzi
• [QE-users] Dip in total energy during kpoint convergence testing   marekgocnik
  • [QE-users] Dip in total energy during kpoint convergence testing   Paolo Giannozzi
• [QE-users] Wavefunction Overlap for Different K-space Samplings (repost)   Nielsen, Carl Emil
• [QE-users] Problem installing QE in Windows 11 using Kali Linux   Dumre, Bishal Babu B
  • [QE-users] Problem installing QE in Windows 11 using Kali Linux   Paolo Giannozzi
  • [QE-users] Problem installing QE in Windows 11 using Kali Linux   Lorenzo Paulatto
    • [QE-users] [EXTERNAL] Re: Problem installing QE in Windows 11 using Kali Linux   Dumre, Bishal Babu B
• [QE-users] The issue with calculating phonons is that it can be challenging   zhouchao
• [QE-users] calculating formation energy   Camelia Enzevaee
  • [QE-users] calculating formation energy   Camelia Enzevaee
• [QE-users] SCF gives different results for same input   Mustafa Özgür

Last message date: Fri Mar 31 08:03:47 CEST 2023
Archived on: Fri Mar 31 08:03:59 CEST 2023

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