February 2020 Archives by thread

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Starting: Sat Feb 1 11:11:12 CET 2020
Ending: Sat Feb 29 18:16:32 CET 2020
Messages: 151

• [QE-users] Energy calculation terminates by itself   Pooja Vyas
  • [QE-users] Energy calculation terminates by itself   Paolo Giannozzi
    • [QE-users] Energy calculation terminates by itself   Pooja Vyas
      • [QE-users] Energy calculation terminates by itself   Paolo Giannozzi
      • [QE-users] Energy calculation terminates by itself   Pooja Vyas
      • [QE-users] Energy calculation terminates by itself   Pooja Vyas
      • [QE-users] Energy calculation terminates by itself   Paolo Giannozzi
• [QE-users] using q2r.x without "fildyn"0   samira sheykhi
  • [QE-users] using q2r.x without "fildyn"0   Paolo Giannozzi
    • [QE-users] using q2r.x without "fildyn"0   samira sheykhi
• [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests   Evgeny Permyakov
  • [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests   Paolo Giannozzi
    • [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests   Tobias Kloeffel
      • [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests   Tobias Kloeffel
• [QE-users] Running job parallely on all nodes   Pooja Vyas
  • [QE-users] Running job parallely on all nodes   Mohammad Moaddeli
• [QE-users] How to use VCA to implement doping of an intercalant Cu atom   Obinna Uzoh
• [QE-users] matdyn.modes phonon eigenvectors unit   Andrea Urru
• [QE-users] Nanorod or nanowire electron/hole wave functions   Aaron Friesz
• [QE-users] Disable final scf cycle in vc-relax   Malte Sachs
  • [QE-users] Disable final scf cycle in vc-relax   Paolo Giannozzi
    • [QE-users] Disable final scf cycle in vc-relax   Bidault, Xavier
      • [QE-users] Disable final scf cycle in vc-relax   Malte Sachs
      • [QE-users] Disable final scf cycle in vc-relax   Lorenzo Paulatto
• [QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC   LE-LAURENT Ludovic
• [QE-users] bands.x and plotbands.x   cloun
• [QE-users] Does anyone know how to calculate the DOS projected onto a spherical region from the center of an atom, and the DOS projected onto a Bader region?   Marcelo Albuquerque
• [QE-users] Software development position in IOM-CNR, Trieste   Paolo Giannozzi
• [QE-users] How to separate the spin-up and spin-down electronic band structure?   Zhibin GAO
  • [QE-users] How to separate the spin-up and spin-down electronic band structure?   Zhibin GAO
• [QE-users] SCAN0 in qe6.3 6.4 6.5   Chunyi Zhang
  • [QE-users] SCAN0 in qe6.3 6.4 6.5   Fabrizio Ferrari
• [QE-users] Computer Hardware Question   Appleton, Robert J
  • [QE-users] Computer Hardware Question   Paolo Giannozzi
• [QE-users] wrong # of atomic wfcs?   Poonam Kaushik
• [QE-users] Wannier orthogonalization failed on k-points   Poonam Kaushik
• [QE-users] Error when using wannier_ham.x for NiO   Poonam Kaushik
• [QE-users] Convergence to an AFM ground state   Daniel Kaplan
  • [QE-users] Convergence to an AFM ground state   David Guzman
    • [QE-users] Convergence to an AFM ground state   Daniel Kaplan
    • [QE-users] Convergence to an AFM ground state   Paolo Giannozzi
      • [QE-users] Convergence to an AFM ground state   David Guzman
      • [QE-users] Convergence to an AFM ground state   Daniel Kaplan
      • [QE-users] Convergence to an AFM ground state   Nicola Marzari
• [QE-users] Issue on LDA+U test calculation on Gd   Giovanni Cantele
  • [QE-users] Issue on LDA+U test calculation on Gd   Timrov Iurii
    • [QE-users] Issue on LDA+U test calculation on Gd   Andrea Dal Corso
      • [QE-users] Issue on LDA+U test calculation on Gd   Nicola Marzari
• [QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed   Kefan Chen
  • [QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed   Paolo Giannozzi
  • [QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed   Pietro Bonfa
• [QE-users] magnetic or non-magnetic?   Matthew Marcus
• [QE-users] Parity Eigenvalue   David Guzman
• [QE-users] e-p coupling   Bharat Thapa
• [QE-users] Phonon calculation stopping without error   Sayan Banerjee
• [QE-users] Reg. convergence of calculation using hp.x   Soumyadeep
• [QE-users] Fortran runtime error in lambda.x calculation   Bharat Thapa
• [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)   Vivek Christhunathan
  • [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)   Timrov Iurii
    • [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)   Vivek Christhunathan
      • [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)   Timrov Iurii
      • [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)   Vivek Christhunathan
      • [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)   Timrov Iurii
• [QE-users] Incorrect heat of formation obtained for FeSi(NaCl structure) relaxation   Kefan Chen
• [QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U   Kefan Chen
  • [QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U   Timrov Iurii
• [QE-users] non-convergency of DFPT+U calculation   Merlin Meheut
  • [QE-users] non-convergency of DFPT+U calculation   Timrov Iurii
    • [QE-users] non-convergency of DFPT+U calculation   Merlin Meheut
      • [QE-users] non-convergency of DFPT+U calculation   Timrov Iurii
      • [QE-users] non-convergency of DFPT+U calculation   Merlin Meheut
      • [QE-users] non-convergency of DFPT+U calculation   Timrov Iurii
      • [QE-users] non-convergency of DFPT+U calculation   Timrov Iurii
• [QE-users] pw error   Sansotta, Stefano
  • [QE-users] pw error   janardhan H.L.
• [QE-users] how to use finite displacement method fd.x   wangshaofeng
• [QE-users] Utility to view the charge density file   barunachalam
• [QE-users] error: could not find namelist &cell   Cuocci Corrado
  • [QE-users] error: could not find namelist &cell   Andrea Ferretti
  • [QE-users] error: could not find namelist &cell   Lorenzo Paulatto
• [QE-users] Number of kpoints for wannier90 calculation   kagdada hardik
  • [QE-users] Number of kpoints for wannier90 calculation   Soumyadeep
    • [QE-users] Number of kpoints for wannier90 calculation   kagdada hardik
• [QE-users] Band projected DOS   Christian helman
• [QE-users] Solving problem of split atoms and Wanniers in Quantum Espresso   Iman Ahmadabadi
• [QE-users] Elastic_constant calculations for supercell using thermo_pw.x   Shiferaw Gadisa
• [QE-users] thermo_pw   Pooja Vyas
• [QE-users] relaxation under the external saw-like electrical potential   Sahar Izadi
• [QE-users] Advices on ralaxing perovskite supercells   Luiz Gustavo Davanse da Silveira
• [QE-users] What's representation 0 in ph.x?   ykhuang
  • [QE-users] What's representation 0 in ph.x?   ykhuang
    • [QE-users] What's representation 0 in ph.x?   Lorenzo Paulatto
      • [QE-users] What's representation 0 in ph.x?   ykhuang at dicp.ac.cn
      • [QE-users] What's representation 0 in ph.x?   Lorenzo Paulatto
  • [QE-users] What's representation 0 in ph.x?   ykhuang
  • [QE-users] What's representation 0 in ph.x?   ykhuang
    • [QE-users] What's representation 0 in ph.x?   Marzari Nicola
  • [QE-users] What's representation 0 in ph.x?   ykhuang
• [QE-users] Counting Basis Functions   Ben Comer
  • [QE-users] Counting Basis Functions   Stefano de Gironcoli
    • [QE-users] Counting Basis Functions   Ben Comer
      • [QE-users] Counting Basis Functions   Stefano Baroni
• [QE-users] Psi-k 2020 (EPFL, 14-17 Sep 2020)   Nicola Marzari
• [QE-users] More Questions About SCF "Atom Charges"   Victor Bermudez
  • [QE-users] More Questions About SCF "Atom Charges"   Paolo Giannozzi
• [QE-users] PBS script and tmp stogage   alberto
  • [QE-users] PBS script and tmp stogage   Paolo Giannozzi
    • [QE-users] PBS script and tmp stogage   janardhan H.L.
      • [QE-users] PBS script and tmp stogage   Paolo Giannozzi
  • [QE-users] Fwd: PBS script and tmp stogage   alberto
• [QE-users] Negative frequencies in Phonon dispersion of PdS2 bilayers   Sohail Ahmad
• [QE-users] speed up the phonon calculation of large cells   sha.liu
• [QE-users] forcing cubic symmetry for a slab   Julien Barbaud
  • [QE-users] forcing cubic symmetry for a slab   José Carlos Conesa Cegarra
• [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card   Hooman Yaghoobnejad Asl
  • [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card   Manu Hegde
    • [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card   Hooman Yaghoobnejad Asl
      • [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card   Timrov Iurii
  • [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card   Paolo Giannozzi
    • [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card   Hooman Yaghoobnejad Asl
• [QE-users] Building QE 6.5 with MKL static link   Caleb Ho
  • [QE-users] Building QE 6.5 with MKL static link   Paolo Giannozzi
    • [QE-users] Building QE 6.5 with MKL static link   Caleb Ho
• [QE-users] QE calculation stops abruptly at 'CG style diagonalization'   Shivesh Sivakumar
• [QE-users] Error in thermo_pw   Pooja Vyas
• [QE-users] QE calculation stops abruptly at same point with no error   Shivesh Sivakumar
  • [QE-users] QE calculation stops abruptly at same point with no error   Paolo Giannozzi
• [QE-users] error opening xml data file   Eesha Sanjay Andharia
  • [QE-users] error opening xml data file   Akanksha Ashok Sangolkar
  • [QE-users] error opening xml data file   Paolo Giannozzi
• [QE-users] how to calculate Band gap in BURAI a GUI OF QUANTUM ESPRESSO   Muhammad Ayub
• [QE-users] SternheimerGW Output   grayj6
• [QE-users] How to Calculate band gap in BURAI a GUI of QUANTUM ESPRESSO?   Mubeen Jamal
  • [QE-users] How to Calculate band gap in BURAI a GUI of QUANTUM ESPRESSO?   Dr. Muhammad Jawwad Saif
• [QE-users] C3 symm   Aleksandra Oranskaia
  • [QE-users] C3 symm   Lorenzo Paulatto
• [QE-users] Question about parabolic correction method in Environ   Li, Bingxin
  • [QE-users] [EXT] Question about parabolic correction method in Environ   Andreussi, Oliviero
• [QE-users] Parallelizing QE/SternheimerGW Germanium   grayj6
  • [QE-users] Parallelizing QE/SternheimerGW Germanium   Paolo Giannozzi
    • [QE-users] Parallelizing QE/SternheimerGW Germanium   grayj6
• [QE-users] How to plot the fat bands   Abhijeet Jaysingrao Kale (P18PH001)
  • [QE-users] How to plot the fat bands   Guido Fratesi
• [QE-users] [EXT] Question about parabolic correction method in Environ (Andreussi, Oliviero)   Li, Bingxin
  • [QE-users] [EXT] Question about parabolic correction method in Environ (Andreussi, Oliviero)   Andreussi, Oliviero
• [QE-users] Adding a new element for LDA+U jobs   Reinaldo Pis Diez
  • [QE-users] Adding a new element for LDA+U jobs   Timrov Iurii
    • [QE-users] Adding a new element for LDA+U jobs   Reinaldo Pis Diez
• [QE-users] how to study adsorption energy   劉芸瑄
  • [QE-users] how to study adsorption energy   Weitzner, Stephen Eric
• [QE-users] Compilation of QE v6.5 using libxc-4.3.4   arini kar

Last message date: Sat Feb 29 18:16:32 CET 2020
Archived on: Sat Feb 29 18:14:44 CET 2020

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