March 2020 Archives by thread

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Starting: Sun Mar 1 12:34:11 CET 2020
Ending: Tue Mar 31 14:40:03 CEST 2020
Messages: 148

• [QE-users] Compilation of QE v6.5 using libxc-4.3.4   Fabrizio Ferrari
• [QE-users] how to study adsorption energy   Christoph Wolf
• [QE-users] how to study adsorption energy (Sydney Liu)   劉芸瑄
  • [QE-users] how to study adsorption energy (Sydney Liu)   劉芸瑄
    • [QE-users] how to study adsorption energy (Sydney Liu)   Nicola Marzari
    • [QE-users] how to study adsorption energy (Sydney Liu)   Lorenzo Paulatto
    • [QE-users] how to study adsorption energy (Sydney Liu)   Sebastian Gsänger
  • [QE-users] how to study adsorption energy (Sydney Liu)   Weitzner, Stephen Eric
  • [QE-users] how to study adsorption energy (Sydney Liu)   劉芸瑄
• [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)   Shen, Ziheng
• [QE-users] thermo_pw   Shiferaw Gadisa
  • [QE-users] thermo_pw   Andrea Dal Corso
• [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation   Soumyadeep
  • [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation   Lorenzo Paulatto
    • [QE-users] Generation of Pseudo-potentials with core-holes for Xspectra calculation   Soumyadeep
      • [QE-users] Transparent atoms with Xcrysden   Antoine Jay
      • [QE-users] Transparent atoms with Xcrysden   Tone Kokalj
      • [QE-users] Transparent atoms with Xcrysden   Christoph Wolf
• [QE-users] recommended math libraries, ELPA and XCONFIGURE   Michal Krompiec
• [QE-users] Location of Fermi level in spin polarised XAS in xspectra   Sonu Kumar
• [QE-users] MPI & OpenMP - CPU and WALL TIME in QE 6.5   IORI, Federico
  • [QE-users] MPI & OpenMP - CPU and WALL TIME in QE 6.5   Paolo Giannozzi
    • [QE-users] MPI & OpenMP - CPU and WALL TIME in QE 6.5   IORI, Federico
• [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] Cohesive energies and PPs errors   De Gary, Alban
• [QE-users] One bug of pw2wannier90 in parallel execution   박민규
  • [QE-users] One bug of pw2wannier90 in parallel execution   박민규
  • [QE-users] One bug of pw2wannier90 in parallel execution   Samuel Poncé
• [QE-users] roblem running pp.x   Alba Ramos
  • [QE-users] roblem running pp.x   Paolo Giannozzi
  • [QE-users] roblem running pp.x   Arles V. Gil Rebaza
    • [QE-users] roblem running pp.x   Paolo Giannozzi
  • [QE-users] roblem running pp.x   Tone Kokalj
  • [QE-users] roblem running pp.x   Matic
  • [QE-users] roblem running pp.x   Matic
    • [QE-users] roblem running pp.x   Alba Ramos
      • [QE-users] roblem running pp.x   Pietro Delugas
      • [QE-users] roblem running pp.x   Alba Ramos
      • [QE-users] roblem running pp.x   Reinaldo Pis Diez
      • [QE-users] roblem running pp.x   Tone Kokalj
• [QE-users] pw2wannier90 Calculation of diamond (spin up vs down)   Anil Bilgin
• [QE-users] XCrystDen   De Gary, Alban
  • [QE-users] XCrystDen   Paolo Giannozzi
• [QE-users] Problem of convergence   De Gary, Alban
  • [QE-users] Problem of convergence   Stefano de Gironcoli
    • [QE-users] DMARC ViolationDKIM Violation[SPF Violation] Re: Problem of convergence   De Gary, Alban
    • [QE-users] DMARC ViolationDKIM Violation[SPF Violation] Re: Problem of convergence   De Gary, Alban
  • [QE-users] Problem of convergence   Paolo Giannozzi
    • [QE-users] DMARC ViolationDKIM Violation[SPF Violation] Re: Problem of convergence   De Gary, Alban
      • [QE-users] DMARC ViolationDKIM Violation[SPF Violation] Re: Problem of convergence   Paolo Giannozzi
  • [QE-users] Problem of convergence   Tone Kokalj
• [QE-users] Initial Guess Suggestion   Lucas Nicolás Lodeiro Moraga
  • [QE-users] Initial Guess Suggestion   Lorenzo Paulatto
• [QE-users] iotk error in conversion from binary to xml   Sonu Kumar
  • [QE-users] iotk error in conversion from binary to xml   Pietro Delugas
    • [QE-users] iotk error in conversion from binary to xml   Sonu Kumar
• [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Shen, Ziheng
  • [QE-users] problems in running dynmat.x QE 6.4.1   Giuseppe Mattioli
    • [QE-users] problems in running dynmat.x QE 6.4.1   Giuseppe Mattioli
      • [QE-users] problems in running dynmat.x QE 6.4.1   Giuseppe Mattioli
      • [QE-users] problems in running dynmat.x QE 6.4.1   Paolo Giannozzi
  • [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Paolo Giannozzi
  • [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Shen, Ziheng
    • [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Paolo Giannozzi
      • [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Stefano de Gironcoli
      • [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Stefano de Gironcoli
    • [QE-users] Questions related to vibrational analysis (for both molecule and adsorbate)--update   Tone Kokalj
• [QE-users] How to define multiplication in QE job script   Soumyadeep
  • [QE-users] How to define multiplication in QE job script   Isaiah Moses
    • [QE-users] How to define multiplication in QE job script   Soumyadeep
      • [QE-users] How to define multiplication in QE job script   Lorenzo Paulatto
      • [QE-users] How to define multiplication in QE job script   Paolo Giannozzi
• [QE-users] vc-relax crashes   Fariba Islam
  • [QE-users] vc-relax crashes   Vahid Askarpour
    • [QE-users] Issues with BandUP for unfolding bandstructure   Khamala, Bethuel O
      • [QE-users] Issues with BandUP for unfolding bandstructure   David Guzman
      • [QE-users] Issues with BandUP for unfolding bandstructure   Khamala, Bethuel O
    • [QE-users] vc-relax crashes   Fariba Islam
      • [QE-users] vc-relax crashes   Sheikh Ziauddin Ahmed
      • [QE-users] vc-relax crashes   Paolo Giannozzi
  • [QE-users] vc-relax crashes   Lorenzo Paulatto
• [QE-users] wavefunctions file   Offermans Willem
  • [QE-users] wavefunctions file   Paolo Giannozzi
    • [QE-users] wavefunctions file   Offermans Willem
      • [QE-users] wavefunctions file   Paolo Giannozzi
      • [QE-users] wavefunctions file   Offermans Willem
      • [QE-users] wavefunctions file   Paolo Giannozzi
      • [QE-users] wavefunctions file   Offermans Willem
      • [QE-users] wavefunctions file   Paolo Giannozzi
• [QE-users] Advices on ralaxing perovskite supercells   Weißhoff, Laura
  • [QE-users] Advices on ralaxing perovskite supercells   Paolo Giannozzi
  • [QE-users] Advices on ralaxing perovskite supercells   Luiz Gustavo Davanse da Silveira
    • [QE-users] Advices on ralaxing perovskite supercells   Lorenzo Paulatto
• [QE-users] Exact band-gap of silicon   Fariba Islam
• [QE-users] modeling of chemical reaction   Haider Abbas
• [QE-users] vc-relax on Gelatin molecule   Ying Chunhua
• [QE-users] Total force not converge on gelatin   Ying Chunhua
  • [QE-users] Total force not converge on gelatin   Paolo Giannozzi
• [QE-users] [SUSPECT ATTACHMENT REMOVED] RE1: Exact band-gap of silicon   Lucas Nicolás Lodeiro Moraga
• [QE-users] Error in running QHA calculation   Pooja Vyas
  • [QE-users] Error in running QHA calculation   Pooja Vyas
  • [QE-users] Error in running QHA calculation   Paolo Giannozzi
    • [QE-users] Error in running QHA calculation   Pooja Vyas
      • [QE-users] Error in running QHA calculation   Pooja Vyas
  • [QE-users] Error in running QHA calculation   Lorenzo Paulatto
    • [QE-users] Wrong representation solved by nosym but implies crazy frequencies and looses phonons symetries   Antoine Jay
      • [QE-users] Wrong representation solved by nosym but implies crazy frequencies and looses phonons symetries   Lorenzo Paulatto
• [QE-users] HSE calculation converges but doesn't stop   mkondrin
  • [QE-users] HSE calculation converges but doesn't stop   Paolo Giannozzi
    • [QE-users] HSE calculation converges but doesn't stop   mkondrin
  • [QE-users] HSE calculation converges but doesn't stop   Giuseppe Mattioli
    • [QE-users] HSE calculation converges but doesn't stop   mkondrin at hppi.troitsk.ru
• [QE-users] Error to create pseudo-potential using virtual_v2.x   Soumyadeep
  • [QE-users] Error to create pseudo-potential using virtual_v2.x   Lorenzo Paulatto
    • [QE-users] Error to create pseudo-potential using virtual_v2.x   Soumyadeep
• [QE-users] Unit of velocities in Wannier90   Vahid Askarpour
• [QE-users] [SUSPECT ATTACHMENT REMOVED] Error in QHA calculation   Pooja Vyas
• [QE-users] How I can fix some atoms in phonon calculation?   ykhuang at dicp.ac.cn
  • [QE-users] How I can fix some atoms in phonon calculation?   Rita Maji
  • [QE-users] How I can fix some atoms in phonon calculation?   Paolo Giannozzi
    • [QE-users] How I can fix some atoms in phonon calculation?   ykhuang at dicp.ac.cn
• [QE-users] Computing Charge Density Differences   Victor Bermudez
  • [QE-users] Computing Charge Density Differences   Paolo Giannozzi
• [QE-users] Wave function on dense grid   Duy Le
• [QE-users] Full core hole vs Ground state energies   Pamela Svensson
  • [QE-users] Full core hole vs Ground state energies   Giuseppe Mattioli
• [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se   Eesha Sanjay Andharia
  • [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se   Paolo Giannozzi
    • [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se   Paolo Giannozzi
• [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN   Baer, Bradly
  • [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN   Nicola Marzari
    • [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN   Baer, Bradly
      • [QE-users] Issue with highest frequency optical band phonons at gamma point in GaN   Nicola Marzari
• [QE-users] Using opt-BK86 type of vdW-DF Functional   Eesha Sanjay Andharia
• [QE-users] Can phonon DOS of an isolated molecule be calculated?   ykhuang at dicp.ac.cn
• [QE-users] Band inversion using ab initio   Sitangshu Bhattacharya
• [QE-users] reading INPUTGIPAW namelist error   Gregor Mali
  • [QE-users] reading INPUTGIPAW namelist error   Paolo Giannozzi
• [QE-users] Bandgap Improvement   Fariba Islam
• [QE-users] momentum matrix elements in the whole BZ   lot fun
• [QE-users] Hubbard Correction   Fariba Islam
  • [QE-users] Hubbard Correction   Matteo Cococcioni
• [QE-users] Relaxing Graphene Nanoribbon   Ankit Sirohi
• [QE-users] how to restart thermo_pw calculation   rekha sharma
• [QE-users] epsilon.x with nspin=2 and "bad bands number"   mkondrin at hppi.troitsk.ru
  • [QE-users] epsilon.x with nspin=2 and "bad bands number"   Paolo Giannozzi

Last message date: Tue Mar 31 14:40:03 CEST 2020
Archived on: Tue Mar 31 14:40:17 CEST 2020

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