August 2019 Archives by thread

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Starting: Sun Aug 4 10:44:41 CEST 2019
Ending: Fri Aug 30 19:33:49 CEST 2019
Messages: 75

• [QE-users] missing f orbital - Sm atom reg   Muthu V
  • [QE-users] missing f orbital - Sm atom reg   Muthu V
    • [QE-users] missing f orbital - Sm atom reg   Thomas Brumme
• [QE-users] LDA+U+V functional in PWSCF   Christoph Wolf
  • [QE-users] LDA+U+V functional in PWSCF   Paolo Giannozzi
  • [QE-users] LDA+U+V functional in PWSCF   Matteo Cococcioni
• [QE-users] Energy level differences from TDDFT   Rao,Rishi
• [QE-users] Tuning amount of exchange/correlation   Zack Windom
• [QE-users] not converge with BLYP-D3   Sabike Ghasemi
• [QE-users] LDA+U+V functional in PWSC   Christoph Wolf
• [QE-users] Best way to batch process xsf files   Christoph Wolf
  • [QE-users] Best way to batch process xsf files   Felix Mayr
  • [QE-users] Best way to batch process xsf files   Matic
• [QE-users] how to do parallelization for a gamma centered calculation   Dr. K. C. Bhamu
• [QE-users] extract spinor wave-functions   Suguru Ito
  • [QE-users] extract spinor wave-functions   Paolo Giannozzi
    • [QE-users] extract spinor wave-functions   Suguru Ito
• [QE-users] vc-relax for getting polymer bond lengths gives error in overlap matrix   MARIA CATERINA CEVALLOS BRENES
  • [QE-users] vc-relax for getting polymer bond lengths gives error in overlap matrix   MARIA CATERINA CEVALLOS BRENES
    • [QE-users] vc-relax for getting polymer bond lengths gives error in overlap matrix   Paolo Giannozzi
      • [QE-users] vc-relax for getting polymer bond lengths gives error in overlap matrix   MARIA CATERINA CEVALLOS BRENES
• [QE-users] Error in routine write_rhog (1): error opening file ./tmp/pwscf.save/charge-density   Dr. K. C. Bhamu
  • [QE-users] Error in routine write_rhog (1): error opening file ./tmp/pwscf.save/charge-density   Lorenzo Paulatto
    • [QE-users] Error in routine write_rhog (1): error opening file ./tmp/pwscf.save/charge-density   Dr. K. C. Bhamu
• [QE-users] vc-relax with Hybrid functionals   MARIA CATERINA CEVALLOS BRENES
• [QE-users] Can not converge for W element   LEUNG Clarence
• [QE-users] How much effect of el_ph_sigma and el_ph_nsigma flags on the critical temperature Tc?   Zhibin Gao
• [QE-users] reading and writing of the binary wfc files   Christoph Wolf
  • [QE-users] reading and writing of the binary wfc files   Paolo Giannozzi
  • [QE-users] reading and writing of the binary wfc files   Christoph Wolf
• [QE-users] Installation error With iFort QE v6.4.1 on macOS   Will DeBenedetti
  • [QE-users] Installation error With iFort QE v6.4.1 on macOS   Will DeBenedetti
• [QE-users] How to restart band calculation..   문태환
• [QE-users] Software and Tutorials Input for Surface Calculation   Rajesh Raju
  • [QE-users] Software and Tutorials Input for Surface Calculation   dv009200 at fh-muenster.de
  • [QE-users] Software and Tutorials Input for Surface Calculation   "김승철"
  • [QE-users] Software and Tutorials Input for Surface Calculation   Oleksandr Motornyi
  • [QE-users] Software and Tutorials Input for Surface Calculation   Sebastian Gsänger
  • [QE-users] Software and Tutorials Input for Surface Calculation   Will DeBenedetti
• [QE-users] Looking for systems that are difficult to converge with SCF   John McFarland
  • [QE-users] Looking for systems that are difficult to converge with SCF   Thomas Brumme
• [QE-users] ENVIRON in QE-6.2.1   Sayan Banerjee
• [QE-users] ENVIRON in QE   Sayan Banerjee
  • [QE-users] ENVIRON in QE   Francesco Nattino
    • [QE-users] ENVIRON in QE   Sayan Banerjee
• [QE-users] convergence issue   David Kostov
  • [QE-users] convergence issue   David Kostov
• [QE-users] electron-phonon calculations error   Bharat Thapa
• [QE-users] Initializing triplet state from OCCUPATIONS = input   Brendan Smith
  • [QE-users] Initializing triplet state from OCCUPATIONS = input   Giuseppe Mattioli
    • [QE-users] Initializing triplet state from OCCUPATIONS = input   Nicola Marzari
      • [QE-users] bands.x publications   Andrey Chibisov
  • [QE-users] Initializing triplet state from OCCUPATIONS = input   Brendan Smith
    • [QE-users] Initializing triplet state from OCCUPATIONS = input   Nicola Marzari
• [QE-users] Wrong niter_max error ! in running hp.x of QE-6.4.1   Soumyadeep
• [QE-users] dexx is negative with QE_6.4.1   Dr. K. C. Bhamu
  • [QE-users] dexx is negative with QE_6.4.1   Dr. K. C. Bhamu
• [QE-users] GIPAW with spin-spin interaction   Christoph Wolf
• [QE-users] SIGSEGV, segmentation fault occurred for ENVIRON patch   Sayan Banerjee
  • [QE-users] SIGSEGV, segmentation fault occurred for ENVIRON patch   Nattino Francesco
• [QE-users] Strange problem with graphene phonons: convergence makes things worse   Christoph Wolf
• [QE-users] Error in running bands.x of QE-6.4.1: Error in routine smallgk (1) Not a group   Soumyadeep
• [QE-users] Unable to calculate correct Point group and Character Table   Ankit Sharma
  • [QE-users] Unable to calculate correct Point group and Character Table   Paolo Giannozzi
• [QE-users] Dear EPW team   洪爱俊
  • [QE-users] Dear EPW team   Christoph Wolf
• [QE-users] Magnetic Field   Anuja Chanana
  • [QE-users] Magnetic Field   Christoph Wolf
    • [QE-users] Magnetic Field   Nicola Marzari
      • [QE-users] Magnetic Field   Christoph Wolf
• [QE-users] Band gaps from SCF vs NSCF calculations   MARIA CATERINA CEVALLOS BRENES
  • [QE-users] Band gaps from SCF vs NSCF calculations   Nicola Marzari
• [QE-users] Which pseudopotentials are supported by Car-Parrinello Molecular Dynamics in QE   Jibiao Li
  • [QE-users] Which pseudopotentials are supported by Car-Parrinello Molecular Dynamics in QE   Marzari Nicola
• [QE-users] issue installing qe-6.4.1 in Mac OS, "/lib/cpp fails sanity check"   Seyed Mohammad Farzaneh

Last message date: Fri Aug 30 19:33:49 CEST 2019
Archived on: Fri Aug 30 19:35:07 CEST 2019

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