2025 Archives by thread

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Starting: Wed Jan 29 02:28:49 CET 2025
Ending: Tue Nov 4 15:25:02 CET 2025
Messages: 77

• [DFTB-Plus-User] Spin-polarized cal. in DFTB+   Channyung Lee
  • [DFTB-Plus-User] Spin-polarized cal. in DFTB+   toufik essakhri
    • [DFTB-Plus-User] Spin-polarized cal. in DFTB+   Benjamin Hourahine
• [DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O   ACHYUT SUBEDI
  • [DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O   toufik essakhri
    • [DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O   ACHYUT SUBEDI
  • [DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O   Benjamin Hourahine
    • [DFTB-Plus-User] Slater Koster Files for Bi-Fe-O and Tb-Sc-O   ACHYUT SUBEDI
• [DFTB-Plus-User] Transport Calculation Issues with Poisson Box and Poisson gate   Pierre.Cazade
  • [DFTB-Plus-User] R: Transport Calculation Issues with Poisson Box and Poisson gate   ALESSANDRO PECCHIA
    • [DFTB-Plus-User] Transport Calculation Issues with Poisson Box and Poisson gate   Pierre.Cazade
• [DFTB-Plus-User] Constraint for bonds   Wagner Müller
• [DFTB-Plus-User] Unable to download coefficients files corresponding to parameter files   arijit maity
• [DFTB-Plus-User] Single point calculation with applied pressure   ACHYUT SUBEDI
• [DFTB-Plus-User] Electronic transport   toufik essakhri
  • [DFTB-Plus-User] Electronic transport   Bálint Aradi
• [DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies   Alison A. Jensen
  • [DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies   Benjamin Hourahine
    • [DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies   Benjamin Hourahine
      • [DFTB-Plus-User] Compiling DFTB+ Request: MD Per-atom-energies   Benjamin Hourahine
• [DFTB-Plus-User] Error in opening file 'struct.gen' + transport calculations   toufik essakhri
  • [DFTB-Plus-User] Error in opening file 'struct.gen' + transport calculations   Benjamin Hourahine
• [DFTB-Plus-User] wfc files for TD-LC-DFTB Hamiltonian   Ljiljana Stojanovic
  • [DFTB-Plus-User] wfc files for TD-LC-DFTB Hamiltonian   Thomas Niehaus
    • [DFTB-Plus-User] wfc files for TD-LC-DFTB Hamiltonian   Ljiljana Stojanovic
• [DFTB-Plus-User] XLbomd   Jacek Jakowski
  • [DFTB-Plus-User] XLbomd   Bálint Aradi
    • [DFTB-Plus-User] XLbomd   Jacek Jakowski
• [DFTB-Plus-User] transmission (conductuvity) very low   toufik essakhri
• [DFTB-Plus-User] work function calculation for a metallic slab   Ravi Kumar
• [DFTB-Plus-User] How to perform frequency calculation   Joshi Vimal
• [DFTB-Plus-User] DFTB phonon modes and dielectric constant tensor   Alejandro Trejo Banos
  • [DFTB-Plus-User] DFTB phonon modes and dielectric constant tensor   Joshi Vimal
    • [DFTB-Plus-User] DFTB phonon modes and dielectric constant tensor   Thomas Niehaus
      • [DFTB-Plus-User] DFTB phonon modes and dielectric constant tensor   Joshi Vimal
• [DFTB-Plus-User] band structure issues   Oscar A. Douglas-Gallardo
  • [DFTB-Plus-User] band structure issues   Oscar A. Douglas-Gallardo
  • [DFTB-Plus-User] Band Structure Issues   Oscar A. Douglas-Gallardo
    • [DFTB-Plus-User] Band Structure Issues   Oscar A. Douglas-Gallardo
    • [DFTB-Plus-User] Band Structure Issues   Bálint Aradi
• [DFTB-Plus-User] How to get frequency from hessian.out   Joshi Vimal
  • [DFTB-Plus-User] How to get frequency from hessian.out   Amritpal ghumman
    • [DFTB-Plus-User] How to get frequency from hessian.out   Joshi Vimal
      • [DFTB-Plus-User] How to get frequency from hessian.out   Amritpal ghumman
• [DFTB-Plus-User] Problem with Driver = Geometry-optimization   Brault Pascal
  • [DFTB-Plus-User] Problem with Driver = Geometry-optimization   Mohammadamir Bazrafshan
• [DFTB-Plus-User] Planar average potential for a slab   Ravi Kumar
• [DFTB-Plus-User] dipole moment for each atoms in DFTB MD   ACHYUT SUBEDI
  • [DFTB-Plus-User] dipole moment for each atoms in DFTB MD   Bálint Aradi
• [DFTB-Plus-User] Electronic Coupling   Alam, Bushra
  • [DFTB-Plus-User] Electronic Coupling   Thomas Niehaus
    • [DFTB-Plus-User] [External] Re: Electronic Coupling   Alam, Bushra
      • [DFTB-Plus-User] [External] Re: Electronic Coupling   Thomas Niehaus
      • [DFTB-Plus-User] [External] Re: Electronic Coupling   Alam, Bushra
• [DFTB-Plus-User] Question on Background Charge Effects in Fixed-Charge Simulations   Zhour, Kazem
  • [DFTB-Plus-User] Question on Background Charge Effects in Fixed-Charge Simulations   Bálint Aradi
• [DFTB-Plus-User] SCC Never converged inn DFTB MD   ACHYUT SUBEDI
  • [DFTB-Plus-User] SCC Never converged inn DFTB MD   Bálint Aradi
• [DFTB-Plus-User] Molecule rotation during thermalisation   Ruggero Gabbrielli
  • [DFTB-Plus-User] Molecule rotation during thermalisation   Bálint Aradi
• [DFTB-Plus-User] شهادة الأبوة في المغرب   jib l3azz
  • [DFTB-Plus-User] شهادة الأبوة في المغرب   jib l3azz
• [DFTB-Plus-User] انضم لحساب Canva Pro مجانًا الآن   jib l3azz
• [DFTB-Plus-User] px, py, pz PDOS for graphene   Peter Klaver
  • [DFTB-Plus-User] px, py, pz PDOS for graphene   Bálint Aradi
    • [DFTB-Plus-User] px, py, pz PDOS for graphene   Peter Klaver
• [DFTB-Plus-User] DFTB+ for cobalt with spins   Vladimir Lipp
• [DFTB-Plus-User] Question on NEB / DFTB+   Cedric Crespos
  • [DFTB-Plus-User] Question on NEB / DFTB+   Reinaldo Pis Diez
    • [DFTB-Plus-User] Question on NEB / DFTB+   Cedric Crespos
• [DFTB-Plus-User] Problem with Barostat   袁湘磊
  • [DFTB-Plus-User] Problem with Barostat   Bálint Aradi
    • [DFTB-Plus-User] Problem with Barostat   袁湘磊
• [DFTB-Plus-User] optimize_molecular_junction_geometry   keshtan
  • [DFTB-Plus-User] optimize_molecular_junction_geometry   Thomas Niehaus
    • [DFTB-Plus-User] optimize_molecular_junction_geometry   keshtan
• [DFTB-Plus-User] I could never get SCC converged for this structure   Achyut Subedi

Last message date: Tue Nov 4 15:25:02 CET 2025
Archived on: Tue Nov 4 15:25:25 CET 2025

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