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Starting: Fri Jan 12 10:55:39 CET 2024
Ending: Tue Dec 24 11:47:57 CET 2024
Messages: 112

[DFTB-Plus-User] The Raman calculation for a periodic structure Mohsen Modarresi
[DFTB-Plus-User] (no subject) Perera, Duwage Charitha
- [DFTB-Plus-User] (no subject) toufik essakhri
- [DFTB-Plus-User] (no subject) M.Ghoohestani
- [DFTB-Plus-User] (no subject) M.Ghoohestani
[DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Mgcf Departmental
- [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Thomas Niehaus
  - [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Mgcf Departmental
    - [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Thomas Niehaus
    - [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Mgcf Departmental
    - [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Thomas Niehaus
    - [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Mgcf Departmental
    - [DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB Thomas Niehaus
[DFTB-Plus-User] Slakos file for C-Se Farlando Diengdoh
[DFTB-Plus-User] Running DFTB+ with XTB (tblite) Francesca Lønstad Bleken
- [DFTB-Plus-User] Running DFTB+ with XTB (tblite) Bálint Aradi
  - [DFTB-Plus-User] Running DFTB+ with XTB (tblite) Francesca Lønstad Bleken
    - [DFTB-Plus-User] Running DFTB+ with XTB (tblite) Bálint Aradi
    - [DFTB-Plus-User] Running DFTB+ with XTB (tblite) Francesca Lønstad Bleken
    - [DFTB-Plus-User] Running DFTB+ with XTB (tblite) Bálint Aradi
    - [DFTB-Plus-User] Running DFTB+ with XTB (tblite) Francesca Lønstad Bleken
[DFTB-Plus-User] NRL tight-binding parameters William Shelton
- [DFTB-Plus-User] NRL tight-binding parameters Bálint Aradi
[DFTB-Plus-User] DFTB+ 24.1 released Bálint Aradi
[DFTB-Plus-User] I can not access to mailing list M.Ghoohestani
[DFTB-Plus-User] SK_mixing keshtan
[DFTB-Plus-User] vg-RTTDDFTB luca.sementa at pi.ipcf.cnr.it
- [DFTB-Plus-User] vg-RTTDDFTB Bálint Aradi
[DFTB-Plus-User] Regarding use of P atom in QM/MM simulations Abhinav Srivastava
[DFTB-Plus-User] SK_parameters keshtan
- [DFTB-Plus-User] SK_parameters Thomas Niehaus
  - [DFTB-Plus-User] SK_parameters keshtan
    - [DFTB-Plus-User] SK_parameters Thomas Niehaus
[DFTB-Plus-User] latticeOpt_error keshtan
- [DFTB-Plus-User] latticeOpt_error Bálint Aradi
  - [DFTB-Plus-User] latticeOpt_error keshtan
[DFTB-Plus-User] Mulliken analysis along the trajectory Lyu, Dongyu
- [DFTB-Plus-User] Mulliken analysis along the trajectory Bálint Aradi
  - [DFTB-Plus-User] Mulliken analysis along the trajectory Lyu, Dongyu
    - [DFTB-Plus-User] Mulliken analysis along the trajectory Bálint Aradi
    - [DFTB-Plus-User] Mulliken analysis along the trajectory Lyu, Dongyu
[DFTB-Plus-User] geometry constraints toufik essakhri
[DFTB-Plus-User] MgO crystal GFN2-xtb does not converge Evgeny Permyakov
[DFTB-Plus-User] Excited state forces Lyu, Dongyu
- [DFTB-Plus-User] Excited state forces Thomas Niehaus
  - [DFTB-Plus-User] Excited state forces Lyu, Dongyu
    - [DFTB-Plus-User] Excited state forces NIEHAUS THOMAS
[DFTB-Plus-User] Error in DFTB Calculations with Periodic Boundry Conditions Amritpal ghumman
- [DFTB-Plus-User] Error in DFTB Calculations with Periodic Boundry Conditions Bálint Aradi
[DFTB-Plus-User] Waveplot with xTB-GFN1 Alathea Davies
[DFTB-Plus-User] Old/New Version of Modes Output Gabriel Phun
- [DFTB-Plus-User] Old/New Version of Modes Output Benjamin Hourahine
  - [DFTB-Plus-User] Old/New Version of Modes Output Gabriel Phun
[DFTB-Plus-User] NPT Simulation and Cell volume Jeongmin Park
- [DFTB-Plus-User] NPT Simulation and Cell volume Jeongmin Park
[DFTB-Plus-User] seeking for skf file 键焓
[DFTB-Plus-User] Increasing the distance between two atoms Timothy Kennedy
[DFTB-Plus-User] Information about the option "FillingsFromFile" Filippo Balzaretti
- [DFTB-Plus-User] Information about the option "FillingsFromFile" Bálint Aradi
[DFTB-Plus-User] Dipole moment for periodic and non periodic systems Ariadni BOZIKI
- [DFTB-Plus-User] Dipole moment for periodic and non periodic systems Bálint Aradi
[DFTB-Plus-User] Query regarding Time dependent TDDFT Gautam Jha
- [DFTB-Plus-User] Query regarding Time dependent TDDFT Benjamin Hourahine
[DFTB-Plus-User] Band_gap calculation in DFTB+ Achyut Subedi
- [DFTB-Plus-User] Band_gap calculation in DFTB+ Thomas Niehaus
[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 117, Issue 3 Achyut Subedi
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 117, Issue 3 Thomas Niehaus
[DFTB-Plus-User] Band Structure and band_gap calculations Achyut Subedi
[DFTB-Plus-User] Continuing_the_second_geometry_optimization_with_the_first_run_results keshtan
- [DFTB-Plus-User] Continuing_the_second_geometry_optimization_with_the_first_run_results Auguste TETENOIRE
  - [DFTB-Plus-User] Continuing_the_second_geometry_optimization_with_the_first_run_results keshtan
[DFTB-Plus-User] MD Thermostat temperature varied Achyut Subedi
[DFTB-Plus-User] Failure in diagonalisation routine DSYGVR Jungyoon Kim
- [DFTB-Plus-User] Failure in diagonalisation routine DSYGVR Bálint Aradi
[DFTB-Plus-User] is the system magnetic? toufik essakhri
[DFTB-Plus-User] error in the lattice vectors while optimization using scc-dftb KHUSHBOO cy21d042
- [DFTB-Plus-User] error in the lattice vectors while optimization using scc-dftb Mohammad Amir Bazrafshan
[DFTB-Plus-User] Bang gap not matching Achyut Subedi
- [DFTB-Plus-User] Bang gap not matching Thomas Niehaus
[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 118, Issue 5 Achyut Subedi
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 118, Issue 5 Bálint Aradi
[DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Achyut Subedi
- [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Bálint Aradi
- [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Achyut Subedi
  - [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Bálint Aradi
- [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Achyut Subedi
  - [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Bálint Aradi
- [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Achyut Subedi
  - [DFTB-Plus-User] Unit confusion in results of DFTB+ calculations Bálint Aradi
[DFTB-Plus-User] problem compiling the MPI version on Apple Silicon Peter Klaver
- [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon Bálint Aradi
  - [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon Peter Klaver
    - [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon Bálint Aradi
[DFTB-Plus-User] How to relax geometry at 0 GPa pressure? Achyut Subedi
- [DFTB-Plus-User] How to relax geometry at 0 GPa pressure? Bálint Aradi
[DFTB-Plus-User] DFTB+ DOS calculation time Achyut Subedi
[DFTB-Plus-User] Optimising Transition State Amritpal ghumman
- [DFTB-Plus-User] Optimising Transition State Bálint Aradi
  - [DFTB-Plus-User] Monoclinic unit cell ... Cell parameters constrains ... Michal Husak
[DFTB-Plus-User] too little or superfluous input for spin-polarised calculation Peter Klaver
- [DFTB-Plus-User] too little or superfluous input for spin-polarised calculation Benjamin Hourahine
[DFTB-Plus-User] Barostating problem ACHYUT SUBEDI
[DFTB-Plus-User] Correct handling of lattice parameters (Monoclinic, Tetragonal) Husak Michal
- [DFTB-Plus-User] Correct handling of lattice parameters (Monoclinic, Tetragonal) Husak Michal
[DFTB-Plus-User] transport calculations Pierre.Cazade
[DFTB-Plus-User] Overriding Hubbard U parameters in atom-resolved SCC Wei Li
- [DFTB-Plus-User] Overriding Hubbard U parameters in atom-resolved SCC Bálint Aradi
[DFTB-Plus-User] Is the supercell self-adaptive? Ruggero Gabbrielli
- [DFTB-Plus-User] Is the supercell self-adaptive? Bálint Aradi
[DFTB-Plus-User] Help required: DFTB+ linear response calculation: Request for X and Y Coefficients for Individual Transitions in Excited States Anant Bhasin
[DFTB-Plus-User] choosing a good number of cores to run on Peter Klaver
[DFTB-Plus-User] Mass-weighted modes Sisodiya Dilawar Singh

Last message date: Tue Dec 24 11:47:57 CET 2024
Archived on: Tue Dec 24 11:48:38 CET 2024

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