2024 Archives by date
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] SK parameters for Phosphorus for LC-TD-DFTB
Mgcf Departmental
- [DFTB-Plus-User] (no subject)
toufik essakhri
- [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] 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] 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] (no subject)
M.Ghoohestani
- [DFTB-Plus-User] (no subject)
M.Ghoohestani
- [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] 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] Running DFTB+ with XTB (tblite)
Francesca Lønstad Bleken
- [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] latticeOpt_error
Bálint Aradi
- [DFTB-Plus-User] Running DFTB+ with XTB (tblite)
Bálint Aradi
- [DFTB-Plus-User] Mulliken analysis along the trajectory
Lyu, Dongyu
- [DFTB-Plus-User] vg-RTTDDFTB
Bálint Aradi
- [DFTB-Plus-User] Mulliken analysis along the trajectory
Bálint Aradi
- [DFTB-Plus-User] Mulliken analysis along the trajectory
Lyu, Dongyu
- [DFTB-Plus-User] Running DFTB+ with XTB (tblite)
Francesca Lønstad Bleken
- [DFTB-Plus-User] geometry constraints
toufik essakhri
- [DFTB-Plus-User] latticeOpt_error
keshtan
- [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] Waveplot with xTB-GFN1
Alathea Davies
- [DFTB-Plus-User] Old/New Version of Modes Output
Gabriel Phun
- [DFTB-Plus-User] NPT Simulation and Cell volume
Jeongmin Park
- [DFTB-Plus-User] seeking for skf file
键焓
- [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] Increasing the distance between two atoms
Timothy Kennedy
- [DFTB-Plus-User] Error in DFTB Calculations with Periodic Boundry Conditions
Bálint Aradi
- [DFTB-Plus-User] NPT Simulation and Cell volume
Jeongmin Park
- [DFTB-Plus-User] Information about the option "FillingsFromFile"
Filippo Balzaretti
- [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] Information about the option "FillingsFromFile"
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] Band Structure and band_gap calculations
Achyut Subedi
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 117, Issue 3
Thomas Niehaus
- [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] problem compiling the MPI version on Apple Silicon
Peter Klaver
- [DFTB-Plus-User] How to relax geometry at 0 GPa pressure?
Achyut Subedi
- [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon
Bálint Aradi
- [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] How to relax geometry at 0 GPa pressure?
Bálint Aradi
- [DFTB-Plus-User] problem compiling the MPI version on Apple Silicon
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] 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] 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] Monoclinic unit cell ... Cell parameters constrains ...
Michal Husak
- [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] Is the supercell self-adaptive?
Ruggero Gabbrielli
- [DFTB-Plus-User] Is the supercell self-adaptive?
Bálint Aradi
- [DFTB-Plus-User] Overriding Hubbard U parameters in atom-resolved SCC
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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