2019 Archives by thread
Starting: Mon Jan 7 11:12:54 CET 2019
Ending: Mon Dec 30 14:07:40 CET 2019
Messages: 228
- [DFTB-Plus-User] test of installation
Bálint Aradi
- [DFTB-Plus-User] question on Ewald summation in coulomb.F90
Bálint Aradi
- [DFTB-Plus-User] Hubbard Derivatives and DFTD3
Hargreaves, Laura
- [DFTB-Plus-User] Printing atomic forces at every MD step
Sarah Allec
- [DFTB-Plus-User] Calculation of IR Intensities.
siddheshwar chopra
- [DFTB-Plus-User] Lattice Optimization in DFTb+
Hargreaves, Laura
- [DFTB-Plus-User] Optical properties
Sarah Gamal
- [DFTB-Plus-User] absorption spectrum
Theodoros Leontiou
- [DFTB-Plus-User] import error in dp_dos
전영인
- [DFTB-Plus-User] Error
Sarah Gamal
- [DFTB-Plus-User] issue on PDOS
Ari
- [DFTB-Plus-User] Fw: DFTB+ 18.2 NPT atoms going out of cell
Jorge Laranjeira
- [DFTB-Plus-User] Spin constants and Hubbard Us parameters for iron
José Manuel Vásquez Pérez
- [DFTB-Plus-User] k-points for band structure
전영인
- [DFTB-Plus-User] QM/MM tutorial
MohammadReza Ghaani
- [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3
Kandes, Martin
- [DFTB-Plus-User] cif to gen conversion
전영인
- [DFTB-Plus-User] Surface -dipole correction
Hargreaves, Laura
- [DFTB-Plus-User] Ewald parameter
Hargreaves, Laura
- [DFTB-Plus-User] slater koster parameters (skf files)
Anshu Gaur
- [DFTB-Plus-User] References
Sarah Gamal
- [DFTB-Plus-User] hsdparser error End of record
Joshua Brown
- [DFTB-Plus-User] Issues
Sarah Gamal
- [DFTB-Plus-User] PDOS sp2 and pz states
Aleksei Emelianov
- [DFTB-Plus-User] Wavelpot (Orbitals)
nkarimov
- [DFTB-Plus-User] How to use as a library
Michael Lamparski
- [DFTB-Plus-User] Troubles with DFTB+ 18.2 MPI (EXIT CODE: 7)
Daniele Selli
- [DFTB-Plus-User] OpenMP Performance
Vahid Danesh
- [DFTB-Plus-User] help on OpenMP Performance
Vahid Danesh
- [DFTB-Plus-User] Na spin coupling constants
Hargreaves, Laura
- [DFTB-Plus-User] Absolute k-points for KLines
Anshu Gaur
- [DFTB-Plus-User] buildwire tool
Sarah Gamal
- [DFTB-Plus-User] MD-DFTB jobs get stuck
nkarimov
- [DFTB-Plus-User] Charge density with DFTB+
Daniele Selli
- [DFTB-Plus-User] Time limit
Sarah Gamal
- [DFTB-Plus-User] IR spectrum simulation
Daniele Selli
- [DFTB-Plus-User] comparison of HOMO and LUMO energy levels
Hongsheng Liu
- [DFTB-Plus-User] About DFTB+ Band Structure Calculation Output File
Zhu, Junmian
- [DFTB-Plus-User] problems with transport calculations
Olga Sedelnikova
- [DFTB-Plus-User] Fwd: problem with installation
Farzad Molani
- [DFTB-Plus-User] Possible bug in DFTB+ with MPI
David Furman
- [DFTB-Plus-User] optimization
张海兵
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 58, Issue 11
David Furman
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 58, Issue 16
David Furman
- [DFTB-Plus-User] DFTB+ 19.1 released
Bálint Aradi
- [DFTB-Plus-User] Problems with DFTB Stable version 19.1
Zhu, Junmian
- [DFTB-Plus-User] Calculation time
Sarah Gamal
- [DFTB-Plus-User] DFTB+ 19.1 installation
Anshu Gaur
- [DFTB-Plus-User] about tools in compiled executables
juhasz.g.aa
- [DFTB-Plus-User] How to run a organic radical cation
Francisco Adasme
- [DFTB-Plus-User] DFTB+ installation
Bernard Ramos
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 60, Issue 3 about dftd3 installation
xyuan at stu.xmu.edu.cn
- [DFTB-Plus-User] FW: Wave plot
Chad Junkermeier
- [DFTB-Plus-User] Poisson solver
Leonardo Villegas
- [DFTB-Plus-User] How to specify electronic energy in the input?
Lipp, Vladimir
- [DFTB-Plus-User] How to set the pressure at a certain direction?
Yecheng Shao
- [DFTB-Plus-User] NPT simulation-md trj
simin pahlavi
- [DFTB-Plus-User] Similar files give different results in DFTB-NGEF transportOnly calculations
Amit Gupta
- [DFTB-Plus-User] Sk Files
Ellen Altunyan
- [DFTB-Plus-User] Format of the Slater-Koster files
Roozbeh Anvari
- [DFTB-Plus-User] ARPACK linking problem
Roberto Andrés González León
- [DFTB-Plus-User] skifile question
simin pahlavi
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 61, Issue 8
Roberto Andrés González León
- [DFTB-Plus-User] Request for latest windows version of dftb+
siddheshwar chopra
- [DFTB-Plus-User] Unable to run dftb+ on Windows 10 (WSL)
siddheshwar chopra
- [DFTB-Plus-User] kpoint sampling for adsorption on graphene
simin pahlavi
- [DFTB-Plus-User] slater-koster files including long-range corrections for S species
(대학원생) 이인성 (화학과)
- [DFTB-Plus-User] A question about excited state calculations
Mostafa Tavakoli
- [DFTB-Plus-User] question about transition weights in EXC.DAT files
Mostafa Tavakoli
- [DFTB-Plus-User] Please help me with questions in using own defined skf file
kongerer
- [DFTB-Plus-User] TDDFTB excitation window and OS filter
Fahri Alkan
- [DFTB-Plus-User] (no subject)
simin pahlavi
- [DFTB-Plus-User] spin polarization calculation
simin pahlavi
- [DFTB-Plus-User] spin polarized calculation
simin pahlavi
- [DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.
Anshu Gaur
- [DFTB-Plus-User] Waveplot
Magdalena Kaźmierczak
- [DFTB-Plus-User] iterated process of MD jobs
전영인
- [DFTB-Plus-User] Calculating DOS
Sarah Gamal
- [DFTB-Plus-User] DOS, normalization?
Magdalena Kaźmierczak
- [DFTB-Plus-User] request information
Amar Ansi
- [DFTB-Plus-User] OpenMP with DFTB+
Alessandro LANDI
- [DFTB-Plus-User] stress tensor and dipole moment
전영인
- [DFTB-Plus-User] Parallel OpenMP with the DFTB+ API
David Furman
- [DFTB-Plus-User] a question about slokos
Mostafa Tavakoli
- [DFTB-Plus-User] Spin polarization and other
Martin Richter
- [DFTB-Plus-User] The anharmonic description using DFTB
전영인
- [DFTB-Plus-User] Requesting additional accessor functions in the DFTB+ api (or libdftb+)
Nitant Gupta
- [DFTB-Plus-User] Problem with geometry convergence
Alessandro LANDI
- [DFTB-Plus-User] total energies for isolated B , C and N
khalfoun hafid
Last message date:
Mon Dec 30 14:07:40 CET 2019
Archived on: Fri Jul 19 10:37:04 CEST 2024
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