2015 Archives by thread
Starting: Sun Jan 11 20:15:58 CET 2015
Ending: Tue Dec 29 12:07:30 CET 2015
Messages: 263
- [DFTB-Plus-User] Sk parameters for Si/Ge
Kenneth Kgatwane
- [DFTB-Plus-User] about the pointer "orb" in module initprogram
William Chua
- [DFTB-Plus-User] (no subject)
veerpal kaur dhiman
- [DFTB-Plus-User] Bugfix DFTB+ MPI-NEGF prerelease
Gabriele Penazzi
- [DFTB-Plus-User] wavefunction coefficients for wfc.3ob-2-1
Richie
- [DFTB-Plus-User] MDrestartFrequency
jsxz
- [DFTB-Plus-User] MDRestartFrequency=1 or 10
jsxz
- [DFTB-Plus-User] Different trajectory and Different energies
jsxz
- [DFTB-Plus-User] Three numbers in first line of some SDK files
Michael Wykes
- [DFTB-Plus-User] DFTB for charged system
冯帅
- [DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps
jsxz
- [DFTB-Plus-User] Gold Fermi Energy
Alessandro Pirrotta
- [DFTB-Plus-User] Is a SK parameter file available for Rhodium?
Peter Yen
- [DFTB-Plus-User] Different trajectory and energies for the different run
jsxz
- [DFTB-Plus-User] is it possible to use DFTB+ for TDDFTB calculations
Gao Bin
- [DFTB-Plus-User] Input files
jsxz
- [DFTB-Plus-User] Ag spin constants ?
Luiz Oliveira
- [DFTB-Plus-User] NEGF 12,0 Nanotube
Michael Foster
- [DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file
SRKC Sharma Yamijala
- [DFTB-Plus-User] Electric field strength value
SRKC Sharma Yamijala
- [DFTB-Plus-User] MoS2 parameters
SRKC Sharma Yamijala
- [DFTB-Plus-User] DFTB-NEGF; SCC convergence with bias
Michael Foster
- [DFTB-Plus-User] Fwd: Sk parameters for Si/Ge
Theodoros Leontiou
- [DFTB-Plus-User] Failure in diagonalization routine
Yusupov Maksudbek
- [DFTB-Plus-User] KPointsAndWeights
khadije khalili
- [DFTB-Plus-User] information of basis functions and confinement potential
Gao Bin
- [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM
Alessandro Pirrotta
- [DFTB-Plus-User] Transport calculation does not converge
Alessandro Pirrotta
- [DFTB-Plus-User] How resolve geometry did not converge
Iresh Shamika
- [DFTB-Plus-User] script file
veerpal kaur dhiman
- [DFTB-Plus-User] Cannot calculate transport
Alessandro Pirrotta
- [DFTB-Plus-User] HOMO-LUMO gap in rectangular quantum dots
SRKC Sharma Yamijala
- [DFTB-Plus-User] Further inquiry on the geometry optimization
Iresh Shamika
- [DFTB-Plus-User] NEGF: IV curve
Michael Foster
- [DFTB-Plus-User] the center of gate
esi zamin
- [DFTB-Plus-User] Help on phosphorus zinc parameters
Per Jr. Greisen
- [DFTB-Plus-User] waveplot questions
Max Ramirez
- [DFTB-Plus-User] Problem in running the modes program
Nwakamma Ahubelem
- [DFTB-Plus-User] Does Barostat really work?
范芫钟
- [DFTB-Plus-User] How to generate s-k files?
李捷
- [DFTB-Plus-User] A MD process including three molecules has failed
张海杰
- [DFTB-Plus-User] Slater-Koster file for Mo and S
gaobo at calypso.cn
- [DFTB-Plus-User] Tes6t
Bálint Aradi
- [DFTB-Plus-User] questions on setting up a dftb calculation of carbon nanotube
John Travers
- [DFTB-Plus-User] Transport calculations issue
Alexander G. Kvashnin
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 11, Issue 3
John Travers
- [DFTB-Plus-User] Problem with new 3ob-3-1 library
PERSSON Martin
- [DFTB-Plus-User] DFTB parameter sets for hydrogenated graphene and fluorinated graphene
JhonY. I.
- [DFTB-Plus-User] Skipping interactions between specific atoms pairs
matias berdakin
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 12, Issue 2
matias berdakin
- [DFTB-Plus-User] Problem to MD run with Supercell of CuSi system with 1372 atoms
Faruq, Muhammad
- [DFTB-Plus-User] SK_files Missing
NACIR M. TIT
- [DFTB-Plus-User] [DFTB-Announce] New SK set 3ob-3-1
gxaaas
- [DFTB-Plus-User] New SK file poblem I found.
Anurak Udomvej
- [DFTB-Plus-User] waveplot
Jacek Jakowski
- [DFTB-Plus-User] FW: Problem in SCC convergence
Fateme Hooshmand
- [DFTB-Plus-User] band-convergence
Fateme Hooshmand
- [DFTB-Plus-User] external electric field for periodic systems
Visikovskiy Anton
- [DFTB-Plus-User] Bader Charge Analysis
Ozan Dernek
- [DFTB-Plus-User] Wave function coeffs for 3ob-3-1
Bálint Aradi
- [DFTB-Plus-User] bulk silicon bandstructure
bssraju at iitk.ac.in
- [DFTB-Plus-User] Cu spin polarization constants
Sascha Thinius
- [DFTB-Plus-User] How to fit the original SCC-DFTB parameter to the ZBL?
jsxz
- [DFTB-Plus-User] spin constant of Na
Yusupov Maksudbek
- [DFTB-Plus-User] buildwire script
matias berdakin
- [DFTB-Plus-User] Fwd: compiling DFTB+
Rachel Carey
- [DFTB-Plus-User] NEGF_MPI: rare DOS results
matias berdakin
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 15, Issue 1
matias berdakin
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 15, Issue 2
matias berdakin
- [DFTB-Plus-User] DFTB+ on Ubuntu
ZAW Myo Win
- [DFTB-Plus-User] Carbon nanotube in the dftb+ program
George D Kubas
- [DFTB-Plus-User] Specify Spin State
Lin Song
- [DFTB-Plus-User] Cutoff, Exponents, Coefficients for gold to use in waveplot tools
ZAW Myo Win
- [DFTB-Plus-User] CNT Gate Settings
George D Kubas
- [DFTB-Plus-User] SCC is NOT converged, maximal SCC iterations exceeded
Faruq, Muhammad
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 16, Issue 6
Faruq, Muhammad
- [DFTB-Plus-User] Wavefunction coefficients for gold
ZAW Myo Win
- [DFTB-Plus-User] MD output looks the same as all the steps with NPT ensemble
Faruq, Muhammad
- [DFTB-Plus-User] Requesting for Cutoff, Exponents, Coefficients for gold for waveplot
ZAW Myo Win
- [DFTB-Plus-User] forrtl: severe (174): SIGSEGV, segmentation fault occurred
Faruq, Muhammad
Last message date:
Tue Dec 29 12:07:30 CET 2015
Archived on: Tue Dec 29 12:07:47 CET 2015
This archive was generated by
Pipermail 0.09 (Mailman edition).