2010 Archives by thread
Starting: Wed Jan 6 10:11:25 CET 2010
Ending: Tue Dec 28 15:10:04 CET 2010
Messages: 212
- [DFTB-Plus-User] Cannot Compile dftb-plus!
Bálint Aradi
- [DFTB-Plus-User] simulation of infrared spectrum
Duo SONG
- [DFTB-Plus-User] Info regarding setting up MD calculations!
prakash jha
- [DFTB-Plus-User] Test doesn't work well.
ToshikiMima
- [DFTB-Plus-User] email for posting
ambrosek
- [DFTB-Plus-User] Regarding DFTB+ in parallel
Hegoi Manzano
- [DFTB-Plus-User] questions about DFTB+
Bálint Aradi
- [DFTB-Plus-User] Compilation error
Jiatao Sun
- [DFTB-Plus-User] Rotational DOF in gas phase MD
Manuel Dömer
- [DFTB-Plus-User] skf file for S-F
Anne-Marie Kelterer
- [DFTB-Plus-User] Vibrational Spectrum question
David L. Azevedo
- [DFTB-Plus-User] about compiling the dftb+,thanks!
Postnikov Andrei
- [DFTB-Plus-User] about geom.out.xyz
Duo SONG
- [DFTB-Plus-User] How to obtain excited-states DOS
David L. Azevedo
- [DFTB-Plus-User] Pressure (stress tensor)
Markus Kaukonen
- [DFTB-Plus-User] Fixed Charge Question
Mandelle Danser
- [DFTB-Plus-User] Convergence issues?
Dave Schall
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 27, Issue 7
Dave Schall
- [DFTB-Plus-User] How should I output GRADIENT, DIPOLE and so on...?
s043035 at center.wakayama-u.ac.jp
- [DFTB-Plus-User] DFTB+ stalled when outputing "Geometry converged"
xuB.O.A
- [DFTB-Plus-User] new release
Hegoi Manzano
- [DFTB-Plus-User] Convergence issues.
Dave Schall
- [DFTB-Plus-User] Unable to obtain the Slater-Koster files
thong leng lim
- [DFTB-Plus-User] Time Dependent DFTB
ambrosek
- [DFTB-Plus-User] TD DFTB+
ambrosek
- [DFTB-Plus-User] DFTB+ 1.1 release candidate
Bálint Aradi
- [DFTB-Plus-User] Parallel version for Multicore CPU
Tuoc Vu Ngoc
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 8
thong leng lim
- [DFTB-Plus-User] Slater-Koster parameter set for Si/P
Akin Budi
- [DFTB-Plus-User] Possible rounding error in charges.bin
Akin Budi
- [DFTB-Plus-User] Running DFTB+ on Ibm-multicores
Giovanni La Penna
- [DFTB-Plus-User] Utility to represent MD results
Ha, Tran Van
- [DFTB-Plus-User] Running dftb+ 1.1 on Ibm sp6
Giovanni La Penna
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 28, Issue 17
Ezgi Erdogan
- [DFTB-Plus-User] Possible bug, stress tensor and vibrational modes
Hegoi Manzano
- [DFTB-Plus-User] about zwitterionic Amino Acid
B.O.A xu
- [DFTB-Plus-User] MD analysis
Quan Phung Manh
- [DFTB-Plus-User] Partial DOS
Akin Budi
- [DFTB-Plus-User] basis set
Jacek Jakowski
- [DFTB-Plus-User] a problem in version 4
B.O.A xu
- [DFTB-Plus-User] Failure in diagonalisation
Zack Terranova
- [DFTB-Plus-User] need help about convergence of SCC-calculation
Lin Lai
- [DFTB-Plus-User] restarting MD
Hao Sun
- [DFTB-Plus-User] I haven't received letters
zhangying
- [DFTB-Plus-User] Energy problem about H2 and H2O
nlu at mail.ustc.edu.cn
- [DFTB-Plus-User] How should I output Cartesian Gradient (Lattice) with Ver.1.1?
s043035 at center.wakayama-u.ac.jp
- [DFTB-Plus-User] Dispersion and plots
Hegoi Manzano
- [DFTB-Plus-User] compiling problem
Gui Gui
- [DFTB-Plus-User] Visualizing periodic systems
Mandelle Danser
- [DFTB-Plus-User] Help: Compilation error in DFTB+
Debasis Koley
- [DFTB-Plus-User] about compiling the dftb+
suman kalyan sahoo
- [DFTB-Plus-User] initial charge
Zhu Xi
- [DFTB-Plus-User] Applying an electric field with periodic boundaries
Ashwin Ramasubramaniam
- [DFTB-Plus-User] Ask for detail process on "DFTB+ first_calc"
Donghui Guo
- [DFTB-Plus-User] “dftb+: command not found”
ming ma
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 32, Issue 3
Ashwin Ramasubramaniam
- [DFTB-Plus-User] CNT skf file?
Zhu Xi
- [DFTB-Plus-User] electric field in DFTB
manuelel at libero.it
- [DFTB-Plus-User] about param of Phosphate and sulfur
B.O.A xu
- [DFTB-Plus-User] Atom projected DOS
Ashwin Ramasubramaniam
- [DFTB-Plus-User] Fwd: Regarding MD Run.
Bálint Aradi
- [DFTB-Plus-User] basis in waveplot
Vladimir Yushkevich
- [DFTB-Plus-User] Hydrogen deviation term
Zack Terranova
- [DFTB-Plus-User] problems with charged systems
Christian Pomelli
- [DFTB-Plus-User] NPT simulation
Puja Goyal
- [DFTB-Plus-User] Issue with the stress tensor calculation in DFTB+ v.1.1
Goldman, Nir
- [DFTB-Plus-User] Failure to diagnalize subroutine , Non positive definite overlap
Khalil, Rana Muhammad Arif (PG)
- [DFTB-Plus-User] Failure in diagonalization
Christian Pomelli
- [DFTB-Plus-User] fail to compile dftb-plus
Duo SONG
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 34, Issue 10
Zack Terranova
- [DFTB-Plus-User] Bad results in testing binding energy and reaction energy of small molecules
Lin Lai
- [DFTB-Plus-User] Help Bad results in testing binding energy and reaction energy of small molecules with DFTB+
Lin Lai
- [DFTB-Plus-User] .cube file
Vladimir Yushkevich
- [DFTB-Plus-User] SCC calculations of Ni cluster is not converged
chy5603293
- [DFTB-Plus-User] how to get the potential energy from MD output file
Zhu Xi
- [DFTB-Plus-User] zero of energy for two different electric field
lida.ansari
- [DFTB-Plus-User] Waveplot on Mac OS
Jhon W. González
- [DFTB-Plus-User] Accelrys
Benjamin Hourahine
- [DFTB-Plus-User] Accelrys - Please disregard previous mail
Benjamin Hourahine
- [DFTB-Plus-User] Problems with Ni-Ni parameter set
Ashwin Ramasubramaniam
- [DFTB-Plus-User] Vibrational spectra
Andrei Buin
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 36, Issue 1
Ashwin Ramasubramaniam
- [DFTB-Plus-User] Waveplot parameters for sulfur
Benjamin Woiczikowski
- [DFTB-Plus-User] Vibrational spectra saga continued
Andrei Buin
- [DFTB-Plus-User] Vibrational spectra.
Andrei Buin
- [DFTB-Plus-User] problem in HOMO-LUMO plot for nanowire
Supriya Saha
Last message date:
Tue Dec 28 15:10:04 CET 2010
Archived on: Fri Jul 19 10:37:02 CEST 2024
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