2011 Archives by date
Starting: Wed Jan 5 13:05:42 CET 2011
Ending: Mon Dec 5 23:05:34 CET 2011
Messages: 148
- [DFTB-Plus-User] problem in HOMO-LUMO plot for nanowire
Bálint Aradi
- [DFTB-Plus-User] DOS plot for NANOWIRE
Supriya Saha
- [DFTB-Plus-User] DOS plot for NANOWIRE
Bálint Aradi
- [DFTB-Plus-User] infrared and infrared intensities?
Markus Kaukonen
- [DFTB-Plus-User] infrared and infrared intensities?
Benjamin Hourahine
- [DFTB-Plus-User] infrared and infrared intensities?
Markus Kaukonen
- [DFTB-Plus-User] infrared and infrared intensities?
Benjamin Hourahine
- [DFTB-Plus-User] Simulation stops, glibc related error
Puja Goyal
- [DFTB-Plus-User] Simulation stops, glibc related error
Bálint Aradi
- [DFTB-Plus-User] Dipole moment
Nénon Sébastien
- [DFTB-Plus-User] Simulation stops, glibc related error
Puja Goyal
- [DFTB-Plus-User] Simulation stops, glibc related error
Puja Goyal
- [DFTB-Plus-User] Dipole moment
Bálint Aradi
- [DFTB-Plus-User] dftb total energy
Ji Zhao
- [DFTB-Plus-User] dftb total energy
Bálint Aradi
- [DFTB-Plus-User] Total Mermin and Total MD
Zhu Xi
- [DFTB-Plus-User] Total Mermin and Total MD
Bálint Aradi
- [DFTB-Plus-User] total energy increasing
Zhu Xi
- [DFTB-Plus-User] total energy increasing
Zhu Xi
- [DFTB-Plus-User] total energy increasing
Ben Hourahine
- [DFTB-Plus-User] P-(P,S,F,Cl).skf files
Goldman, Nir
- [DFTB-Plus-User] Question about hessian generation to use in modes
Reinaldo Pis Diez
- [DFTB-Plus-User] Waveplot error
Ezgi Erdogan
- [DFTB-Plus-User] Waveplot error
Bálint Aradi
- [DFTB-Plus-User] ERR. NR.: 41 Array allocation and kpoints
Nénon Sébastien
- [DFTB-Plus-User] ERR. NR.: 41 Array allocation and kpoints
Ben Hourahine
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 38, Issue 6
Ezgi Erdogan
- [DFTB-Plus-User] Band structure and DOS calculation of solid states
Benjamin Woiczikowski
- [DFTB-Plus-User] ERR. NR.: 41 Array allocation and kpoints
Nénon Sébastien
- [DFTB-Plus-User] Band structure and DOS calculation of solid states
Bálint Aradi
- [DFTB-Plus-User] Lattice optimization
Magali Benoit
- [DFTB-Plus-User] Lattice optimization
Ben Hourahine
- [DFTB-Plus-User] Lattice optimization
Magali Benoit
- [DFTB-Plus-User] Aluminium in Waveplot
Mario Wolter
- [DFTB-Plus-User] Aluminium in Waveplot
Bálint Aradi
- [DFTB-Plus-User] Na parameter file
Goldman, Nir
- [DFTB-Plus-User] Fermi energy for surface
Vladimir Yushkevich
- [DFTB-Plus-User] Error with SiO2 high pressure simulations
Goldman, Nir
- [DFTB-Plus-User] Use dftb+ by combing MPI with OpenMP
chy5603293
- [DFTB-Plus-User] Question about hessian generation to use in modes
Bálint Aradi
- [DFTB-Plus-User] Fermi energy for surface
Bálint Aradi
- [DFTB-Plus-User] Error with SiO2 high pressure simulations
Bálint Aradi
- [DFTB-Plus-User] Use dftb+ by combing MPI with OpenMP
Bálint Aradi
- [DFTB-Plus-User] Fermi energy for surface
Vladimir Yushkevich
- [DFTB-Plus-User] Na parameter file
Bálint Aradi
- [DFTB-Plus-User] Question about hessian generation to use in modes
Reinaldo Pis Diez
- [DFTB-Plus-User] Fermi energy for surface
Bálint Aradi
- [DFTB-Plus-User] Work function
Vladimir Yushkevich
- [DFTB-Plus-User] compile DFTB+ for AMD opteron processors
chy5603293
- [DFTB-Plus-User] compile DFTB+ for AMD opteron processors
Bálint Aradi
- [DFTB-Plus-User] question about DFPB+ Failure of routine zheqvd
Bálint Aradi
- [DFTB-Plus-User] Failure on MD run
bigcontinent
- [DFTB-Plus-User] Failure on MD run
Ben Hourahine
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 40, Issue 3
bigcontinent
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 40, Issue 3
Ben Hourahine
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 40, Issue 5
bigcontinent
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 40, Issue 5
Ben Hourahine
- [DFTB-Plus-User] Are NVE and Nose-Hoover essemble available in the current 1.1 version of DFTB+
bigcontinent
- [DFTB-Plus-User] Are NVE and Nose-Hoover essemble available in the current 1.1 version of DFTB+
Ben Hourahine
- [DFTB-Plus-User] question on waveplot to tiorg-0-1
taoohee
- [DFTB-Plus-User] question on waveplot to tiorg-0-1
Bálint Aradi
- [DFTB-Plus-User] Failed geometry optimisation for 5 Au atom cluster
Tiem Leong Yoon
- [DFTB-Plus-User] Failed geometry optimisation for 5 Au atom cluster
Bálint Aradi
- [DFTB-Plus-User] Failed geometry optimisation for 5 Au atom cluster
Benjamin Hourahine
- [DFTB-Plus-User] Fe/H/C system
Debasis Sengupta
- [DFTB-Plus-User] Fe/H/C system
Bálint Aradi
- [DFTB-Plus-User] how are you?
sashabiz at gmail.com
- [DFTB-Plus-User] how are you?
sashabiz at gmail.com
- [DFTB-Plus-User] atomic polarizabilities
Paulo Cesar Piquini
- [DFTB-Plus-User] Failed geometry optimisation for Au atom cluster
Tiem Leong Yoon
- [DFTB-Plus-User] Failed geometry optimisation for Au atom cluster
Ben Hourahine
- [DFTB-Plus-User] Failed geometry optimisation for Au atom cluster
Bálint Aradi
- [DFTB-Plus-User] waveplot
Vladimir Yushkevich
- [DFTB-Plus-User] waveplot
Ben Hourahine
- [DFTB-Plus-User] waveplot
Vladimir Yushkevich
- [DFTB-Plus-User] phonon mode
xhzha at mail.ustc.edu.cn
- [DFTB-Plus-User] phonon mode
=?x-gbk?Q?B=A8=A2lint_Aradi?=
- [DFTB-Plus-User] Fermi energy at DFTB+
Robyn.Shi at csiro.au
- [DFTB-Plus-User] Fermi energy at DFTB+
Bálint Aradi
- [DFTB-Plus-User] vibrational spectra
王翠红
- [DFTB-Plus-User] vibrational spectra
Bálint Aradi
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 42, Issue 5
王翠红
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 42, Issue 5
Bálint Aradi
- [DFTB-Plus-User] Hello
sashabiz at gmail.com
- [DFTB-Plus-User] geo_end.xyz problems
xhzha at mail.ustc.edu.cn
- [DFTB-Plus-User] geo_end.xyz problems
=?x-gbk?Q?B=A8=A2lint_Aradi?=
- [DFTB-Plus-User] geo_end.xyz problems
xhzha at mail.ustc.edu.cn
- [DFTB-Plus-User] about the unit for the sk file
Ji Zhao
- [DFTB-Plus-User] about the unit for the sk file
Benjamin Hourahine
- [DFTB-Plus-User] PDOS for DFTB+
Ezgi Erdogan
- [DFTB-Plus-User] PDOS for DFTB+
Bálint Aradi
- [DFTB-Plus-User] PDOS for DFTB+
Nénon Sébastien
- [DFTB-Plus-User] PDOS for DFTB+
Bálint Aradi
- [DFTB-Plus-User] DOS and zero energy
Nénon Sébastien
- [DFTB-Plus-User] DOS and zero energy
Bálint Aradi
- [DFTB-Plus-User] DOS and zero energy
Nénon Sébastien
- [DFTB-Plus-User] DOS PLOT
Supriya Saha
- [DFTB-Plus-User] Code to generate new SK files
Goldman, Nir
- [DFTB-Plus-User] Inconsistent behaviour of dftb+ on different machines
Matteo Tiberti
- [DFTB-Plus-User] Release candidate 1.2
Bálint Aradi
- [DFTB-Plus-User] Inconsistent behaviour of dftb+ on different machines
Bálint Aradi
- [DFTB-Plus-User] Inconsistent behaviour of dftb+ on different machines
Matteo Tiberti
- [DFTB-Plus-User] Inconsistent behaviour of dftb+ on different machines
Bálint Aradi
- [DFTB-Plus-User] a bug in dptools-0.1
Ivan Rostov
- [DFTB-Plus-User] a bug in dptools-0.1
Bálint Aradi
- [DFTB-Plus-User] waveplot: uncomplete set of orbitals obtained
Nénon Sébastien
- [DFTB-Plus-User] waveplot: uncomplete set of orbitals obtained
Bálint Aradi
- [DFTB-Plus-User] Regarding entropy calculation.
Debasis Koley
- [DFTB-Plus-User] Regarding entropy calculation.
Jacek Jakowski
- [DFTB-Plus-User] userid and password for download any of the Slater-Koster files
suman kalyan sahoo
- [DFTB-Plus-User] Free energy at 1500K
Debasis Koley
- [DFTB-Plus-User] Where could I get the script "band2dat"?
Hiroaki Tokoyama
- [DFTB-Plus-User] mode problem
xhzha at mail.ustc.edu.cn
- [DFTB-Plus-User] Where could I get the script "band2dat"?
Bálint Aradi
- [DFTB-Plus-User] mode problem
Bálint Aradi
- [DFTB-Plus-User] Where could I get the script "band2dat"?
Hiroaki Tokoyama
- [DFTB-Plus-User] Where could I get the script "band2dat"?
Bálint Aradi
- [DFTB-Plus-User] Ionic Liquid with DFTB
Debasis Sengupta
- [DFTB-Plus-User] deprotonation energy of HNO3
Debasis Sengupta
- [DFTB-Plus-User] Fwd: Re: How to get entropy
Bálint Aradi
- [DFTB-Plus-User] Request
Mohammad Goodarzi
- [DFTB-Plus-User] Request
Bálint Aradi
- [DFTB-Plus-User] run the DFTB
Mohammad Goodarzi
- [DFTB-Plus-User] run the DFTB
Bálint Aradi
- [DFTB-Plus-User] if the input is ok?
Mohammad Goodarzi
- [DFTB-Plus-User] Installing DFTB+
Mogus Mochena
- [DFTB-Plus-User] Installing DFTB+
Bálint Aradi
- [DFTB-Plus-User] Have you received this post, Installing DFTB+
Mogus Mochena
- [DFTB-Plus-User] got warning
Mohammad Goodarzi
- [DFTB-Plus-User] Have you received this post, Installing DFTB+
Jacek Jakowski
- [DFTB-Plus-User] got warning
Bálint Aradi
- [DFTB-Plus-User] strange about DFTB
Mohammad Goodarzi
- [DFTB-Plus-User] strange about DFTB
Reinaldo Pis Diez
- [DFTB-Plus-User] strange about DFTB
Bálint Aradi
- [DFTB-Plus-User] Cl parametrization
Andrei Buin
- [DFTB-Plus-User] Cl parametrization
Bálint Aradi
- [DFTB-Plus-User] strange problem with the number of atoms
Liu, Tao
- [DFTB-Plus-User] strange problem with the number of atoms
Liu, Tao
- [DFTB-Plus-User] strange problem with the number of atoms
Ben Hourahine
- [DFTB-Plus-User] strange problem with the number of atoms
Bálint Aradi
- [DFTB-Plus-User] strange problem with the number of atoms
Bálint Aradi
- [DFTB-Plus-User] strange problem with the number of atoms
Liu, Tao
- [DFTB-Plus-User] waveplot: uncomplete set of orbitals obtained
Bálint Aradi
- [DFTB-Plus-User] A question
Robyn.Shi at csiro.au
- [DFTB-Plus-User] about DFTB3 on DFTB+ Ver.1.2
Bálint Aradi
- [DFTB-Plus-User] A question
Bálint Aradi
- [DFTB-Plus-User] about DFTB3 on DFTB+ Ver.1.2
Bálint Aradi
- [DFTB-Plus-User] S-N bond help
Laxman Pandey
Last message date:
Mon Dec 5 23:05:34 CET 2011
Archived on: Fri Jul 19 10:37:02 CEST 2024
This archive was generated by
Pipermail 0.09 (Mailman edition).