2011 Archives by subject

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Starting: Wed Jan 5 13:05:42 CET 2011
Ending: Mon Dec 5 23:05:34 CET 2011
Messages: 148

• [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] A question   Robyn.Shi at csiro.au
• [DFTB-Plus-User] A question   Bálint Aradi
• [DFTB-Plus-User] about DFTB3 on DFTB+ Ver.1.2   Bálint Aradi
• [DFTB-Plus-User] about DFTB3 on DFTB+ Ver.1.2   Bálint Aradi
• [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] Aluminium in Waveplot   Mario Wolter
• [DFTB-Plus-User] Aluminium in Waveplot   Bálint Aradi
• [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] atomic polarizabilities   Paulo Cesar Piquini
• [DFTB-Plus-User] Band structure and DOS calculation of solid states   Benjamin Woiczikowski
• [DFTB-Plus-User] Band structure and DOS calculation of solid states   Bálint Aradi
• [DFTB-Plus-User] Cl parametrization   Andrei Buin
• [DFTB-Plus-User] Cl parametrization   Bálint Aradi
• [DFTB-Plus-User] Code to generate new SK files   Goldman, Nir
• [DFTB-Plus-User] compile DFTB+ for AMD opteron processors   chy5603293
• [DFTB-Plus-User] compile DFTB+ for AMD opteron processors   Bálint Aradi
• [DFTB-Plus-User] deprotonation energy of HNO3   Debasis Sengupta
• [DFTB-Plus-User] dftb total energy   Ji Zhao
• [DFTB-Plus-User] dftb total energy   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 38, Issue 6   Ezgi Erdogan
• [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] 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] Dipole moment   Nénon Sébastien
• [DFTB-Plus-User] Dipole moment   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] DOS plot for NANOWIRE   Supriya Saha
• [DFTB-Plus-User] DOS plot for NANOWIRE   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] ERR. NR.: 41 Array allocation and kpoints   Nénon Sébastien
• [DFTB-Plus-User] Error with SiO2 high pressure simulations   Goldman, Nir
• [DFTB-Plus-User] Error with SiO2 high pressure simulations   Bálint Aradi
• [DFTB-Plus-User] Failed geometry optimisation for 5 Au atom cluster   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   Benjamin Hourahine
• [DFTB-Plus-User] Failed geometry optimisation for Au atom cluster   Bálint Aradi
• [DFTB-Plus-User] Failed geometry optimisation for Au atom cluster   Ben Hourahine
• [DFTB-Plus-User] Failed geometry optimisation for Au atom cluster   Tiem Leong Yoon
• [DFTB-Plus-User] Failure on MD run   bigcontinent
• [DFTB-Plus-User] Failure on MD run   Ben Hourahine
• [DFTB-Plus-User] Fe/H/C system   Debasis Sengupta
• [DFTB-Plus-User] Fe/H/C system   Bálint 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] Fermi energy for surface   Vladimir Yushkevich
• [DFTB-Plus-User] Fermi energy for surface   Bálint Aradi
• [DFTB-Plus-User] Fermi energy for surface   Vladimir Yushkevich
• [DFTB-Plus-User] Fermi energy for surface   Bálint Aradi
• [DFTB-Plus-User] Free energy at 1500K   Debasis Koley
• [DFTB-Plus-User] Fwd: Re: How to get entropy   Bálint Aradi
• [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] got warning   Mohammad Goodarzi
• [DFTB-Plus-User] got warning   Bálint Aradi
• [DFTB-Plus-User] Have you received this post, Installing DFTB+   Mogus Mochena
• [DFTB-Plus-User] Have you received this post, Installing DFTB+   Jacek Jakowski
• [DFTB-Plus-User] Hello   sashabiz at gmail.com
• [DFTB-Plus-User] how are you?   sashabiz at gmail.com
• [DFTB-Plus-User] how are you?   sashabiz at gmail.com
• [DFTB-Plus-User] if the input is ok?   Mohammad Goodarzi
• [DFTB-Plus-User] Inconsistent behaviour of dftb+ on different machines   Matteo Tiberti
• [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] Inconsistent behaviour of dftb+ on different machines   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] Installing DFTB+   Mogus Mochena
• [DFTB-Plus-User] Installing DFTB+   Bálint Aradi
• [DFTB-Plus-User] Ionic Liquid with DFTB   Debasis Sengupta
• [DFTB-Plus-User] Lattice optimization   Magali Benoit
• [DFTB-Plus-User] Lattice optimization   Ben Hourahine
• [DFTB-Plus-User] Lattice optimization   Magali Benoit
• [DFTB-Plus-User] mode problem   xhzha at mail.ustc.edu.cn
• [DFTB-Plus-User] mode problem   Bálint Aradi
• [DFTB-Plus-User] Na parameter file   Goldman, Nir
• [DFTB-Plus-User] Na parameter file   Bálint Aradi
• [DFTB-Plus-User] P-(P,S,F,Cl).skf files   Goldman, Nir
• [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] phonon mode   xhzha at mail.ustc.edu.cn
• [DFTB-Plus-User] phonon mode   =?x-gbk?Q?B=A8=A2lint_Aradi?=
• [DFTB-Plus-User] problem in HOMO-LUMO plot for nanowire   Bálint Aradi
• [DFTB-Plus-User] question about DFPB+ Failure of routine zheqvd   Bálint Aradi
• [DFTB-Plus-User] Question about hessian generation to use in modes   Reinaldo Pis Diez
• [DFTB-Plus-User] Question about hessian generation to use in modes   Bálint Aradi
• [DFTB-Plus-User] Question about hessian generation to use in modes   Reinaldo Pis Diez
• [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] Regarding entropy calculation.   Debasis Koley
• [DFTB-Plus-User] Regarding entropy calculation.   Jacek Jakowski
• [DFTB-Plus-User] Release candidate 1.2   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] S-N bond help   Laxman Pandey
• [DFTB-Plus-User] Simulation stops, glibc related error   Puja Goyal
• [DFTB-Plus-User] Simulation stops, glibc related error   Bálint Aradi
• [DFTB-Plus-User] Simulation stops, glibc related error   Puja Goyal
• [DFTB-Plus-User] Simulation stops, glibc related error   Puja Goyal
• [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] 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] total energy increasing   Zhu Xi
• [DFTB-Plus-User] total energy increasing   Zhu Xi
• [DFTB-Plus-User] total energy increasing   Ben Hourahine
• [DFTB-Plus-User] Total Mermin and Total MD   Zhu Xi
• [DFTB-Plus-User] Total Mermin and Total MD   Bálint Aradi
• [DFTB-Plus-User] Use dftb+ by combing MPI with OpenMP   chy5603293
• [DFTB-Plus-User] Use dftb+ by combing MPI with OpenMP   Bálint Aradi
• [DFTB-Plus-User] userid and password for download any of the Slater-Koster files   suman kalyan sahoo
• [DFTB-Plus-User] vibrational spectra   王翠红
• [DFTB-Plus-User] vibrational spectra   Bálint Aradi
• [DFTB-Plus-User] waveplot   Vladimir Yushkevich
• [DFTB-Plus-User] waveplot   Ben Hourahine
• [DFTB-Plus-User] waveplot   Vladimir Yushkevich
• [DFTB-Plus-User] Waveplot error   Ezgi Erdogan
• [DFTB-Plus-User] Waveplot error   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] waveplot: uncomplete set of orbitals obtained   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] Where could I get the script "band2dat"?   Hiroaki Tokoyama
• [DFTB-Plus-User] Where could I get the script "band2dat"?   Bálint Aradi
• [DFTB-Plus-User] Work function   Vladimir Yushkevich

Last message date: Mon Dec 5 23:05:34 CET 2011
Archived on: Mon Dec 5 23:05:44 CET 2011

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