2012 Archives by author

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Starting: Tue Jan 17 01:38:22 CET 2012
Ending: Fri Dec 28 01:51:54 CET 2012
Messages: 323

• [DFTB-Plus-User] Compiling dftb+ (1.2/1.2.1) with AMD Open64 4.5.1 compiler. Error on SELECT CASE (type(string))   Nick Papior Andersen
• [DFTB-Plus-User] Compiling dftb+ (1.2/1.2.1) with AMD Open64 4.5.1 compiler. Error on SELECT CASE (type(string))   Nick Papior Andersen
• [DFTB-Plus-User] DFTB+ compiling problem   Nick Papior Andersen
• [DFTB-Plus-User] MODES (normal modes tool): probable bug for big enough system   Nick Papior Andersen
• [DFTB-Plus-User] help:an error in PBC calculation   Bálint Aradi
• [DFTB-Plus-User] Cohesive energy of graphene   Bálint Aradi
• [DFTB-Plus-User] Question regarding H data in SK files   Bálint Aradi
• [DFTB-Plus-User] Molecular dynamics   Bálint Aradi
• [DFTB-Plus-User] simulation of a water box with periodic boundary conditions   Bálint Aradi
• [DFTB-Plus-User] about external field   Bálint Aradi
• [DFTB-Plus-User] dftb calculations of magnetic properties   Bálint Aradi
• [DFTB-Plus-User] How to apply QM/MM selectively?   Bálint Aradi
• [DFTB-Plus-User] actinides with DFTB+   Bálint Aradi
• [DFTB-Plus-User] Time dependent DFTB   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compilation error: fifo.f90 file   Bálint Aradi
• [DFTB-Plus-User] problem with spin constants and magnetic properties calculations   Bálint Aradi
• [DFTB-Plus-User] waveplot   Bálint Aradi
• [DFTB-Plus-User] MPI   Bálint Aradi
• [DFTB-Plus-User] problem with spin constants and magnetic properties calculations   Bálint Aradi
• [DFTB-Plus-User] What SK set for modeling CNTs?   Bálint Aradi
• [DFTB-Plus-User] waveplot and k-points   Bálint Aradi
• [DFTB-Plus-User] compile question   Bálint Aradi
• [DFTB-Plus-User] Fitting Potentials   Bálint Aradi
• [DFTB-Plus-User] how to deduce magnetic moments   Bálint Aradi
• [DFTB-Plus-User] treatment of edge dangling bonds   Bálint Aradi
• [DFTB-Plus-User] band structure in eV   Bálint Aradi
• [DFTB-Plus-User] Downloading DFTB+NEGF   Bálint Aradi
• [DFTB-Plus-User] use modes for vibrational frequencies of part of atoms   Bálint Aradi
• [DFTB-Plus-User] Maximal force component   Bálint Aradi
• [DFTB-Plus-User] Compiling dftb+ (1.2/1.2.1) with AMD Open64 4.5.1 compiler. Error on SELECT CASE (type(string))   Bálint Aradi
• [DFTB-Plus-User] PDOS in two components' systems   Bálint Aradi
• [DFTB-Plus-User] Massive parallel calculation   Bálint Aradi
• [DFTB-Plus-User] opinions about atomic cluster input file   Bálint Aradi
• [DFTB-Plus-User] PDOS in two components' systems   Bálint Aradi
• [DFTB-Plus-User] Fermi level in DOS and Band calculation   Bálint Aradi
• [DFTB-Plus-User] Fermi level in DOS and Band calculation   Bálint Aradi
• [DFTB-Plus-User] Electronic temperature   Bálint Aradi
• [DFTB-Plus-User] Parameter files for Ba   Bálint Aradi
• [DFTB-Plus-User] Electronic temperature   Bálint Aradi
• [DFTB-Plus-User] fail to use Nose-Hoove Thermostat   Bálint Aradi
• [DFTB-Plus-User] about cutoff in SK file   Bálint Aradi
• [DFTB-Plus-User] Electric field in periodic calculations   Bálint Aradi
• [DFTB-Plus-User] Spin polarize calculation in DFTB   Bálint Aradi
• [DFTB-Plus-User] MD problems   Bálint Aradi
• [DFTB-Plus-User] could someone tell me how to parametrization for new Slater-Koster sets?   Bálint Aradi
• [DFTB-Plus-User] waveplot - Missing child: Geometry   Bálint Aradi
• [DFTB-Plus-User] waveplot - memory corruption   Bálint Aradi
• [DFTB-Plus-User] waveplot - memory corruption   Bálint Aradi
• [DFTB-Plus-User] on Range separated functionals and TDDFTB in DFTB+   Bálint Aradi
• [DFTB-Plus-User] waveplot - memory corruption   Bálint Aradi
• [DFTB-Plus-User] example input for Multiplicity != 1   Bálint Aradi
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   Bálint Aradi
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   Bálint Aradi
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Bálint Aradi
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Bálint Aradi
• [DFTB-Plus-User] Waveplot   Bálint Aradi
• [DFTB-Plus-User] example input for Multiplicity != 1 and SpinConstants   Bálint Aradi
• [DFTB-Plus-User] parameter,SIGSEGV,MullikenAnalysis   Bálint Aradi
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Bálint Aradi
• [DFTB-Plus-User] DFTB-problem   Bálint Aradi
• [DFTB-Plus-User] MATSCI Wavefunction coefficients   Bálint Aradi
• [DFTB-Plus-User] lattice optimization   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compiling problem   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compiling problem   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compiling problem   Bálint Aradi
• [DFTB-Plus-User] keeping charges on selected atoms constant   Bálint Aradi
• [DFTB-Plus-User] keeping charges on selected atoms constant   Bálint Aradi
• [DFTB-Plus-User] QM/MM implementation with point charges in DFTB+   Bálint Aradi
• [DFTB-Plus-User] How to install dptools   Bálint Aradi
• [DFTB-Plus-User] How to install dptools   Bálint Aradi
• [DFTB-Plus-User] How to determine the Error?   Bálint Aradi
• [DFTB-Plus-User] How to install dptools   Bálint Aradi
• [DFTB-Plus-User] sulphur at waveplot   Bálint Aradi
• [DFTB-Plus-User] Zinc phthalocyanine waveplot   Bálint Aradi
• [DFTB-Plus-User] total dos, projected dos and band spectra   Bálint Aradi
• [DFTB-Plus-User] charge density   Bálint Aradi
• [DFTB-Plus-User] band structure using dftb+   Bálint Aradi
• [DFTB-Plus-User] molecular dynamics by dftb+   Bálint Aradi
• [DFTB-Plus-User] SCC unconvergence problem   Bálint Aradi
• [DFTB-Plus-User] band structure by dftb+   Bálint Aradi
• [DFTB-Plus-User] SCC unconvergence problem   Bálint Aradi
• [DFTB-Plus-User] MD error in dftb+ ( SCC is NOT converged)   Bálint Aradi
• [DFTB-Plus-User] Band structure calculations for pentacene (2x2x2) supercell   Bálint Aradi
• [DFTB-Plus-User] How to install waveplot?   Bálint Aradi
• [DFTB-Plus-User] Band structure calculations for pentacene (2x2x2) supercell   Bálint Aradi
• [DFTB-Plus-User] MODES (normal modes tool): probable bug for big enough system   Bálint Aradi
• [DFTB-Plus-User] Modes visualization   Bálint Aradi
• [DFTB-Plus-User] MD in dftb+ (SCC=Yes/No?)   Bálint Aradi
• [DFTB-Plus-User] How to install waveplot?   Bálint Aradi
• [DFTB-Plus-User] How to get the LUMO and HOMO for carbon nanotube?   Bálint Aradi
• [DFTB-Plus-User] How to install waveplot?   Bálint Aradi
• [DFTB-Plus-User] Dispersion model (SlaterKirkwood)   Bálint Aradi
• [DFTB-Plus-User] Charge transfer integrals   Silvio a Beccara
• [DFTB-Plus-User] QM/MM implementation with point charges in DFTB+   Bhatt, Mahesh
• [DFTB-Plus-User] How to install dptools   Bhatt, Mahesh
• [DFTB-Plus-User] How to install dptools   Bhatt, Mahesh
• [DFTB-Plus-User] How to install dptools   Bhatt, Mahesh
• [DFTB-Plus-User] How to install dptools   Bhatt, Mahesh
• [DFTB-Plus-User] How to install dptools   Bhatt, Mahesh
• [DFTB-Plus-User] How to get dipole moment in detailed output?   Bhatt, Mahesh
• [DFTB-Plus-User] Zinc phthalocyanine waveplot   Bhatt, Mahesh
• [DFTB-Plus-User] total dos, projected dos and band spectra   Bhatt, Mahesh
• [DFTB-Plus-User] SCC unconvergence problem   Bhatt, Mahesh
• [DFTB-Plus-User] SCC unconvergence problem   Bhatt, Mahesh
• [DFTB-Plus-User] Band structure calculations for pentacene (2x2x2) supercell   Bhatt, Mahesh
• [DFTB-Plus-User] Band structure calculations for pentacene (2x2x2) supercell   Bhatt, Mahesh
• [DFTB-Plus-User] Modes visualization   Bhatt, Mahesh
• [DFTB-Plus-User] How to determine the Error?   Zhenyue Chang
• [DFTB-Plus-User] How to determine the Error?   Zhenyue Chang
• [DFTB-Plus-User] Question regarding H data in SK files   Reinaldo Pis Diez
• [DFTB-Plus-User] treatment of edge dangling bonds   Reinaldo Pis Diez
• [DFTB-Plus-User] Electronic temperature   Reinaldo Pis Diez
• [DFTB-Plus-User] Electronic temperature   Reinaldo Pis Diez
• [DFTB-Plus-User] Electronic temperature   Reinaldo Pis Diez
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Reinaldo Pis Diez
• [DFTB-Plus-User] MPI   Vitaly Dozhdikov
• [DFTB-Plus-User] MPI   Vitaly Dozhdikov
• [DFTB-Plus-User] How to apply QM/MM selectively?   Ezgi Erdogan
• [DFTB-Plus-User] compile question   Mani Farjam
• [DFTB-Plus-User] compile question   Mani Farjam
• [DFTB-Plus-User] MATSCI Wavefunction coefficients   Johannes Frenzel
• [DFTB-Plus-User] Fwd: wfc file for Aluminum   Johannes Frenzel
• [DFTB-Plus-User] How to apply QM/MM selectively?   Ran Friedman
• [DFTB-Plus-User] Spinpolarisation for elements in <matsci>, <pbc> sets   Krishna Mohan G.P.
• [DFTB-Plus-User] problem: CO2 on a cluster was bended   Ol Ga
• [DFTB-Plus-User] problem: CO2 on a cluster was bended - Resolved (I hope)   Ol Ga
• [DFTB-Plus-User] Modes visualization   Ol Ga
• [DFTB-Plus-User] MODES (normal modes tool): probable bug for big enough system   Ol Ga
• [DFTB-Plus-User] MODES (normal modes tool): probable bug for big enough system   Ol Ga
• [DFTB-Plus-User] Modes visualization   Ol Ga
• [DFTB-Plus-User] MODES and modes visualization: my respect   Ol Ga
• [DFTB-Plus-User] band structure SCC convergence   R.Perez Garcia
• [DFTB-Plus-User] band structure SCC convergence   R.Perez Garcia
• [DFTB-Plus-User] band structure SCC convergence   R.Perez Garcia
• [DFTB-Plus-User] band structure in eV   R.Perez Garcia
• [DFTB-Plus-User] Downloading DFTB+NEGF   R.Perez Garcia
• [DFTB-Plus-User] PDOS in two components' systems   R.Perez Garcia
• [DFTB-Plus-User] PDOS in two components' systems   R.Perez Garcia
• [DFTB-Plus-User] PDOS in two components' systems   R.Perez Garcia
• [DFTB-Plus-User] Fermi level in DOS and Band calculation   R.Perez Garcia
• [DFTB-Plus-User] Fermi level in DOS and Band calculation   R.Perez Garcia
• [DFTB-Plus-User] Band structure for H chain   R.Perez Garcia
• [DFTB-Plus-User] MD problems   R.Perez Garcia
• [DFTB-Plus-User] waveplot - Missing child: Geometry   R.Perez Garcia
• [DFTB-Plus-User] waveplot - memory corruption   R.Perez Garcia
• [DFTB-Plus-User] waveplot - memory corruption   R.Perez Garcia
• [DFTB-Plus-User] waveplot - memory corruption   R.Perez Garcia
• [DFTB-Plus-User] waveplot - memory corruption   R.Perez Garcia
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   R.Perez Garcia
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   R.Perez Garcia
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   R.Perez Garcia
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   R.Perez Garcia
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   R.Perez Garcia
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   R.Perez Garcia
• [DFTB-Plus-User] Waveplot   R.Perez Garcia
• [DFTB-Plus-User] Fitting Potentials   Goldman, Nir
• [DFTB-Plus-User] about cutoff in SK file   Goldman, Nir
• [DFTB-Plus-User] Ag-Ag potential   Vinay Hegde
• [DFTB-Plus-User] Parameter files for Ba   Vinay Hegde
• [DFTB-Plus-User] How to install dptools   Vinay Hegde
• [DFTB-Plus-User] SCC unconvergence problem   Vinay Hegde
• [DFTB-Plus-User] Lattice optimization + atomic relaxation   Vinay Hegde
• [DFTB-Plus-User] 'Failure in dsygvd routine' error during relaxation   Vinay Hegde
• [DFTB-Plus-User] simulation of a water box with periodic boundary conditions   Ben Hourahine
• [DFTB-Plus-User] Slow Convergence problem   Ben Hourahine
• [DFTB-Plus-User] Fermi level in DOS and Band calculation   Ben Hourahine
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Ben Hourahine
• [DFTB-Plus-User] keeping charges on selected atoms constant   Ben Hourahine
• [DFTB-Plus-User] Nose-Hoover,CouplingStrength   Ben Hourahine
• [DFTB-Plus-User] Nose-Hoover,CouplingStrength   Ben Hourahine
• [DFTB-Plus-User] DFTB+ feature depreciation   Ben Hourahine
• [DFTB-Plus-User] Born Effective charges   Ben Hourahine
• [DFTB-Plus-User] Modes visualization   Ben Hourahine
• [DFTB-Plus-User] MD in dftb+ (SCC=Yes/No?)   Ben Hourahine
• [DFTB-Plus-User] How to get the LUMO and HOMO for carbon nanotube?   Ben Hourahine
• [DFTB-Plus-User] Energy Conservation for MD in dftb+   Ben Hourahine
• [DFTB-Plus-User] help:an error in PBC calculation   Benjamin Hourahine
• [DFTB-Plus-User] simulation of a water box with periodic boundary conditions   Benjamin Hourahine
• [DFTB-Plus-User] Slow Convergence problem   Benjamin Hourahine
• [DFTB-Plus-User] MD problems   Benjamin Hourahine
• [DFTB-Plus-User] Dispersion model (SlaterKirkwood)   Benjamin Hourahine
• [DFTB-Plus-User] Maximal force component   SN Ism
• [DFTB-Plus-User] PDOS in two components' systems   SN Ism
• [DFTB-Plus-User] Massive parallel calculation   SN Ism
• [DFTB-Plus-User] Massive parallel calculation   SN Ism
• [DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.   Jacek Jakowski
• [DFTB-Plus-User] (no subject)   Jacek Jakowski
• [DFTB-Plus-User] DFTB+ compiling problem   Jacek Jakowski
• [DFTB-Plus-User] keeping charges on selected atoms constant   Jacek Jakowski
• [DFTB-Plus-User] Downloading DFTB+NEGF   Chee Jiansheng Jansen
• [DFTB-Plus-User] Downloading DFTB+NEGF   Chee Jiansheng Jansen
• [DFTB-Plus-User] keeping charges on selected atoms constant   Jakub Kaminski
• [DFTB-Plus-User] keeping charges on selected atoms constant   Jakub Kaminski
• [DFTB-Plus-User] QM/MM implementation with point charges in DFTB+   Markus Kaukonen
• [DFTB-Plus-User] Fitting Potentials   Kenneth Kgatwane
• [DFTB-Plus-User] 2 questions regarding transport: heterostructures and scattering   Yasin Khatami
• [DFTB-Plus-User] band structure SCC convergence   Jan M. Knaup
• [DFTB-Plus-User] Slow Convergence problem   Jan M. Knaup
• [DFTB-Plus-User] Slow Convergence problem   Jan M. Knaup
• [DFTB-Plus-User] Slow Convergence problem   Jan M. Knaup
• [DFTB-Plus-User] about cutoff in SK file   Jan M. Knaup
• [DFTB-Plus-User] example input for Multiplicity != 1 and SpinConstants   Jan M. Knaup
• [DFTB-Plus-User] DFTB-problem   Jan M. Knaup
• [DFTB-Plus-User] MD in dftb+   Jan M. Knaup
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] DFTB+ compiling problem   Alexander G. Kvashnin
• [DFTB-Plus-User] could someone tell me how to parametrization for new Slater-Koster sets?   Mingtao Li
• [DFTB-Plus-User] lattice optimization   Mingtao Li
• [DFTB-Plus-User] Gold Slater koster files   ahmed Mahmoud
• [DFTB-Plus-User] diff. bet. dftb+ and gaussian   Marci
• [DFTB-Plus-User] DFTB-problem   Marci
• [DFTB-Plus-User] DFTB+ compilation error: fifo.f90 file   Daniel Massote
• [DFTB-Plus-User] DFTB+ compilation error: fifo.f90 file   Daniel Massote
• [DFTB-Plus-User] DFTB+ compiling problem   Daniel Massote
• [DFTB-Plus-User] Molecular dynamics   Mogus Mochena
• [DFTB-Plus-User] MD problems   Niu, Jianbing
• [DFTB-Plus-User] periodic boundary conditions   Niu, Jianbing
• [DFTB-Plus-User] waveplot - memory corruption   Sébastien Nénon
• [DFTB-Plus-User] waveplot - memory corruption   Sébastien Nénon
• [DFTB-Plus-User] waveplot - memory corruption   Sébastien Nénon
• [DFTB-Plus-User] periodic boundary conditions   Sébastien Nénon
• [DFTB-Plus-User] R: 2 questions regarding transport: heterostructures and scattering   Alessandro Pecchia
• [DFTB-Plus-User] What SK set for modeling CNTs?   Gabriele Penazzi
• [DFTB-Plus-User] band structure SCC convergence   Gabriele Penazzi
• [DFTB-Plus-User] Downloading DFTB+NEGF   Gabriele Penazzi
• [DFTB-Plus-User] Massive parallel calculation   Gabriele Penazzi
• [DFTB-Plus-User] Band structure for H chain   Gabriele Penazzi
• [DFTB-Plus-User] Fragment count and identification code   Gabriele Penazzi
• [DFTB-Plus-User] 2 questions regarding transport: heterostructures and scattering   Gabriele Penazzi
• [DFTB-Plus-User] How to install dptools   Riccardo Petraglia
• [DFTB-Plus-User] How to install dptools   Riccardo Petraglia
• [DFTB-Plus-User] wfc file for Aluminum   Paulo Cesar Piquini
• [DFTB-Plus-User] actinides with DFTB+   Zsolt Rak
• [DFTB-Plus-User] Time dependent DFTB   Hao Ren
• [DFTB-Plus-User] Fragment count and identification code   Debasis Sengupta
• [DFTB-Plus-User] use modes for vibrational frequencies of part of atoms   Hu Shuanglin
• [DFTB-Plus-User] use modes for vibrational frequencies of part of atoms   Hu Shuanglin
• [DFTB-Plus-User] Nose-Hoover,CouplingStrength   Hu Shuanglin
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Anjali Singh
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Anjali Singh
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Anjali Singh
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Anjali Singh
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Anjali Singh
• [DFTB-Plus-User] (no subject)   Anjali Singh
• [DFTB-Plus-User] (no subject)   Anjali Singh
• [DFTB-Plus-User] (no subject)   Anjali Singh
• [DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation   Anjali Singh
• [DFTB-Plus-User] Cohesive energy of graphene   Jiatao Sun
• [DFTB-Plus-User] DFTB-problem   Hakkim Vovusha
• [DFTB-Plus-User] Gold slater koster files including repulsive parameters   Woiczikowski, Paul Benjamin
• [DFTB-Plus-User] What SK set for modeling CNTs?   Woiczikowski, Paul Benjamin
• [DFTB-Plus-User] Ag-Ag potential   Zhu Xi
• [DFTB-Plus-User] Ag-Ag potential   Zhu Xi
• [DFTB-Plus-User] waveplot   Vladimir Yushkevich
• [DFTB-Plus-User] waveplot and k-points   Vladimir Yushkevich
• [DFTB-Plus-User] opinions about atomic cluster input file   Zulkarnain Zulkipli
• [DFTB-Plus-User] help:an error in PBC calculation   bigcontinent
• [DFTB-Plus-User] help:an error in PBC calculation   bigcontinent
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 48, Issue 4   bigcontinent
• [DFTB-Plus-User] Massive parallel calculation   Amanda.Barnard at csiro.au
• [DFTB-Plus-User] treatment of edge dangling bonds   Robyn.Shi at csiro.au
• [DFTB-Plus-User] MATSCI Wavefunction coefficients   david888
• [DFTB-Plus-User] example input for Multiplicity != 1   jhyapguru gurujhyap
• [DFTB-Plus-User] example input for Multiplicity != 1 and SpinConstants   jhyapguru gurujhyap
• [DFTB-Plus-User] diff. bet. dftb+ and gaussian   gxaaas
• [DFTB-Plus-User] about force calculation   gxaaas
• [DFTB-Plus-User] about external field   gxaaas
• [DFTB-Plus-User] about cutoff in SK file   gxaaas
• [DFTB-Plus-User] on Range separated functionals and TDDFTB in DFTB+   gxaaas
• [DFTB-Plus-User] sulphur at waveplot   gxaaas
• [DFTB-Plus-User] Energy Conservation for MD in dftb+   gxaaas
• [DFTB-Plus-User] Energy Conservation for MD in dftb+   gxaaas
• [DFTB-Plus-User] Spin polarize calculation in DFTB   soumyajyoti haldar
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 59, Issue 21   jsxz
• [DFTB-Plus-User] Force and Energy output on each geometry step   bikash sankar kanungo
• [DFTB-Plus-User] Slow Convergence problem   bikash sankar kanungo
• [DFTB-Plus-User] Slow Convergence problem   bikash sankar kanungo
• [DFTB-Plus-User] Slow Convergence problem   bikash sankar kanungo
• [DFTB-Plus-User] Slow Convergence problem   bikash sankar kanungo
• [DFTB-Plus-User] (no subject)   bikash sankar kanungo
• [DFTB-Plus-User] simulation of a water box with periodic boundary conditions   mjyang
• [DFTB-Plus-User] simulation of a water box with periodic boundary conditions   mjyang
• [DFTB-Plus-User] simulation of a water box with periodic boundary conditions   mjyang
• [DFTB-Plus-User] charge density   ali sadeghi
• [DFTB-Plus-User] electronic temperature,timestep   ali sadeghi
• [DFTB-Plus-User] MD in dftb+   ali sadeghi
• [DFTB-Plus-User] Magnetic moment calculation   supriya saha
• [DFTB-Plus-User] Electric field in periodic calculations   sn
• [DFTB-Plus-User] dftb calculations of magnetic properties   malahmer at umbb.dz
• [DFTB-Plus-User] dftb calculations of magnetic properties   malahmer at umbb.dz
• [DFTB-Plus-User] problem with spin constants and magnetic properties calculations   malahmer at umbb.dz
• [DFTB-Plus-User] problem with spin constants and magnetic properties calculations   malahmer at umbb.dz
• [DFTB-Plus-User] problem with spin constants and magnetic properties calculations   malahmer at umbb.dz
• [DFTB-Plus-User] how to deduce magnetic moments   malahmer at umbb.dz
• [DFTB-Plus-User] Nose-Hoover,CouplingStrength   刘雷
• [DFTB-Plus-User] band structure using dftb+   刘雷
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 59, Issue 2   刘雷
• [DFTB-Plus-User] band structure by dftb+   刘雷
• [DFTB-Plus-User] molecular dynamics by dftb+   刘雷
• [DFTB-Plus-User] MD error in dftb+ ( SCC is NOT converged)   刘雷
• [DFTB-Plus-User] MD in dftb+   刘雷
• [DFTB-Plus-User] MD in dftb+ (SCC=Yes/No?)   刘雷
• [DFTB-Plus-User] (no subject)   孟丽娟
• [DFTB-Plus-User] fail to use Nose-Hoove Thermostat   孟丽娟
• [DFTB-Plus-User] parameter,SIGSEGV,MullikenAnalysis   张超
• [DFTB-Plus-User] Fe-C.skf,electronic temperature,timestep   张超
• [DFTB-Plus-User] electronic temperature,timestep   张超
• [DFTB-Plus-User] Dispersion model (SlaterKirkwood)   张超
• [DFTB-Plus-User] How to install waveplot?   张超
• [DFTB-Plus-User] How to install waveplot?   张超
• [DFTB-Plus-User] How to get the LUMO and HOMO for carbon nanotube?   张超
• [DFTB-Plus-User] How to install waveplot?   张超
• [DFTB-Plus-User] Dispersion model (SlaterKirkwood)   张超
• [DFTB-Plus-User] Reply the existing topics   张超
• [DFTB-Plus-User] LUMO   张超
• [DFTB-Plus-User] Dispersion   张超
• [DFTB-Plus-User] Fermi Filling   张超

Last message date: Fri Dec 28 01:51:54 CET 2012
Archived on: Fri Jul 19 10:37:03 CEST 2024

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