2015 Archives by date

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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] about the pointer "orb" in module initprogram   Bálint Aradi
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   Bálint Aradi
• [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   Bálint Aradi
• [DFTB-Plus-User] MDRestartFrequency=1 or 10   jsxz
• [DFTB-Plus-User] MDRestartFrequency=1 or 10   Bálint Aradi
• [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] Three numbers in first line of some SDK files   Bálint Aradi
• [DFTB-Plus-User] DFTB for charged system   Bálint Aradi
• [DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps   Bálint Aradi
• [DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps   Ben Hourahine
• [DFTB-Plus-User] Different trajectory and energies for different MDrestartFrequency and steps   jsxz
• [DFTB-Plus-User] Three numbers in first line of some SDK files   shiratori kazuya
• [DFTB-Plus-User] Gold Fermi Energy   Alessandro Pirrotta
• [DFTB-Plus-User] Gold Fermi Energy   Gabriele Penazzi
• [DFTB-Plus-User] Is a SK parameter file available for Rhodium?   Peter Yen
• [DFTB-Plus-User] Gold Fermi Energy   Alessandro Pirrotta
• [DFTB-Plus-User] Gold Fermi Energy   Gabriele Penazzi
• [DFTB-Plus-User] Gold Fermi Energy   Alessandro Pirrotta
• [DFTB-Plus-User] Different trajectory and energies for the different run   jsxz
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] (no subject)   veerpal kaur dhiman
• [DFTB-Plus-User] As2S3 optimization   Bálint Aradi
• [DFTB-Plus-User] As2S3 optimization   veerpal kaur dhiman
• [DFTB-Plus-User] As2S3 optimization   Bálint Aradi
• [DFTB-Plus-User] As2S3 optimization   veerpal kaur dhiman
• [DFTB-Plus-User] As2S3 optimization   Bálint Aradi
• [DFTB-Plus-User] Different trajectory and energies for the different run   jsxz
• [DFTB-Plus-User] Different trajectory and energies for the different run   Bálint Aradi
• [DFTB-Plus-User] is it possible to use DFTB+ for TDDFTB calculations   Gao Bin
• [DFTB-Plus-User] Different trajectory and energies for the different run   jsxz
• [DFTB-Plus-User] is it possible to use DFTB+ for TDDFTB calculations   Bálint Aradi
• [DFTB-Plus-User] is it possible to use DFTB+ for TDDFTB calculations   khavrel at thermo.chem.msu.ru
• [DFTB-Plus-User] is it possible to use DFTB+ for TDDFTB calculations   Gao Bin
• [DFTB-Plus-User] is it possible to use DFTB+ for TDDFTB calculations   Bálint Aradi
• [DFTB-Plus-User] Input files   jsxz
• [DFTB-Plus-User] As2S3 optimization   veerpal kaur dhiman
• [DFTB-Plus-User] As2S3 optimization   Bálint Aradi
• [DFTB-Plus-User] Ag spin constants ?   Luiz Oliveira
• [DFTB-Plus-User] Ag spin constants ?   Argo
• [DFTB-Plus-User] as2s3 optimization   veerpal kaur dhiman
• [DFTB-Plus-User] NEGF 12,0 Nanotube   Michael Foster
• [DFTB-Plus-User] NEGF 12,0 Nanotube   MF
• [DFTB-Plus-User] NEGF 12,0 Nanotube   Gabriele Penazzi
• [DFTB-Plus-User] NEGF 12,0 Nanotube   Gabriele Penazzi
• [DFTB-Plus-User] NEGF 12,0 Nanotube   Michael Foster
• [DFTB-Plus-User] NEGF 12,0 Nanotube   Gabriele Penazzi
• [DFTB-Plus-User] NEGF 12,0 Nanotube   MF
• [DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file   SRKC Sharma Yamijala
• [DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file   Nick Papior Andersen
• [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] Electric field strength value   HAJNAL Zoltán
• [DFTB-Plus-User] Electric field strength value   SRKC Sharma Yamijala
• [DFTB-Plus-User] MoS2 parameters   SRKC Sharma Yamijala
• [DFTB-Plus-User] as2s3 optimization   Bálint Aradi
• [DFTB-Plus-User] MoS2 parameters   SRKC Sharma Yamijala
• [DFTB-Plus-User] Fwd: MoS2 parameters   SRKC Sharma Yamijala
• [DFTB-Plus-User] DFTB-NEGF; SCC convergence with bias   Michael Foster
• [DFTB-Plus-User] DFTB-NEGF; SCC convergence with bias   Gabriele Penazzi
• [DFTB-Plus-User] MoS2 parameters   Bálint Aradi
• [DFTB-Plus-User] MoS2 parameters   SRKC Sharma Yamijala
• [DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file   Bálint Aradi
• [DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file   SRKC Sharma Yamijala
• [DFTB-Plus-User] Fwd: Sk parameters for Si/Ge   Theodoros Leontiou
• [DFTB-Plus-User] Failure in diagonalization routine   Yusupov Maksudbek
• [DFTB-Plus-User] Failure in diagonalization routine   Ben Hourahine
• [DFTB-Plus-User] Failure in diagonalization routine   Bálint Aradi
• [DFTB-Plus-User] Failure in diagonalization routine   Jacek Jakowski
• [DFTB-Plus-User] Failure in diagonalization routine   Jacek Jakowski
• [DFTB-Plus-User] External electric field   SRKC Sharma Yamijala
• [DFTB-Plus-User] KPointsAndWeights   khadije khalili
• [DFTB-Plus-User] KPointsAndWeights   Gabriele Penazzi
• [DFTB-Plus-User] KPointsAndWeights   khadije khalili
• [DFTB-Plus-User] KPointsAndWeights   khadije khalili
• [DFTB-Plus-User] KPointsAndWeights   Gabriele Penazzi
• [DFTB-Plus-User] information of basis functions and confinement potential   Gao Bin
• [DFTB-Plus-User] information of basis functions and confinement potential   张文星
• [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM   Alessandro Pirrotta
• [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM   Argo
• [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM   Gabriele Penazzi
• [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM   Alessandro Pirrotta
• [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM   Gabriele Penazzi
• [DFTB-Plus-User] DFTB+MPI-NEGF on SLURM   Alessandro Pirrotta
• [DFTB-Plus-User] information of basis functions and confinement potential   Gao Bin
• [DFTB-Plus-User] Transport calculation does not converge   Alessandro Pirrotta
• [DFTB-Plus-User] Transport calculation does not converge   Gabriele Penazzi
• [DFTB-Plus-User] information of basis functions and confinement potential   张文星
• [DFTB-Plus-User] Transport calculation does not converge   Alessandro Pirrotta
• [DFTB-Plus-User] information of basis functions and confinement potential   Iresh Shamika
• [DFTB-Plus-User] information of basis functions and confinement potential   Bálint Aradi
• [DFTB-Plus-User] How resolve geometry did not converge   Iresh Shamika
• [DFTB-Plus-User] How resolve geometry did not converge   Bálint Aradi
• [DFTB-Plus-User] How resolve geometry did not converge   Iresh Shamika
• [DFTB-Plus-User] script file   veerpal kaur dhiman
• [DFTB-Plus-User] information of basis functions and confinement potential   Gao Bin
• [DFTB-Plus-User] information of basis functions and confinement potential   Bálint Aradi
• [DFTB-Plus-User] information of basis functions and confinement potential   Gao Bin
• [DFTB-Plus-User] information of basis functions and confinement potential   Bálint Aradi
• [DFTB-Plus-User] How resolve geometry did not converge   Bálint Aradi
• [DFTB-Plus-User] Cannot calculate transport   Alessandro Pirrotta
• [DFTB-Plus-User] HOMO-LUMO gap in rectangular quantum dots   SRKC Sharma Yamijala
• [DFTB-Plus-User] Cannot calculate transport   Argo
• [DFTB-Plus-User] Cannot calculate transport   Gabriele Penazzi
• [DFTB-Plus-User] Cannot calculate transport   Alessandro Pirrotta
• [DFTB-Plus-User] Cannot calculate transport   Gabriele Penazzi
• [DFTB-Plus-User] Cannot calculate transport   Nick Papior Andersen
• [DFTB-Plus-User] information of basis functions and confinement potential   Gao Bin
• [DFTB-Plus-User] Cannot calculate transport   Alessandro Pirrotta
• [DFTB-Plus-User] R: Cannot calculate transport   Alessandro Pecchia
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Bálint Aradi
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] HOMO-LUMO gap in rectangular quantum dots   SRKC Sharma Yamijala
• [DFTB-Plus-User] External electric field   SRKC Sharma Yamijala
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Bálint Aradi
• [DFTB-Plus-User] Fwd: script file   veerpal kaur dhiman
• [DFTB-Plus-User] NEGF: IV curve   Michael Foster
• [DFTB-Plus-User] NEGF: IV curve   Gabriele Penazzi
• [DFTB-Plus-User] NEGF: IV curve   MF
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [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] the center of gate   Gabriele Penazzi
• [DFTB-Plus-User] Problem in running the modes program   Iresh Shamika
• [DFTB-Plus-User] waveplot questions   Max Ramirez
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Bálint Aradi
• [DFTB-Plus-User] waveplot questions   Bálint Aradi
• [DFTB-Plus-User] Problem in running the modes program   Bálint Aradi
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Bálint Aradi
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] Does Barostat really work?   范芫钟
• [DFTB-Plus-User] Does Barostat really work?   Ben Hourahine
• [DFTB-Plus-User] Does Barostat really work?   范芫钟
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Bálint Aradi
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Bálint Aradi
• [DFTB-Plus-User] Further inquiry on the geometry optimization   Iresh Shamika
• [DFTB-Plus-User] How to generate s-k files?   李捷
• [DFTB-Plus-User] How to generate s-k files?   Bálint Aradi
• [DFTB-Plus-User] How to generate s-k files?   MF
• [DFTB-Plus-User] How to generate s-k files?   李捷
• [DFTB-Plus-User] How to generate s-k files?   Bálint Aradi
• [DFTB-Plus-User] How to generate s-k files?   Bálint Aradi
• [DFTB-Plus-User] How to generate s-k files?   李捷
• [DFTB-Plus-User] How to generate s-k files?   Michael Foster
• [DFTB-Plus-User] How to generate s-k files?   Gabriele Penazzi
• [DFTB-Plus-User] How to generate s-k files?   Bálint Aradi
• [DFTB-Plus-User] How to generate s-k files?   李捷
• [DFTB-Plus-User] How to generate s-k files?   李捷
• [DFTB-Plus-User] How to generate s-k files?   MF
• [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] A MD process including three molecules has failed   Ben Hourahine
• [DFTB-Plus-User] A MD process including three molecules has failed   张海杰
• [DFTB-Plus-User] A MD process including three molecules has failed   张海杰
• [DFTB-Plus-User] A MD process including three molecules has failed   Ben Hourahine
• [DFTB-Plus-User] A MD process including three molecules has failed   Ben Hourahine
• [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] questions on setting up a dftb calculation of carbon nanotube   Bálint Aradi
• [DFTB-Plus-User] questions on setting up a dftb calculation of carbon nanotube   Ben Hourahine
• [DFTB-Plus-User] Transport calculations issue   Alexander G. Kvashnin
• [DFTB-Plus-User] Transport calculations issue   Michael Foster
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 11, Issue 3   John Travers
• [DFTB-Plus-User] Transport calculations issue   Gabriele Penazzi
• [DFTB-Plus-User] Transport calculations issue   Alexander G. Kvashnin
• [DFTB-Plus-User] Transport calculations issue   Alexander G. Kvashnin
• [DFTB-Plus-User] Problem with new 3ob-3-1 library   PERSSON Martin
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 11, Issue 3   Ben Hourahine
• [DFTB-Plus-User] DFTB parameter sets for hydrogenated graphene and fluorinated graphene   JhonY. I.
• [DFTB-Plus-User] DFTB parameter sets for hydrogenated graphene and fluorinated graphene   Gabriele Penazzi
• [DFTB-Plus-User] Skipping interactions between specific atoms pairs   matias berdakin
• [DFTB-Plus-User] Skipping interactions between specific atoms pairs   Gabriele Penazzi
• [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] New SK file poblem I found.   Ben Hourahine
• [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] FW: Problem in SCC convergence   Gabriele Penazzi
• [DFTB-Plus-User] band-convergence   Fateme Hooshmand
• [DFTB-Plus-User] band-convergence   Gabriele Penazzi
• [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] Bader Charge Analysis   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Bader Charge Analysis   Ozan Dernek
• [DFTB-Plus-User] Bader Charge Analysis   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Bader Charge Analysis   Ozan Dernek
• [DFTB-Plus-User] Bader Charge Analysis   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Bader Charge Analysis   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Bader Charge Analysis   Ozan Dernek
• [DFTB-Plus-User] Bader Charge Analysis   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Bader Charge Analysis   Ozan Dernek
• [DFTB-Plus-User] Bader Charge Analysis   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Problem with new 3ob-3-1 library   Bálint Aradi
• [DFTB-Plus-User] external electric field for periodic systems   Bálint Aradi
• [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] How to fit the original SCC-DFTB parameter to the ZBL?   Bálint Aradi
• [DFTB-Plus-User] spin constant of Na   Yusupov Maksudbek
• [DFTB-Plus-User] buildwire script   matias berdakin
• [DFTB-Plus-User] buildwire script   Gabriele Penazzi
• [DFTB-Plus-User] Fwd: compiling DFTB+   Rachel Carey
• [DFTB-Plus-User] NEGF_MPI: rare DOS results   matias berdakin
• [DFTB-Plus-User] NEGF_MPI: rare DOS results   Marton
• [DFTB-Plus-User] NEGF_MPI: rare DOS results   NACIR M. TIT
• [DFTB-Plus-User] NEGF_MPI: rare DOS results   Gabriele Penazzi
• [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-Plus-User Digest, Vol 15, Issue 1   Marton
• [DFTB-Plus-User] SK_files Missing   NACIR M. TIT
• [DFTB-Plus-User] DFTB+ on Ubuntu   ZAW Myo Win
• [DFTB-Plus-User] DFTB+ on Ubuntu   Gabriele Penazzi
• [DFTB-Plus-User] Carbon nanotube in the dftb+ program   George D Kubas
• [DFTB-Plus-User] Carbon nanotube in the dftb+ program   Gabriele Penazzi
• [DFTB-Plus-User] Carbon nanotube in the dftb+ program   George D Kubas
• [DFTB-Plus-User] Carbon nanotube in the dftb+ program   Gabriele Penazzi
• [DFTB-Plus-User] Specify Spin State   Lin Song
• [DFTB-Plus-User] Specify Spin State   Bálint Aradi
• [DFTB-Plus-User] Cutoff, Exponents, Coefficients for gold to use in waveplot tools   ZAW Myo Win
• [DFTB-Plus-User] Cutoff, Exponents, Coefficients for gold to use in waveplot tools   Bálint Aradi
• [DFTB-Plus-User] CNT Gate Settings   George D Kubas
• [DFTB-Plus-User] CNT Gate Settings   Gabriele Penazzi
• [DFTB-Plus-User] CNT Gate Settings   George D Kubas
• [DFTB-Plus-User] CNT Gate Settings   Gabriele Penazzi
• [DFTB-Plus-User] SCC is NOT converged, maximal SCC iterations exceeded   Faruq, Muhammad
• [DFTB-Plus-User] CNT Gate Settings   George D Kubas
• [DFTB-Plus-User] SCC is NOT converged, maximal SCC iterations exceeded   Bálint Aradi
• [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] CNT Gate Settings   Gabriele Penazzi
• [DFTB-Plus-User] CNT Gate Settings   George D Kubas
• [DFTB-Plus-User] MD output looks the same as all the steps with NPT ensemble   Faruq, Muhammad
• [DFTB-Plus-User] MD output looks the same as all the steps with NPT ensemble   Ben Hourahine
• [DFTB-Plus-User] Requesting for Cutoff, Exponents, Coefficients for gold for waveplot   ZAW Myo Win
• [DFTB-Plus-User] MD output looks the same as all the steps with NPT ensemble   Faruq, Muhammad
• [DFTB-Plus-User] MD output looks the same as all the steps with NPT ensemble   Giovanni La Penna
• [DFTB-Plus-User] forrtl: severe (174): SIGSEGV, segmentation fault occurred   Faruq, Muhammad
• [DFTB-Plus-User] forrtl: severe (174): SIGSEGV, segmentation fault occurred   Benjamin Hourahine

Last message date: Tue Dec 29 12:07:30 CET 2015
Archived on: Fri Jul 19 10:37:03 CEST 2024

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