2019 Archives by date

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Starting: Mon Jan 7 11:12:54 CET 2019
Ending: Mon Dec 30 14:07:40 CET 2019
Messages: 228

• [DFTB-Plus-User] test of installation   Bálint Aradi
• [DFTB-Plus-User] question on Ewald summation in coulomb.F90   Bálint Aradi
• [DFTB-Plus-User] question on Ewald summation in coulomb.F90   Wei Lai
• [DFTB-Plus-User] Hubbard Derivatives and DFTD3   Hargreaves, Laura
• [DFTB-Plus-User] Hubbard Derivatives and DFTD3   Bálint Aradi
• [DFTB-Plus-User] test of installation   전영인
• [DFTB-Plus-User] Printing atomic forces at every MD step   Sarah Allec
• [DFTB-Plus-User] Calculation of IR Intensities.   siddheshwar chopra
• [DFTB-Plus-User] Lattice Optimization in DFTb+   Hargreaves, Laura
• [DFTB-Plus-User] Lattice Optimization in DFTb+   Hargreaves, Laura
• [DFTB-Plus-User] Lattice Optimization in DFTb+   Bálint Aradi
• [DFTB-Plus-User] Optical properties   Sarah Gamal
• [DFTB-Plus-User] Optical properties   Bálint Aradi
• [DFTB-Plus-User] absorption spectrum   Theodoros Leontiou
• [DFTB-Plus-User] absorption spectrum   Bálint Aradi
• [DFTB-Plus-User] absorption spectrum   Theodoros Leontiou
• [DFTB-Plus-User] import error in dp_dos   전영인
• [DFTB-Plus-User] import error in dp_dos   Ben Hourahine
• [DFTB-Plus-User] Error   Sarah Gamal
• [DFTB-Plus-User] import error in dp_dos   전영인
• [DFTB-Plus-User] import error in dp_dos   Bálint Aradi
• [DFTB-Plus-User] Error   Bálint Aradi
• [DFTB-Plus-User] import error in dp_dos   전영인
• [DFTB-Plus-User] import error in dp_dos   Bálint Aradi
• [DFTB-Plus-User] import error in dp_dos   전영인
• [DFTB-Plus-User] issue on PDOS   Ari
• [DFTB-Plus-User] Fw: DFTB+ 18.2 NPT atoms going out of cell   Jorge Laranjeira
• [DFTB-Plus-User] Spin constants and Hubbard Us parameters for iron   José Manuel Vásquez Pérez
• [DFTB-Plus-User] k-points for band structure   전영인
• [DFTB-Plus-User] k-points for band structure   Bálint Aradi
• [DFTB-Plus-User] QM/MM tutorial   MohammadReza Ghaani
• [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3   Kandes, Martin
• [DFTB-Plus-User] cif to gen conversion   전영인
• [DFTB-Plus-User] cif to gen conversion   Gabriele Penazzi
• [DFTB-Plus-User] cif to gen conversion   Ben Hourahine
• [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3   Bálint Aradi
• [DFTB-Plus-User] Surface -dipole correction   Hargreaves, Laura
• [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3   Kandes, Martin
• [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3   Bálint Aradi
• [DFTB-Plus-User] dftb+ 18.2: Support for TD-DFTB / DftD3   Kandes, Martin
• [DFTB-Plus-User] Ewald parameter   Hargreaves, Laura
• [DFTB-Plus-User] slater koster parameters (skf files)   Anshu Gaur
• [DFTB-Plus-User] slater koster parameters (skf files)   Maxime Van den Bossche
• [DFTB-Plus-User] References   Sarah Gamal
• [DFTB-Plus-User] slater koster parameters (skf files)   Bálint Aradi
• [DFTB-Plus-User] References   Bálint Aradi
• [DFTB-Plus-User] hsdparser error End of record   Joshua Brown
• [DFTB-Plus-User] References   Sarah Gamal
• [DFTB-Plus-User] References   Bálint Aradi
• [DFTB-Plus-User] References   Sarah Gamal
• [DFTB-Plus-User] Issues   Sarah Gamal
• [DFTB-Plus-User] Issues   Sarah Gamal
• [DFTB-Plus-User] PDOS sp2 and pz states   Aleksei Emelianov
• [DFTB-Plus-User] Wavelpot (Orbitals)   nkarimov
• [DFTB-Plus-User] Wavelpot (Orbitals)   Aleksei Emelianov
• [DFTB-Plus-User] Wavelpot (Orbitals)   nkarimov
• [DFTB-Plus-User] hsdparser error End of record   Bálint Aradi
• [DFTB-Plus-User] How to use as a library   Michael Lamparski
• [DFTB-Plus-User] How to use as a library   Ben Hourahine
• [DFTB-Plus-User] Troubles with DFTB+ 18.2 MPI (EXIT CODE: 7)   Daniele Selli
• [DFTB-Plus-User] OpenMP Performance   Vahid Danesh
• [DFTB-Plus-User] OpenMP Performance   Ben Hourahine
• [DFTB-Plus-User] help on OpenMP Performance   Vahid Danesh
• [DFTB-Plus-User] Troubles with DFTB+ 18.2 MPI (EXIT CODE: 7)   Bálint Aradi
• [DFTB-Plus-User] Na spin coupling constants   Hargreaves, Laura
• [DFTB-Plus-User] Absolute k-points for KLines   Anshu Gaur
• [DFTB-Plus-User] Absolute k-points for KLines   Anshu Gaur
• [DFTB-Plus-User] Absolute k-points for KLines   Bálint Aradi
• [DFTB-Plus-User] Troubles with DFTB+ 18.2 MPI (EXIT CODE: 7)   Daniele Selli
• [DFTB-Plus-User] buildwire tool   Sarah Gamal
• [DFTB-Plus-User] MD-DFTB jobs get stuck   nkarimov
• [DFTB-Plus-User] MD-DFTB jobs get stuck   Bálint Aradi
• [DFTB-Plus-User] MD-DFTB jobs get stuck   Kandes, Martin
• [DFTB-Plus-User] Charge density with DFTB+   Daniele Selli
• [DFTB-Plus-User] Charge density with DFTB+   Bálint Aradi
• [DFTB-Plus-User] MD-DFTB jobs get stuck   Bálint Aradi
• [DFTB-Plus-User] Charge density with DFTB+   Daniele Selli
• [DFTB-Plus-User] MD-DFTB jobs get stuck   nkarimov
• [DFTB-Plus-User] MD-DFTB jobs get stuck   Kandes, Martin
• [DFTB-Plus-User] MD-DFTB jobs get stuck   Bálint Aradi
• [DFTB-Plus-User] Time limit   Sarah Gamal
• [DFTB-Plus-User] Time limit   Bálint Aradi
• [DFTB-Plus-User] Time limit   Sarah Gamal
• [DFTB-Plus-User] IR spectrum simulation   Daniele Selli
• [DFTB-Plus-User] comparison of HOMO and LUMO energy levels   Hongsheng Liu
• [DFTB-Plus-User] comparison of HOMO and LUMO energy levels   Bálint Aradi
• [DFTB-Plus-User] comparison of HOMO and LUMO energy levels   Hongsheng Liu
• [DFTB-Plus-User] About DFTB+ Band Structure Calculation Output File   Zhu, Junmian
• [DFTB-Plus-User] About DFTB+ Band Structure Calculation Output File   Bálint Aradi
• [DFTB-Plus-User] problems with transport calculations   Olga Sedelnikova
• [DFTB-Plus-User] R: problems with transport calculations   Alessandro Pecchia
• [DFTB-Plus-User] Fwd: problem with installation   Farzad Molani
• [DFTB-Plus-User] Fwd: problem with installation   RICCARDO ROZZA
• [DFTB-Plus-User] Possible bug in DFTB+ with MPI   David Furman
• [DFTB-Plus-User] problem with installation   Farzad Molani
• [DFTB-Plus-User] Possible bug in DFTB+ with MPI   Ben Hourahine
• [DFTB-Plus-User] problem with installation   Ben Hourahine
• [DFTB-Plus-User] optimization   张海兵
• [DFTB-Plus-User] optimization   Ben Hourahine
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 58, Issue 11   David Furman
• [DFTB-Plus-User] problem with installation   Farzad Molani
• [DFTB-Plus-User] problem with installation   Ben Hourahine
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 58, Issue 11   Ben Hourahine
• [DFTB-Plus-User] problem with installation   Farzad Molani
• [DFTB-Plus-User] problem with installation   Ben Hourahine
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 58, Issue 16   David Furman
• [DFTB-Plus-User] DFTB+ 19.1 released   Bálint Aradi
• [DFTB-Plus-User] Problems with DFTB Stable version 19.1   Zhu, Junmian
• [DFTB-Plus-User] Problems with DFTB Stable version 19.1   Ben Hourahine
• [DFTB-Plus-User] Problems with DFTB Stable version 19.1   Zhu, Junmian
• [DFTB-Plus-User] Calculation time   Sarah Gamal
• [DFTB-Plus-User] DFTB+ 19.1 installation   Anshu Gaur
• [DFTB-Plus-User] about tools in compiled executables   juhasz.g.aa
• [DFTB-Plus-User] DFTB+ 19.1 installation   Bálint Aradi
• [DFTB-Plus-User] about tools in compiled executables   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 19.1 installation   Ben Hourahine
• [DFTB-Plus-User] How to run a organic radical cation   Francisco Adasme
• [DFTB-Plus-User] DFTB+ installation   Bernard Ramos
• [DFTB-Plus-User] DFTB+ installation   Bálint Aradi
• [DFTB-Plus-User] How to run a organic radical cation   Ben Hourahine
• [DFTB-Plus-User] DFTB+ installation   Bernard Ramos
• [DFTB-Plus-User] DFTB+ installation   Bernard Ramos
• [DFTB-Plus-User] DFTB+ installation   Bálint Aradi
• [DFTB-Plus-User] DFTB+ installation   Ben Hourahine
• [DFTB-Plus-User] DFTB+ installation   Bernard Ramos
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 60, Issue 3 about dftd3 installation   xyuan at stu.xmu.edu.cn
• [DFTB-Plus-User] FW: Wave plot   Chad Junkermeier
• [DFTB-Plus-User] FW: Wave plot   Bálint Aradi
• [DFTB-Plus-User] FW: Wave plot   Chad Junkermeier
• [DFTB-Plus-User] FW: Wave plot   Bálint Aradi
• [DFTB-Plus-User] Poisson solver   Leonardo Villegas
• [DFTB-Plus-User] Poisson solver   Bálint Aradi
• [DFTB-Plus-User] How to specify electronic energy in the input?   Lipp, Vladimir
• [DFTB-Plus-User] How to specify electronic energy in the input?   Benjamin Hourahine
• [DFTB-Plus-User] How to specify electronic energy in the input?   Lipp, Vladimir
• [DFTB-Plus-User] How to specify electronic energy in the input?   Benjamin Hourahine
• [DFTB-Plus-User] How to set the pressure at a certain direction?   Yecheng Shao
• [DFTB-Plus-User] NPT simulation-md trj   simin pahlavi
• [DFTB-Plus-User] NPT simulation-md trj   Bálint Aradi
• [DFTB-Plus-User] How to set the pressure at a certain direction?   Bálint Aradi
• [DFTB-Plus-User] Similar files give different results in DFTB-NGEF transportOnly calculations   Amit Gupta
• [DFTB-Plus-User] Similar files give different results in DFTB-NGEF transportOnly calculations   Gabriele Penazzi
• [DFTB-Plus-User] How to set the pressure at a certain direction?   Yecheng Shao
• [DFTB-Plus-User] R: Similar files give different results in DFTB-NGEF transportOnly calculations   Alessandro Pecchia
• [DFTB-Plus-User] Sk Files   Ellen Altunyan
• [DFTB-Plus-User] Format of the Slater-Koster files   Roozbeh Anvari
• [DFTB-Plus-User] Format of the Slater-Koster files   Bálint Aradi
• [DFTB-Plus-User] Sk Files   Bálint Aradi
• [DFTB-Plus-User] Format of the Slater-Koster files   Roozbeh Anvari
• [DFTB-Plus-User] Format of the Slater-Koster files   Bálint Aradi
• [DFTB-Plus-User] NPT simulation-md trj   simin pahlavi
• [DFTB-Plus-User] ARPACK linking problem   Roberto Andrés González León
• [DFTB-Plus-User] ARPACK linking problem   Bálint Aradi
• [DFTB-Plus-User] skifile question   simin pahlavi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 61, Issue 8   Roberto Andrés González León
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 61, Issue 8   Bálint Aradi
• [DFTB-Plus-User] Format of the Slater-Koster files   Roozbeh Anvari
• [DFTB-Plus-User] Format of the Slater-Koster files   Bálint Aradi
• [DFTB-Plus-User] Format of the Slater-Koster files   Roozbeh Anvari
• [DFTB-Plus-User] Request for latest windows version of dftb+   siddheshwar chopra
• [DFTB-Plus-User] Request for latest windows version of dftb+   Bálint Aradi
• [DFTB-Plus-User] Request for latest windows version of dftb+   siddheshwar chopra
• [DFTB-Plus-User] Format of the Slater-Koster files   Roozbeh Anvari
• [DFTB-Plus-User] R: Format of the Slater-Koster files   Alessandro Pecchia
• [DFTB-Plus-User] R: Format of the Slater-Koster files   Roozbeh Anvari
• [DFTB-Plus-User] Unable to run dftb+ on Windows 10 (WSL)   siddheshwar chopra
• [DFTB-Plus-User] kpoint sampling for adsorption on graphene   simin pahlavi
• [DFTB-Plus-User] slater-koster files including long-range corrections for S species   (대학원생) 이인성 (화학과)
• [DFTB-Plus-User] slater-koster files including long-range corrections for S species   Bálint Aradi
• [DFTB-Plus-User] A question about excited state calculations   Mostafa Tavakoli
• [DFTB-Plus-User] A question about excited state calculations   Bálint Aradi
• [DFTB-Plus-User] A question about excited state calculations   Mostafa Tavakoli
• [DFTB-Plus-User] question about transition weights in EXC.DAT files   Mostafa Tavakoli
• [DFTB-Plus-User] Please help me with questions in using own defined skf file   kongerer
• [DFTB-Plus-User] Please help me with questions in using own defined skf file   Bálint Aradi
• [DFTB-Plus-User] TDDFTB excitation window and OS filter   Fahri Alkan
• [DFTB-Plus-User] TDDFTB excitation window and OS filter   Benjamin Hourahine
• [DFTB-Plus-User] question about transition weights in EXC.DAT files   Benjamin Hourahine
• [DFTB-Plus-User] (no subject)   simin pahlavi
• [DFTB-Plus-User] spin polarization calculation   simin pahlavi
• [DFTB-Plus-User] spin polarized calculation   simin pahlavi
• [DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.   Anshu Gaur
• [DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.   Bálint Aradi
• [DFTB-Plus-User] Phonon dispersion using single k-point hessian calculations.   Benjamin Hourahine
• [DFTB-Plus-User] R: Phonon dispersion using single k-point hessian calculations.   Alessandro Pecchia
• [DFTB-Plus-User] Waveplot   Magdalena Kaźmierczak
• [DFTB-Plus-User] Waveplot   Mat Toliday
• [DFTB-Plus-User] iterated process of MD jobs   전영인
• [DFTB-Plus-User] iterated process of MD jobs   Bálint Aradi
• [DFTB-Plus-User] Calculating DOS   Sarah Gamal
• [DFTB-Plus-User] iterated process of MD jobs   전영인
• [DFTB-Plus-User] iterated process of MD jobs   Bálint Aradi
• [DFTB-Plus-User] Calculating DOS   Bálint Aradi
• [DFTB-Plus-User] iterated process of MD jobs   전영인
• [DFTB-Plus-User] DOS, normalization?   Magdalena Kaźmierczak
• [DFTB-Plus-User] request information   Amar Ansi
• [DFTB-Plus-User] DOS, normalization?   Bálint Aradi
• [DFTB-Plus-User] OpenMP with DFTB+   Alessandro LANDI
• [DFTB-Plus-User] request information   Bálint Aradi
• [DFTB-Plus-User] OpenMP with DFTB+   Bálint Aradi
• [DFTB-Plus-User] OpenMP with DFTB+   Alessandro LANDI
• [DFTB-Plus-User] stress tensor and dipole moment   전영인
• [DFTB-Plus-User] stress tensor and dipole moment   Bálint Aradi
• [DFTB-Plus-User] iterated process of MD jobs   Bálint Aradi
• [DFTB-Plus-User] Parallel OpenMP with the DFTB+ API   David Furman
• [DFTB-Plus-User] Parallel OpenMP with the DFTB+ API   Bálint Aradi
• [DFTB-Plus-User] a question about slokos   Mostafa Tavakoli
• [DFTB-Plus-User] a question about slokos   Bálint Aradi
• [DFTB-Plus-User] request information   Amar Ansi
• [DFTB-Plus-User] Fwd: Parallel OpenMP with the DFTB+ API   David Furman
• [DFTB-Plus-User] Fwd: Parallel OpenMP with the DFTB+ API   Bálint Aradi
• [DFTB-Plus-User] request information   Bálint Aradi
• [DFTB-Plus-User] Spin polarization and other   Martin Richter
• [DFTB-Plus-User] Spin polarization and other   Mat Toliday
• [DFTB-Plus-User] The anharmonic description using DFTB   전영인
• [DFTB-Plus-User] The anharmonic description using DFTB   Bálint Aradi
• [DFTB-Plus-User] Spin polarization and other   Martin Richter
• [DFTB-Plus-User] Requesting additional accessor functions in the DFTB+ api (or libdftb+)   Nitant Gupta
• [DFTB-Plus-User] (no subject)   赵兴举
• [DFTB-Plus-User] (no subject)   Mat Toliday
• [DFTB-Plus-User] Requesting additional accessor functions in the DFTB+ api (or libdftb+)   Bálint Aradi
• [DFTB-Plus-User] Requesting additional accessor functions in the DFTB+ api (or libdftb+)   Nitant Gupta
• [DFTB-Plus-User] Problem with geometry convergence   Alessandro LANDI
• [DFTB-Plus-User] Problem with geometry convergence   Bálint Aradi
• [DFTB-Plus-User] Problem with geometry convergence   Alessandro LANDI
• [DFTB-Plus-User] total energies for isolated B , C and N   khalfoun hafid
• [DFTB-Plus-User] Problem with geometry convergence   Benjamin Hourahine
• [DFTB-Plus-User] total energies for isolated B , C and N   Benjamin Hourahine

Last message date: Mon Dec 30 14:07:40 CET 2019
Archived on: Mon Dec 30 14:07:53 CET 2019

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