2021 Archives by author

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Starting: Sun Jan 3 13:28:21 CET 2021
Ending: Tue Dec 28 04:48:57 CET 2021
Messages: 216

• [DFTB-Plus-User] About OB2 parameters and onsite constants   (대학원생) 이인성 (화학과)
• [DFTB-Plus-User] About repulsive potentials in skf files   (대학원생) 이인성 (화학과)
• [DFTB-Plus-User] [Spam]自动回复: Using xTB Hamiltonian   823607305
• [DFTB-Plus-User] 自动回复: Radicals   823607305
• [DFTB-Plus-User] Atomic Forces at every step and Potential Energy   Oreoluwa Adesina
• [DFTB-Plus-User] Real-time TDDFTB, visualization of induced charge density   Fahri Alkan
• [DFTB-Plus-User] atomic spin constants in spin polarized calculations   Bálint Aradi
• [DFTB-Plus-User] Heat capacity   Bálint Aradi
• [DFTB-Plus-User] Command not found : setupgeom   Bálint Aradi
• [DFTB-Plus-User] issues on waveplot   Bálint Aradi
• [DFTB-Plus-User] can’t catch magnetism   Bálint Aradi
• [DFTB-Plus-User] can’t catch magnetism   Bálint Aradi
• [DFTB-Plus-User] R: DOS and Transmission units   Bálint Aradi
• [DFTB-Plus-User] Request for changing 'MovedAtoms'   Bálint Aradi
• [DFTB-Plus-User] About OB2 parameters and onsite constants   Bálint Aradi
• [DFTB-Plus-User] the electronic density output during MD simulation   Bálint Aradi
• [DFTB-Plus-User] spin polarized   Bálint Aradi
• [DFTB-Plus-User] DFTB+U   Bálint Aradi
• [DFTB-Plus-User] anion+cation systems   Bálint Aradi
• [DFTB-Plus-User] Request for changing 'MovedAtoms'   Bálint Aradi
• [DFTB-Plus-User] Meeting today   Bálint Aradi
• [DFTB-Plus-User] Extremely slow MD   Bálint Aradi
• [DFTB-Plus-User] Extremely slow MD   Bálint Aradi
• [DFTB-Plus-User] Printing forces and charges at each time step   Bálint Aradi
• [DFTB-Plus-User] eigvev.out & oversqr.dat   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 21.1 released   Bálint Aradi
• [DFTB-Plus-User] Installation Help   Bálint Aradi
• [DFTB-Plus-User] mixing slater-Koster parameters   Bálint Aradi
• [DFTB-Plus-User] new parameters   Bálint Aradi
• [DFTB-Plus-User] LRC option for triplet states   Bálint Aradi
• [DFTB-Plus-User] dftb+ 21.1 installation with GPU support   Bálint Aradi
• [DFTB-Plus-User] Calcultions with DFTB-D4 - setting parameters   Bálint Aradi
• [DFTB-Plus-User] DFTB xTB-GFN2   Bálint Aradi
• [DFTB-Plus-User] Compiling   Bálint Aradi
• [DFTB-Plus-User] Compiling   Bálint Aradi
• [DFTB-Plus-User] Compiling   Bálint Aradi
• [DFTB-Plus-User] Queries about the SCCTolerance and MaxSCCIterations   Bálint Aradi
• [DFTB-Plus-User] PEXSI solver running issue   Bálint Aradi
• [DFTB-Plus-User] question about localDOS and transmission function in DFTB+   Bálint Aradi
• [DFTB-Plus-User] Energy difference between DFTB3 or SCC-DFTB with HF or CCSD(T)   Bálint Aradi
• [DFTB-Plus-User] Gamma centered k-sampling   Bálint Aradi
• [DFTB-Plus-User] Executable for phonon calculations   Bálint Aradi
• [DFTB-Plus-User] Using xTB Hamiltonian   Bálint Aradi
• [DFTB-Plus-User] Wrong input file   Bálint Aradi
• [DFTB-Plus-User] Radicals   Bálint Aradi
• [DFTB-Plus-User] DFTB+ compilation with ELSI   Bálint Aradi
• [DFTB-Plus-User] Unreasonably large number of steps in simultaneous geometry and cell optimization   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 21.2 released   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 21.2 released   Bálint Aradi
• [DFTB-Plus-User] Real-time TDDFTB, visualization of induced charge density   Franco Bonafé
• [DFTB-Plus-User] Slater Koster Files   Franco Bonafé
• [DFTB-Plus-User] Slater Koster Files   Franco Bonafé
• [DFTB-Plus-User] Energy not conserved using Ehrenfest dynamics   Franco Bonafé
• [DFTB-Plus-User] Using xTB Hamiltonian   CHAUDHURI, SHAY (PGR)
• [DFTB-Plus-User] dftb+ 21.1 installation with GPU support   Cristopher Camacho
• [DFTB-Plus-User] DFTB xTB-GFN2   James A Charles
• [DFTB-Plus-User] DFTB xTB-GFN2   James A Charles
• [DFTB-Plus-User] Appending atomic gross charges during MD run   Lukas Cvitkovich
• [DFTB-Plus-User] writing files during MD run   Lukas Cvitkovich
• [DFTB-Plus-User] Question regarding FirstLayerAtoms in transport calculations   Reinaldo Pis Diez
• [DFTB-Plus-User] About dftbp.cosmo file   Sebastian Ehlert
• [DFTB-Plus-User] DFTB xTB-GFN2   Sebastian Ehlert
• [DFTB-Plus-User] Extremely slow MD   Abdullah Bin Faheem
• [DFTB-Plus-User] Extremely slow MD   Abdullah Bin Faheem
• [DFTB-Plus-User] Extremely slow MD   Abdullah Bin Faheem
• [DFTB-Plus-User] Printing forces and charges at each time step   Abdullah Bin Faheem
• [DFTB-Plus-User] Printing forces and charges at each time step   Abdullah Bin Faheem
• [DFTB-Plus-User] About "WriteTransitionDipole" in Casida   Chencheng Fan
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Chencheng Fan
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Chencheng Fan
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Chencheng Fan
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Chencheng Fan
• [DFTB-Plus-User] "EnergyWindow" settings for "Casida Excited State Calculations"   Chencheng Fan
• [DFTB-Plus-User] "EnergyWindow" settings for "Casida Excited State Calculations"   Chencheng Fan
• [DFTB-Plus-User] GPU accelerated calculations through MAGMA solver   Anshu Gaur
• [DFTB-Plus-User] dftb+ 21.1 installation with GPU support   Anshu Gaur
• [DFTB-Plus-User] Rotational motion and Metadynamics   Simon Ghysbrecht
• [DFTB-Plus-User] Issue concerning WriteDetailedXml   Théo Giverne
• [DFTB-Plus-User] Command not found : setupgeom   Théo Giverne
• [DFTB-Plus-User] Command not found : setupgeom   Théo Giverne
• [DFTB-Plus-User] Command not found : setupgeom   Théo Giverne
• [DFTB-Plus-User] DOS and Transmission units   Théo Giverne
• [DFTB-Plus-User] DOS and Transmission units   Théo Giverne
• [DFTB-Plus-User] DOS and Transmission units   Théo Giverne
• [DFTB-Plus-User] question about localDOS and transmission function in DFTB+   I-Lin HO
• [DFTB-Plus-User] Density difference using Casida   Federico Hernandez
• [DFTB-Plus-User] insufficient virtual memory with LC-DFTB   Federico Hernandez
• [DFTB-Plus-User] anion+cation systems   Ben Hourahine
• [DFTB-Plus-User] projected Density of States with OrbitalResolved option are in cartesian coordinates?   Ben Hourahine
• [DFTB-Plus-User] Help required: Helical boundary condition   Ben Hourahine
• [DFTB-Plus-User] spin polarized calculations   Ben Hourahine
• [DFTB-Plus-User] DFTB+U   Ben Hourahine
• [DFTB-Plus-User] Is it possible for DFTB+ with dpdata   Ben Hourahine
• [DFTB-Plus-User] [Spam]question about TD-DFTB   Ben Hourahine
• [DFTB-Plus-User] eigvev.out & oversqr.dat   Benjamin Hourahine
• [DFTB-Plus-User] Reaction Coordinates for NEB calculations   Benjamin Hourahine
• [DFTB-Plus-User] Superfluous data for Spin Constants: does not work with full set of values.   Benjamin Hourahine
• [DFTB-Plus-User] Band Structure Calculation Under Pressure   Benjamin Hourahine
• [DFTB-Plus-User] Dipole moments for periodic systems   Benjamin Hourahine
• [DFTB-Plus-User] Info: Cosmo with periodic boundary condition   Benjamin Hourahine
• [DFTB-Plus-User] How to Remove Imaginary Frequencies in DFTB+   Benjamin Hourahine
• [DFTB-Plus-User] Dipole moments for periodic systems   Han-Wei Hsiao
• [DFTB-Plus-User] Compiling   Jay Johal
• [DFTB-Plus-User] Compiling   Jay Johal
• [DFTB-Plus-User] Compiling   Jay Johal
• [DFTB-Plus-User] DFTB+ optimisation resume   Jay Johal
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 84, Issue 6   Chad Junkermeier
• [DFTB-Plus-User] MPI calculation in the transport Block   Hafid KHALFOUN
• [DFTB-Plus-User] DFTB+ 21.2 released   Hafid KHALFOUN
• [DFTB-Plus-User] LRC option for triplet states   Anant Khanna
• [DFTB-Plus-User] anion+cation systems   Alexey Kuzmin
• [DFTB-Plus-User] anion+cation systems   Alexey Kuzmin
• [DFTB-Plus-User] skf files   Alexey Kuzmin
• [DFTB-Plus-User] Heat capacity   Alessandro LANDI
• [DFTB-Plus-User] Heat capacity   Alessandro LANDI
• [DFTB-Plus-User] Installation Help   Leamer, Jacob M
• [DFTB-Plus-User] Additional SK files   Kelsey Levine
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Maity, Sayan
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Maity, Sayan
• [DFTB-Plus-User] Unreasonably large number of steps in simultaneous geometry and cell optimization   Alexander Maryewski
• [DFTB-Plus-User] Unreasonably large number of steps in simultaneous geometry and cell optimization   Alexander Maryewski
• [DFTB-Plus-User] Radicals   Nicolás F. Barrera Pavez
• [DFTB-Plus-User] R: DOS and Transmission units   Alessandro Pecchia
• [DFTB-Plus-User] R: R: DOS and Transmission units   Alessandro Pecchia
• [DFTB-Plus-User] R: R: R: DOS and Transmission units   Alessandro Pecchia
• [DFTB-Plus-User] R: Meeting today   Alessandro Pecchia
• [DFTB-Plus-User] Slater Koster Files   Antiopi Politi
• [DFTB-Plus-User] Slater Koster Files   Antiopi Politi
• [DFTB-Plus-User] Slater Koster Files   Antiopi Politi
• [DFTB-Plus-User] About dftbp.cosmo file   Rafael Bicudo Ribeiro
• [DFTB-Plus-User] About dftbp.cosmo file   Rafael Bicudo Ribeiro
• [DFTB-Plus-User] Bond length plot in Ehrenfest dynamics   Cristian Sanchez
• [DFTB-Plus-User] How to allot RAM memory   Cristian Sanchez
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 3   Cristian Sanchez
• [DFTB-Plus-User] Reaction Coordinates for NEB calculations   Luis Sandoval
• [DFTB-Plus-User] Reaction Coordinates for NEB calculations   Luis Sandoval
• [DFTB-Plus-User] Request for changing 'MovedAtoms'   Schwarz Dr., Paul (FTI)
• [DFTB-Plus-User] Request for changing 'MovedAtoms'   Schwarz Dr., Paul (FTI)
• [DFTB-Plus-User] cut I/O from dftbplus_python?   Robin Shannon
• [DFTB-Plus-User] STO coefficients for ob2 SK files   Brendan Smith
• [DFTB-Plus-User] Superfluous data for Spin Constants: does not work with full set of values.   Diego Guedes Sobrinho
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 83, Issue 20   Diego Guedes Sobrinho
• [DFTB-Plus-User] Zeolite geometry optimization with matsci-0-3 - not converged   DFTB Software
• [DFTB-Plus-User] issues on waveplot   Mat Toliday
• [DFTB-Plus-User] R: DOS and Transmission units   Université
• [DFTB-Plus-User] Bond length plot in Ehrenfest dynamics   Raghavendra V
• [DFTB-Plus-User] How to allot RAM memory   Raghavendra V
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 1   Raghavendra V
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 3   Raghavendra V
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 78, Issue 8   Raghavendra V
• [DFTB-Plus-User] new parameters   Dr. Alessandro Venturini
• [DFTB-Plus-User] PEXSI solver running issue   Bruce Wang
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 86, Issue 3   Bruce Wang
• [DFTB-Plus-User] Gamma centered k-sampling   Pei Wang
• [DFTB-Plus-User] Band Structure Calculation Under Pressure   Pei Wang
• [DFTB-Plus-User] DFTB+ mpi running issue   Pei Wang
• [DFTB-Plus-User] Band Structure of 6,6,12-graphyne   Pei Wang
• [DFTB-Plus-User] Energy not conserved using Ehrenfest dynamics   Wanzhen
• [DFTB-Plus-User] Energy not conserved using Ehrenfest dynamics   Wanzhen
• [DFTB-Plus-User] Appending atomic gross charges during MD run   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] The unreasonable results of transition dipole moment between ground state and excited state by DFTB+   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Mixing parameters and ignoring element interaction   Yingying Zhang
• [DFTB-Plus-User] Hole transport in NEGF   agaur
• [DFTB-Plus-User] shell population in detailed.out   agaur
• [DFTB-Plus-User] Is it possible for DFTB+ with dpdata   bob
• [DFTB-Plus-User] eigvev.out & oversqr.dat   dengfenglin
• [DFTB-Plus-User] eigvev.out & oversqr.dat   dengfenglin
• [DFTB-Plus-User] Slater Koster   toufik esssakhri
• [DFTB-Plus-User] spin constant   toufik esssakhri
• [DFTB-Plus-User] Total energy VS Mermin energy   toufik esssakhri
• [DFTB-Plus-User] issues on waveplot   toufik esssakhri
• [DFTB-Plus-User] issues on waveplot   toufik esssakhri
• [DFTB-Plus-User] spin constant + dataset   toufik esssakhri
• [DFTB-Plus-User] can’t catch magnetism   toufik esssakhri
• [DFTB-Plus-User] can’t catch magnetism   toufik esssakhri
• [DFTB-Plus-User] spin constant   toufik esssakhri
• [DFTB-Plus-User] spin constants coupling Ti   toufik esssakhri
• [DFTB-Plus-User] atomic constants   toufik esssakhri
• [DFTB-Plus-User] spin polarized   toufik esssakhri
• [DFTB-Plus-User] DFTB+U   toufik esssakhri
• [DFTB-Plus-User] spin polarized calculations   toufik esssakhri
• [DFTB-Plus-User] spin polarized calculations   toufik esssakhri
• [DFTB-Plus-User] mixing slater-Koster parameters   toufik esssakhri
• [DFTB-Plus-User] DFTB+U   toufik esssakhri
• [DFTB-Plus-User] band structure and DOS   toufik esssakhri
• [DFTB-Plus-User] Executable for phonon calculations   toufik esssakhri
• [DFTB-Plus-User] projected Density of States with OrbitalResolved option are in cartesian coordinates?   anwar hasmy
• [DFTB-Plus-User] projected Density of States with OrbitalResolved option are in cartesian coordinates?   anwar hasmy
• [DFTB-Plus-User] DFTB+ compilation with ELSI   anwar hasmy
• [DFTB-Plus-User] Help required: Helical boundary condition   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] Help required: Helical boundary condition (Ben Hourahine)   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] Help required: Geometry optimisation under PBC // how to consider the resultantpresure?   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] How to interpret Pressure   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] Queries about the SCCTolerance and MaxSCCIterations   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] How to Remove Imaginary Frequencies in DFTB+   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 88, Issue 12   rsaha at icredd.hokudai.ac.jp
• [DFTB-Plus-User] Calcultions with DFTB-D4 - setting parameters   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] ir spectra calculation: tutorails   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] Restart MD simulation   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] Unreasonably large number of steps in simultaneous geometry and cell optimization   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] Info: Cosmo with periodic boundary condition   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] Mulliken charge on Nitrogen atom   moumita majumder
• [DFTB-Plus-User] PBC in excited states   gonzalo diaz miron
• [DFTB-Plus-User] Fwd: PBC in excited states   gonzalo diaz miron
• [DFTB-Plus-User] Energy difference between DFTB3 or SCC-DFTB with HF or CCSD(T)   prasantb
• [DFTB-Plus-User] address   慢慢走
• [DFTB-Plus-User] question about orbital composition analysis   朱瑜
• [DFTB-Plus-User] [Spam]question about TD-DFTB   朱瑜
• [DFTB-Plus-User] eigvev.out & oversqr.dat   邓凤麟
• [DFTB-Plus-User] Multicore use   김한규
• [DFTB-Plus-User] Multicore use   김한규
• [DFTB-Plus-User] (no subject)   김한규
• [DFTB-Plus-User] Wrong input file   김한규
• [DFTB-Plus-User] Initial velocity   김한규
• [DFTB-Plus-User] Heat bath layer   김한규
• [DFTB-Plus-User] the electronic density output during MD simulation   전영인

Last message date: Tue Dec 28 04:48:57 CET 2021
Archived on: Fri Jul 19 10:37:05 CEST 2024

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