2020 Archives by thread

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Starting: Wed Jan 1 19:55:05 CET 2020
Ending: Wed Dec 23 12:36:04 CET 2020
Messages: 311

• [DFTB-Plus-User] charge density difference calculation   simin pahlavi
• [DFTB-Plus-User] Problem with geometry convergence   Alessandro LANDI
• [DFTB-Plus-User] slater koster files   Roozbeh Anvari
  • [DFTB-Plus-User] slater koster files   Roozbeh Anvari
    • [DFTB-Plus-User] slater koster files   Bálint Aradi
• [DFTB-Plus-User] dp_dos output   simin pahlavi
• [DFTB-Plus-User] About DFTB Parametrization   Zhu, Junmian
  • [DFTB-Plus-User] About DFTB Parametrization   Bálint Aradi
    • [DFTB-Plus-User] About DFTB Parametrization   Zhu, Junmian
• [DFTB-Plus-User] Plumed interface for DFTB+ v 19.1   Jerry Tanoury
  • [DFTB-Plus-User] Plumed interface for DFTB+ v 19.1   Bálint Aradi
    • [DFTB-Plus-User] Plumed interface for DFTB+ v 19.1   Jerry Tanoury
      • [DFTB-Plus-User] Plumed interface for DFTB+ v 19.1   Benjamin Hourahine
• [DFTB-Plus-User] As-O and As-C Slater-Koster files   Ganapati Natarajan
• [DFTB-Plus-User] gfortran: runtime error: End of record   Roozbeh Anvari
  • [DFTB-Plus-User] gfortran: runtime error: End of record   Bálint Aradi
• [DFTB-Plus-User] SK tables for As-O and As-C   Ganapati Natarajan
  • [DFTB-Plus-User] SK tables for As-O and As-C   Bálint Aradi
    • [DFTB-Plus-User] SK tables for As-O and As-C   Ganapati Natarajan
• [DFTB-Plus-User] Question regarding the DftD3-BJ   pokoram at mpip-mainz.mpg.de
  • [DFTB-Plus-User] Question regarding the DftD3-BJ   Bálint Aradi
• [DFTB-Plus-User] Band structure calculations   toufik esssakhri
  • [DFTB-Plus-User] Band structure calculations   Bálint Aradi
• [DFTB-Plus-User] Long-range corrected parameters for Silicon   Brendan Smith
• [DFTB-Plus-User] TD-DFTB calculations   toufik esssakhri
• [DFTB-Plus-User] TD-DFTB   toufik esssakhri
  • [DFTB-Plus-User] TD-DFTB   Bálint Aradi
    • [DFTB-Plus-User] TD-DFTB   toufik esssakhri
      • [DFTB-Plus-User] TD-DFTB   Andrea Pedrielli
• [DFTB-Plus-User] Problem with the geometry section in the input file   Moyassar Meshhal
  • [DFTB-Plus-User] Problem with the geometry section in the input file   Mat Toliday
    • [DFTB-Plus-User] Problem with the geometry section in the input file   Moyassar Meshhal
      • [DFTB-Plus-User] Problem with the geometry section in the input file   Bálint Aradi
  • [DFTB-Plus-User] Problem with the geometry section in the input file   Hafid KHALFOUN
    • [DFTB-Plus-User] Problem with the geometry section in the input file   Bálint Aradi
      • [DFTB-Plus-User] Problem with the geometry section in the input file   Hafid KHALFOUN
  • [DFTB-Plus-User] Problem with the geometry section in the input file   Mat Toliday
• [DFTB-Plus-User] SK files generation and optimization   Linwei Li
  • [DFTB-Plus-User] SK files generation and optimization   Linwei Li
  • [DFTB-Plus-User] SK files generation and optimization   Maxime Van den Bossche
    • [DFTB-Plus-User] SK files generation and optimization   Linwei Li
• [DFTB-Plus-User] difficulties with installing dftb+   khalfoun hafid
  • [DFTB-Plus-User] difficulties with installing dftb+   Bálint Aradi
  • [DFTB-Plus-User] Van der Waals interaction   khalfoun hafid
    • [DFTB-Plus-User] Van der Waals interaction   Mat Toliday
• [DFTB-Plus-User] Hessian calculations and time limit   Alessandro LANDI
  • [DFTB-Plus-User] Hessian calculations and time limit   Mat Toliday
    • [DFTB-Plus-User] Hessian calculations and time limit   Alessandro LANDI
      • [DFTB-Plus-User] Hessian calculations and time limit   Mat Toliday
      • [DFTB-Plus-User] Hessian calculations and time limit   Alessandro LANDI
      • [DFTB-Plus-User] Hessian calculations and time limit   Mat Toliday
• [DFTB-Plus-User] Failure to open external file of charge data   toufik esssakhri
  • [DFTB-Plus-User] Failure to open external file of charge data   Mat Toliday
• [DFTB-Plus-User] TD-DFTB some questions   toufik esssakhri
• [DFTB-Plus-User] TDDFT + supercell   toufik esssakhri
• [DFTB-Plus-User] Size of Slater-Koster tables   Maxime Van den Bossche
  • [DFTB-Plus-User] Size of Slater-Koster tables   Maxime Van den Bossche
    • [DFTB-Plus-User] Size of Slater-Koster tables   Bálint Aradi
  • [DFTB-Plus-User] Size of Slater-Koster tables   Maxime Van den Bossche
• [DFTB-Plus-User] Mulliken symbols from DFTB+   Brendan Smith
• [DFTB-Plus-User] Charge in dftb+ calculations   Anshu Gaur
  • [DFTB-Plus-User] Charge in dftb+ calculations   Mat Toliday
  • [DFTB-Plus-User] Charge in dftb+ calculations   Anshu Gaur
    • [DFTB-Plus-User] Charge in dftb+ calculations   Bálint Aradi
    • [DFTB-Plus-User] Charge in dftb+ calculations   Mat Toliday
• [DFTB-Plus-User] Fwd: Two atoms combined together   Hyuna Kwon
• [DFTB-Plus-User] Two atoms combined together   Hyuna Kwon
• [DFTB-Plus-User] triplet excitations   toufik esssakhri
  • [DFTB-Plus-User] triplet excitations   Mat Toliday
    • [DFTB-Plus-User] triplet excitations   toufik esssakhri
      • [DFTB-Plus-User] triplet excitations   Mat Toliday
• [DFTB-Plus-User] Excited State MD with thermostat   Brendan Smith
• [DFTB-Plus-User] ShellResolvedSCC   Hargreaves, Laura
  • [DFTB-Plus-User] ShellResolvedSCC   Bálint Aradi
• [DFTB-Plus-User] Defect + magnetism   toufik esssakhri
  • [DFTB-Plus-User] Defect + magnetism   Bálint Aradi
    • [DFTB-Plus-User] Defect + magnetism   toufik esssakhri
      • [DFTB-Plus-User] Defect + magnetism   Bálint Aradi
      • [DFTB-Plus-User] Defect + magnetism   toufik esssakhri
      • [DFTB-Plus-User] Defect + magnetism   Ben Hourahine
• [DFTB-Plus-User] DFTB+ 19.1 memory leakage   Schwarz Dr., Paul (FTI)
  • [DFTB-Plus-User] DFTB+ 19.1 memory leakage   Bálint Aradi
    • [DFTB-Plus-User] DFTB+ 19.1 memory leakage   Schwarz Dr., Paul (FTI)
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 67, Issue 7   Maxime Van den Bossche
  • [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 67, Issue 7   Bálint Aradi
• [DFTB-Plus-User] Forces in dftb+ (supercells and k-point mesh)   Anshu Gaur
  • [DFTB-Plus-User] Forces in dftb+ (supercells and k-point mesh)   Bálint Aradi
  • [DFTB-Plus-User] Forces in dftb+ (supercells and k-point mesh)   Anshu Gaur
    • [DFTB-Plus-User] Forces in dftb+ (supercells and k-point mesh)   Bálint Aradi
• [DFTB-Plus-User] first excitation enegy   toufik esssakhri
• [DFTB-Plus-User] SK files order sensitivity   Linwei
  • [DFTB-Plus-User] SK files order sensitivity   Bálint Aradi
    • [DFTB-Plus-User] R: SK files order sensitivity   Alessandro Pecchia
• [DFTB-Plus-User] Kpoints   toufik esssakhri
  • [DFTB-Plus-User] Kpoints   Mat Toliday
• [DFTB-Plus-User] Excitation state calculation   simin pahlavi
  • [DFTB-Plus-User] Excitation state calculation   Bálint Aradi
• [DFTB-Plus-User] Long-range Corrected Density Functional Tight Binding   toufik esssakhri
  • [DFTB-Plus-User] Long-range Corrected Density Functional Tight Binding   Bálint Aradi
• [DFTB-Plus-User] The value of pressure after geometry optimization   Moyassar Meshhal
  • [DFTB-Plus-User] The value of pressure after geometry optimization   Mat Toliday
• [DFTB-Plus-User] Total magnetic moment   toufik esssakhri
• [DFTB-Plus-User] large-scale calculations   khalfoun hafid
  • [DFTB-Plus-User] large-scale calculations   Ben Hourahine
    • [DFTB-Plus-User] large-scale calculations   khalfoun hafid
      • [DFTB-Plus-User] large-scale calculations   Ben Hourahine
      • [DFTB-Plus-User] large-scale calculations   khalfoun hafid
      • [DFTB-Plus-User] large-scale calculations   Ben Hourahine
      • [DFTB-Plus-User] large-scale calculations   Hafid KHALFOUN
      • [DFTB-Plus-User] large-scale calculations_output overflow records and "cannot allocate memory error message"   khalfoun hafid
      • [DFTB-Plus-User] large-scale calculations_output overflow records and "cannot allocate memory error message"   Ben Hourahine
      • [DFTB-Plus-User] large-scale calculations_output overflow records and "cannot allocate memory error message"   khalfoun hafid
      • [DFTB-Plus-User] large-scale calculations_output overflow records and "cannot allocate memory error message"   Bálint Aradi
• [DFTB-Plus-User] TD-LC-DFTB   toufik esssakhri
  • [DFTB-Plus-User] TD-LC-DFTB   Ben Hourahine
    • [DFTB-Plus-User] TD-LC-DFTB   toufik esssakhri
      • [DFTB-Plus-User] TD-LC-DFTB   Ben Hourahine
• [DFTB-Plus-User] IR intensity   Moyassar Meshhal
  • [DFTB-Plus-User] IR intensity   DFTB Software
• [DFTB-Plus-User] No/NiO slako file   MF
• [DFTB-Plus-User] Fragmented optimized structure   Alessandro LANDI
  • [DFTB-Plus-User] Fragmented optimized structure   Sharma SRK Chaitanya Yamijala
  • [DFTB-Plus-User] Fragmented optimized structure   Bálint Aradi
    • [DFTB-Plus-User] Fragmented optimized structure   Alessandro LANDI
      • [DFTB-Plus-User] Fragmented optimized structure   Bálint Aradi
      • [DFTB-Plus-User] Fragmented optimized structure   Alessandro LANDI
      • [DFTB-Plus-User] Fragmented optimized structure   Ben Hourahine
      • [DFTB-Plus-User] Fragmented optimized structure   Alessandro LANDI
• [DFTB-Plus-User] Magnetic moment   toufik esssakhri
• [DFTB-Plus-User] Antiferromagnetic configuration   toufik esssakhri
  • [DFTB-Plus-User] Antiferromagnetic configuration   Mat Toliday
    • [DFTB-Plus-User] Antiferromagnetic configuration   toufik esssakhri
      • [DFTB-Plus-User] Antiferromagnetic configuration   Mat Toliday
• [DFTB-Plus-User] Compiling 19.1 with MPI   Sharma SRK Chaitanya Yamijala
  • [DFTB-Plus-User] Compiling 19.1 with MPI   Bálint Aradi
    • [DFTB-Plus-User] Compiling 19.1 with MPI   Sharma SRK Chaitanya Yamijala
      • [DFTB-Plus-User] Compiling 19.1 with MPI   Bálint Aradi
      • [DFTB-Plus-User] Compiling 19.1 with MPI   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] How to enable writing "charges.bin" when SCC does not converge completely?   Sharma SRK Chaitanya Yamijala
  • [DFTB-Plus-User] How to enable writing "charges.bin" when SCC does not converge completely?   Bálint Aradi
    • [DFTB-Plus-User] How to enable writing "charges.bin" when SCC does not converge completely?   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Correction to dispUFF.f90   Sharma SRK Chaitanya Yamijala
  • [DFTB-Plus-User] Correction to dispUFF.f90   Bálint Aradi
    • [DFTB-Plus-User] Correction to dispUFF.f90   Sharma SRK Chaitanya Yamijala
• [DFTB-Plus-User] Problems with supercell phonons calculation   Alessandro LANDI
  • [DFTB-Plus-User] Problems with supercell phonons calculation   Bálint Aradi
    • [DFTB-Plus-User] Problems with supercell phonons calculation   Alessandro LANDI
• [DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat   simin pahlavi
  • [DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat   Ben Hourahine
    • [DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat   simin pahlavi
      • [DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat   Ben Hourahine
      • [DFTB-Plus-User] CouplingStrength in Nose Hoover thermostat   simin pahlavi
• [DFTB-Plus-User] MD simulation with Plumed   Simone Ghidinelli
  • [DFTB-Plus-User] MD simulation with Plumed   Bálint Aradi
    • [DFTB-Plus-User] MD simulation with Plumed   Simone Ghidinelli
      • [DFTB-Plus-User] MD simulation with Plumed   Bálint Aradi
    • [DFTB-Plus-User] MD simulation with Plumed   Jan Knaup
• [DFTB-Plus-User] XLBOMD   10174602105
  • [DFTB-Plus-User] XLBOMD   Sharma SRK Chaitanya Yamijala
  • [DFTB-Plus-User] XLBOMD   10174602105
    • [DFTB-Plus-User] XLBOMD   Ben Hourahine
  • [DFTB-Plus-User] XLBOMD   10174602105
• [DFTB-Plus-User] Waveplot Basis from skgen   Christian Søndergaard Pedersen
  • [DFTB-Plus-User] Waveplot Basis from skgen   Christian Søndergaard Pedersen
• [DFTB-Plus-User] mpiprocs and ompthreads setting   jsxz
  • [DFTB-Plus-User] mpiprocs and ompthreads setting   Ben Hourahine
    • [DFTB-Plus-User] mpiprocs and ompthreads setting   jsxz
• [DFTB-Plus-User] How fast is DFTB+ in MD simulation?   Moyassar Meshhal
  • [DFTB-Plus-User] How fast is DFTB+ in MD simulation?   Ben Hourahine
• [DFTB-Plus-User] MD: Rapid overheating crashes melt-and-quench procedure   Christian Søndergaard Pedersen
• [DFTB-Plus-User] SCC not converged for large system   xyuan at stu.xmu.edu.cn
  • [DFTB-Plus-User] SCC not converged for large system   Mat Toliday
• [DFTB-Plus-User] Scalapack operation failed   Alessandro LANDI
  • [DFTB-Plus-User] Scalapack operation failed   Bálint Aradi
    • [DFTB-Plus-User] Scalapack operation failed   Alessandro LANDI
• [DFTB-Plus-User] DFTB+ and Gromacs Support   James A Charles
  • [DFTB-Plus-User] DFTB+ and Gromacs Support   Maity, Sayan
    • [DFTB-Plus-User] DFTB+ and Gromacs Support   James A Charles
      • [DFTB-Plus-User] DFTB+ and Gromacs Support   Bálint Aradi
• [DFTB-Plus-User] Parameters sets for solid or surface/liquid interface simulation   Moyassar Meshhal
• [DFTB-Plus-User] O-O.skf   toufik esssakhri
  • [DFTB-Plus-User] O-O.skf   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 20.1 released   Bálint Aradi
• [DFTB-Plus-User] electrondynamic and fragmentation   esi zamin
  • [DFTB-Plus-User] electrondynamic and fragmentation   Cristian Sanchez
• [DFTB-Plus-User] Parameterisation generator tools   Ganapati Natarajan
• [DFTB-Plus-User] How can I get the Eigenvectors(down)?   Danyang Wang
  • [DFTB-Plus-User] How can I get the Eigenvectors(down)?   Ben Hourahine
• [DFTB-Plus-User] MD simulation get stuck without errors   Xiuyuan Li
  • [DFTB-Plus-User] MD simulation get stuck without errors   Bálint Aradi
    • [DFTB-Plus-User] MD simulation get stuck without errors   Xiuyuan Li
      • [DFTB-Plus-User] MD simulation get stuck without errors   Bálint Aradi
• [DFTB-Plus-User] Regarding installing dftb+   Anant Srivastava
  • [DFTB-Plus-User] Regarding installing dftb+   bob
  • [DFTB-Plus-User] Regarding installing dftb+   Bálint Aradi
• [DFTB-Plus-User] Optical properties   toufik esssakhri
• [DFTB-Plus-User] simulation requirement   ABDELILAH FARAJI
  • [DFTB-Plus-User] simulation requirement   Ben Hourahine
    • [DFTB-Plus-User] simulation requirement   ABDELILAH FARAJI
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 72, Issue 8   Anant Srivastava
• [DFTB-Plus-User] Fermi Filling in Spin polarized simulations   simin pahlavi
• [DFTB-Plus-User] ESP.dat   Hargreaves, Laura
• [DFTB-Plus-User] Third order with Excited states   gonzalo diaz miron
• [DFTB-Plus-User] Excited States gradients   gonzalo diaz miron
• [DFTB-Plus-User] LBFGS Minimizer   toufik esssakhri
  • [DFTB-Plus-User] LBFGS Minimizer   Carlo Nervi
• [DFTB-Plus-User] DFTB+ parameter units   Vi Lam
  • [DFTB-Plus-User] DFTB+ parameter units   Bálint Aradi
• [DFTB-Plus-User] Ask fro help with installing MPI parallel version   bob
  • [DFTB-Plus-User] Ask fro help with installing MPI parallel version   Bálint Aradi
• [DFTB-Plus-User] Manipulate cube file after waveplot   David A. Cornil
• [DFTB-Plus-User] References about the calculation including external point charges   Yu, Tao
• [DFTB-Plus-User] Atomic charges during MD simulations   Moyassar Meshhal
• [DFTB-Plus-User] Restart run and slakos parameters   Vi Lam
• [DFTB-Plus-User] Error in installation   Akanksha Ashok Sangolkar
  • [DFTB-Plus-User] Error in installation   Bálint Aradi
    • [DFTB-Plus-User] Error in installation   Akanksha Ashok Sangolkar
      • [DFTB-Plus-User] Error in installation   Bálint Aradi
      • [DFTB-Plus-User] Error in installation   Akanksha Ashok Sangolkar
      • [DFTB-Plus-User] Error in installation   Bálint Aradi
      • [DFTB-Plus-User] Error in installation   Akanksha Ashok Sangolkar
• [DFTB-Plus-User] Segmentation fault in REKS   Crespi, Stefano
  • [DFTB-Plus-User] Segmentation fault in REKS   Ben Hourahine
    • [DFTB-Plus-User] Segmentation fault in REKS   Crespi, Stefano
      • [DFTB-Plus-User] Segmentation fault in REKS   Crespi, Stefano
• [DFTB-Plus-User] Compile CFTB+ with DFT-D3 library   Danyang Wang
  • [DFTB-Plus-User] Compile CFTB+ with DFT-D3 library   Crespi, Stefano
• [DFTB-Plus-User] Geometry optimisation with dihedral constraint   Simon Ghysbrecht
  • [DFTB-Plus-User] Geometry optimisation with dihedral constraint   Bálint Aradi
• [DFTB-Plus-User] Slater-Koster files parametrization   Jose Cojal
• [DFTB-Plus-User] Slater-Koster files parametrization (Jose Cojal)   Maxime Van den Bossche
• [DFTB-Plus-User] SK files for Cd and Se   Brendan Smith
  • [DFTB-Plus-User] SK files for Cd and Se   Stephan Irle
• [DFTB-Plus-User] Mode calculation   Vi Lam
  • [DFTB-Plus-User] Mode calculation   Crespi, Stefano
• [DFTB-Plus-User] electron phonon interaction and matrix derivative   Haimen Mu
  • [DFTB-Plus-User] electron phonon interaction and matrix derivative   Gabriele Penazzi
  • [DFTB-Plus-User] R: electron phonon interaction and matrix derivative   Alessandro Pecchia
    • [DFTB-Plus-User] 回复: R: electron phonon interaction and matrixderivative   Haimen Mu
• [DFTB-Plus-User] HOW TO DOWNLOAD DFTB+ ?   Nandini Gattadahalli
  • [DFTB-Plus-User] HOW TO DOWNLOAD DFTB+ ?   Bálint Aradi
• [DFTB-Plus-User] conda version of DFTB+   juhasz.g.aa
  • [DFTB-Plus-User] conda version of DFTB+   Bálint Aradi
• [DFTB-Plus-User] Maximum angular momentum for SK set pbc SiO2 surface interactions   Sierra Jubin
• [DFTB-Plus-User] buildwire script   anes khe
  • [DFTB-Plus-User] R: buildwire script   Alessandro Pecchia
    • [DFTB-Plus-User] R: buildwire script   Ben Hourahine
      • [DFTB-Plus-User] R: buildwire script   Bálint Aradi
• [DFTB-Plus-User] DFTB+ 20.1 memory leakage   NaOH
  • [DFTB-Plus-User] DFTB+ 20.1 memory leakage   Bálint Aradi
• [DFTB-Plus-User] Fractionally occupied states not currently supported for range separated linear response excitations   toufik esssakhri
  • [DFTB-Plus-User] Fractionally occupied states not currently supported for range separated linear response excitations   Bálint Aradi
    • [DFTB-Plus-User] Fractionally occupied states not currently supported for range separated linear response excitations   Ben Hourahine
• [DFTB-Plus-User] piezoelectric coefficients with DFTB+   James A Charles
• [DFTB-Plus-User] Question on NEGF implementation and I-V drawings   Reinaldo Pis Diez
  • [DFTB-Plus-User] Ris: Question on NEGF implementation and I-V drawings   alessandro.pecchia at cnr.it
    • [DFTB-Plus-User] Ris: Question on NEGF implementation and I-V drawings   Reinaldo Pis Diez
• [DFTB-Plus-User] Calculation of Kpoints   Carlo Nervi
  • [DFTB-Plus-User] Calculation of Kpoints   Bálint Aradi
    • [DFTB-Plus-User] Calculation of Kpoints   Mat Toliday
      • [DFTB-Plus-User] Calculation of Kpoints   Ben Hourahine
    • [DFTB-Plus-User] Calculation of Kpoints   Carlo Nervi
• [DFTB-Plus-User] DFTB+ 20.2 released   Bálint Aradi
  • [DFTB-Plus-User] DFTB+ 20.2 released   Carlo Nervi
• [DFTB-Plus-User] DFTB+ 20.2 released (Bálint Aradi)   juhasz.g.aa
  • [DFTB-Plus-User] DFTB+ 20.2 released (Bálint Aradi)   Bálint Aradi
    • [DFTB-Plus-User] transport with parallelisation in anaconda version   khalfoun hafid
      • [DFTB-Plus-User] R: transport with parallelisation in anaconda version   Alessandro Pecchia
• [DFTB-Plus-User] Release 20.2   Carlo Nervi
• [DFTB-Plus-User] Incompatible SK grid lengths for species pair 1, 5   Dear all,Is it possible to calculate Zero Phonon Line using
  • [DFTB-Plus-User] Incompatible SK grid lengths for species pair 1, 5   Bálint Aradi
    • [DFTB-Plus-User] Incompatible SK grid lengths for species pair 1, 5   Akanksha Ashok Sangolkar
  • [DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process   khalfoun hafid
    • [DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process   Bálint Aradi
      • [DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process   khalfoun hafid
      • [DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process   khalfoun hafid
      • [DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process   Bálint Aradi
      • [DFTB-Plus-User] no detailed.xml file as input file for the waveplot_process   Bálint Aradi
• [DFTB-Plus-User] dptools problem   Vi Lam
  • [DFTB-Plus-User] dptools problem   Vi Lam
    • [DFTB-Plus-User] dptools problem   Bálint Aradi
      • [DFTB-Plus-User] dptools problem   Vi Lam
• [DFTB-Plus-User] How to output forces on atoms for each MD step?   NaOH
• [DFTB-Plus-User] Total forces for MD   Шунаев Владислав
• [DFTB-Plus-User] Restart TDDFTB   toufik esssakhri
  • [DFTB-Plus-User] Restart TDDFTB   Ben Hourahine
    • [DFTB-Plus-User] Restart TDDFTB   toufik esssakhri
• [DFTB-Plus-User] Regarding applying SK files   Dear all,Is it possible to calculate Zero Phonon Line using
• [DFTB-Plus-User] visualisation of potential profile   Khemissi Aicha
  • [DFTB-Plus-User] R: visualisation of potential profile   Alessandro Pecchia
• [DFTB-Plus-User] How to use Waveplot in time-dependent calculations like Verlet or ElectronDynamics   Wanzhen
  • [DFTB-Plus-User] How to use Waveplot in time-dependent calculations like Verlet or ElectronDynamics   Bálint Aradi
    • [DFTB-Plus-User] How to use Waveplot in time-dependent calculations like Verlet or ElectronDynamics   Wanzhen
• [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Mauro Sgroi
  • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Ben Hourahine
    • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Mauro Sgroi
  • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Silvio a Beccara
    • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Manuel Melle Franco
      • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Ben Hourahine
      • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Manuel Melle Franco
      • [DFTB-Plus-User] Question about extended GFN-xTB parametrization   Mauro Sgroi
• [DFTB-Plus-User] Errors in compilation of dftb+_19.1   Khemissi Aicha
• [DFTB-Plus-User] Input file check   Brendan Smith
• [DFTB-Plus-User] Patch release DFTB+ 20.2.1   Bálint Aradi
• [DFTB-Plus-User] spin coupling constants for B atom   toufik esssakhri
  • [DFTB-Plus-User] spin coupling constants for B atom   Bálint Aradi
    • [DFTB-Plus-User] spin coupling constants for B atom   toufik esssakhri
• [DFTB-Plus-User] Excited State Geometry Optimization - Insufficent single particle excitations   Mariana Casal
  • [DFTB-Plus-User] Excited State Geometry Optimization - Insufficent single particle excitations   Bálint Aradi
• [DFTB-Plus-User] atomic spin constants in spin polarized calculations   Leonardo Villegas
• [DFTB-Plus-User] Real-time TDDFTB, visualization of induced charge density   Fahri Alkan

Last message date: Wed Dec 23 12:36:04 CET 2020
Archived on: Fri Jul 19 10:37:04 CEST 2024

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