2023 Archives by subject

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Starting: Wed Jan 4 15:23:54 CET 2023
Ending: Mon Dec 25 14:37:45 CET 2023
Messages: 175

• [DFTB-Plus-User] 4 nodes ignored in input file   Arun Sharma
• [DFTB-Plus-User] 4 nodes ignored in input file   Bálint Aradi
• [DFTB-Plus-User] [DFTB+: geom.opt periodic 2D graphene] - DFTB-Plus-User Digest, Vol 108, Issue 3   Mohammad Amir Bazrafshan
• [DFTB-Plus-User] [How to apply periodic condition] -DFTB-Plus-User Digest, Vol 108, Issue 4   Mohammad Amir Bazrafshan
• [DFTB-Plus-User] About Klines   giacomo buccella
• [DFTB-Plus-User] About Klines   Jan Knaup
• [DFTB-Plus-User] Aligning Fermi with HOMO and LUMO levels   Hemanth Haridas
• [DFTB-Plus-User] Ammonium formate   Ruggero Gabbrielli
• [DFTB-Plus-User] Any chance to mimic by DFBT+ the results of hybrid functional (B3LYP. PBE0) ?   Bálint Aradi
• [DFTB-Plus-User] Born charges and deriv charges   Hafid KHALFOUN
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Branislav Milovanović
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Bálint Aradi
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Branislav Milovanović
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Bálint Aradi
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Benjamin Hourahine
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Branislav Milovanović
• [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters   Bálint Aradi
• [DFTB-Plus-User] Calculation of HOMO and LUMO levels   Hemanth Haridas
• [DFTB-Plus-User] Calculation of HOMO and LUMO levels   Bálint Aradi
• [DFTB-Plus-User] Calculation of HOMO and LUMO levels   Hemanth Haridas
• [DFTB-Plus-User] Calculation of HOMO and LUMO levels   Bálint Aradi
• [DFTB-Plus-User] Calculation of HOMO and LUMO levels   Hemanth Haridas
• [DFTB-Plus-User] Calculation of HOMO and LUMO levels   Bálint Aradi
• [DFTB-Plus-User] compiling 22.2 - error in compiling MBD section   Carlo Nervi
• [DFTB-Plus-User] compiling 22.2 - error in compiling MBD section   Bálint Aradi
• [DFTB-Plus-User] compiling 22.2 - error in compiling MBD section   Carlo Nervi
• [DFTB-Plus-User] Conda installation but not executable   Manuel Pérez Escribano
• [DFTB-Plus-User] conductance calculation   전영인
• [DFTB-Plus-User] Convergence issues in DFTB+ calculations?   Hemanth Haridas
• [DFTB-Plus-User] Convergence issues in DFTB+ calculations?   Bálint Aradi
• [DFTB-Plus-User] Data analysis recommendations for dftb trajectory   Arun Sharma
• [DFTB-Plus-User] Data analysis recommendations for dftb trajectory   Bálint Aradi
• [DFTB-Plus-User] dftb+ 22.2 raman spectra bornderiv not parallel   Auguste TETENOIRE
• [DFTB-Plus-User] DFTB+ 22.2 released   Amritpal ghumman
• [DFTB-Plus-User] DFTB+: geom.opt periodic 2D graphene   NURIA AGUILAR CUESTA
• [DFTB-Plus-User] DFTB+ Capabilities for Electron Density Simulation in Electronic Dynamics   Marco Vitek
• [DFTB-Plus-User] DFTB+ Capabilities for Electron Density Simulation in Electronic Dynamics   Franco Bonafé
• [DFTB-Plus-User] DFTB+ on Android   Alan Liška
• [DFTB-Plus-User] DFTB+ parameters for additional atoms   Arun Sharma
• [DFTB-Plus-User] DFTB+ parameters for additional atoms   I-Lin HO
• [DFTB-Plus-User] DFTB+ parameters for additional atoms   Bálint Aradi
• [DFTB-Plus-User] DFTB+ xtb GFN-FF MD with pbc   Arun Sharma
• [DFTB-Plus-User] DFTB+ xtb GFN-FF MD with pbc   Bálint Aradi
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 102, Issue 6   Gusseppe Albarracin
• [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 106, Issue 11   Saleh Md Abu
• [DFTB-Plus-User] DFTB simulations with classical MD parts   Arun Sharma
• [DFTB-Plus-User] DFTB simulations with classical MD parts   Bálint Aradi
• [DFTB-Plus-User] DFTB v22.2 and v23.1   Arun Sharma
• [DFTB-Plus-User] DFTB v22.2 and v23.1   Bálint Aradi
• [DFTB-Plus-User] Digitology: Leading the Digital Revolution in Egypt - Your Ultimate Choice for Digital Marketing Excellence   seo 2023
• [DFTB-Plus-User] dp_bands with resolution   Khadidja Chaib Edderraa
• [DFTB-Plus-User] Eigenvector file output   Gautam Jha
• [DFTB-Plus-User] Eigenvector file output   Bálint Aradi
• [DFTB-Plus-User] Eigenvector file output   Gautam Jha
• [DFTB-Plus-User] Electron density cube files   MD Simulation
• [DFTB-Plus-User] Electron density cube files   Bálint Aradi
• [DFTB-Plus-User] Electron density cube files   MD Simulation
• [DFTB-Plus-User] ElectronDynamics Cube Files   MD Simulation
• [DFTB-Plus-User] Error regarding   karreddula RAJA
• [DFTB-Plus-User] Error regarding   Bálint Aradi
• [DFTB-Plus-User] Error regarding   Thomas Niehaus
• [DFTB-Plus-User] Error with mpifx and scalapack location   Manuel Pérez Escribano
• [DFTB-Plus-User] Error with mpifx and scalapack location   Benjamin Hourahine
• [DFTB-Plus-User] Error with mpifx and scalapack location   Bálint Aradi
• [DFTB-Plus-User] Error with mpifx and scalapack location   Benjamin Hourahine
• [DFTB-Plus-User] forces md frames   Stefano Guglielmo
• [DFTB-Plus-User] Frequency calculation   Amritpal ghumman
• [DFTB-Plus-User] GETTING ERROR WHILE RUNNING DFTB+   Faiza Nazar
• [DFTB-Plus-User] GETTING ERROR WHILE RUNNING DFTB+   Mohammad Amir Bazrafshan
• [DFTB-Plus-User] GETTING ERROR WHILE RUNNING DFTB+   Faiza Nazar
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Jerry Tanoury
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Bálint Aradi
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Jerry Tanoury
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Bálint Aradi
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Jerry Tanoury
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Benjamin Hourahine
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Jerry Tanoury
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Bálint Aradi
• [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb   Jerry Tanoury
• [DFTB-Plus-User] Hafnia DFTB+ Parameters   Krishnakumar Bhattaram
• [DFTB-Plus-User] Hafnia DFTB+ Parameters   Krishnakumar Bhattaram
• [DFTB-Plus-User] help running the first calculation!   Vaneet Saini
• [DFTB-Plus-User] help running the first calculation!   Bálint Aradi
• [DFTB-Plus-User] help running the first calculation!   Vaneet Saini
• [DFTB-Plus-User] help running the first calculation!   Bálint Aradi
• [DFTB-Plus-User] High repulsion between atoms - Increase in Temperature   Sharkass, Meral
• [DFTB-Plus-User] High repulsion between atoms - Increase in Temperature   Bálint Aradi
• [DFTB-Plus-User] How accurate is DFTB+ in reproducing DFT result?   Hemanth Haridas
• [DFTB-Plus-User] How to apply periodic condition   Faiza Nazar
• [DFTB-Plus-User] How to convert XYZ into Vasp format   Faiza Nazar
• [DFTB-Plus-User] How to convert XYZ into Vasp format   Huy Pham
• [DFTB-Plus-User] How to convert XYZ into Vasp format   Faiza Nazar
• [DFTB-Plus-User] How to convert XYZ into Vasp format   Benjamin Hourahine
• [DFTB-Plus-User] How to generate "born.out" file?   Ankur Gupta
• [DFTB-Plus-User] Integration of DFTB+ with pyProcar   Francisco Munoz S.
• [DFTB-Plus-User] Integration of DFTB+ with pyProcar   Bálint Aradi
• [DFTB-Plus-User] Invalid dispersion model name error dftb input file   Arun Sharma
• [DFTB-Plus-User] Invalid dispersion model name error dftb input file   Bálint Aradi
• [DFTB-Plus-User] Issue installing dftplus through mamba   Alejandro Cañete Arche
• [DFTB-Plus-User] Issue installing dftplus through mamba   Bálint Aradi
• [DFTB-Plus-User] magma.h/cublas.h error during OpenMP build   Jerry Tanoury
• [DFTB-Plus-User] magma.h/cublas.h error during OpenMP build   Bálint Aradi
• [DFTB-Plus-User] MD restart   toufik essakhri
• [DFTB-Plus-User] numcheck utils   Kyriakos Kachrimanis
• [DFTB-Plus-User] numcheck utils   Bálint Aradi
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Khadidja Chaib Edderraa
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Khadidja Chaib Edderraa
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Benjamin Hourahine
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Hafid KHALFOUN
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Benjamin Hourahine
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Khadidja Chaib Edderraa
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Benjamin Hourahine
• [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance   Khadidja Chaib Edderraa
• [DFTB-Plus-User] Output Dipole Moment   MD Simulation
• [DFTB-Plus-User] Output Dipole Moment   Bálint Aradi
• [DFTB-Plus-User] polarizability + dispersion model   Attila Bende
• [DFTB-Plus-User] Printing cell vectors   Morteza Chehelamirani
• [DFTB-Plus-User] printing cell vectors in MD runs   Morteza Chehelamirani
• [DFTB-Plus-User] Printing of Dipole Moment   Saleh Md Abu
• [DFTB-Plus-User] Printing of Dipole Moment   Bálint Aradi
• [DFTB-Plus-User] Pyridine on Silver cluster   Amritpal ghumman
• [DFTB-Plus-User] Query on the use of DFTB+ for periodic transport calculations   Karen Schafer
• [DFTB-Plus-User] Query on the use of DFTB+ for periodic transport calculations   Bálint Aradi
• [DFTB-Plus-User] Query on the use of DFTB+ for solid state calculations   Bhuvaneswari Ramaganesan
• [DFTB-Plus-User] Query on the use of DFTB+ for solid state calculations   Bálint Aradi
• [DFTB-Plus-User] Query on the use of DFTB+ for solid state calculations   Benjamin Hourahine
• [DFTB-Plus-User] Question about dptools   mehrdad shiri
• [DFTB-Plus-User] Question about dptools   Bálint Aradi
• [DFTB-Plus-User] questions on transport calculation   전영인
• [DFTB-Plus-User] R: Query on the use of DFTB+ for periodic transport calculations   Alessandro Pecchia
• [DFTB-Plus-User] R: Query on the use of DFTB+ for periodic transport calculations   NIEHAUS THOMAS
• [DFTB-Plus-User] R: R: R: UV-Vis Calculations and in error (NrOfExcitations)   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] R: R: R: UV-Vis Calculations and in error (NrOfExcitations)   Thomas Niehaus
• [DFTB-Plus-User] R: R: UV-Vis Calculations and in error (NrOfExcitations)   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] R: R: UV-Vis Calculations and in error (NrOfExcitations)   Thomas Niehaus
• [DFTB-Plus-User] R: UV-Vis Calculations and in error (NrOfExcitations)   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] R: UV-Vis Calculations and in error (NrOfExcitations)   Thomas Niehaus
• [DFTB-Plus-User] Raman Intensities   Amritpal ghumman
• [DFTB-Plus-User] record forces at every MD step   Xu, Bohan
• [DFTB-Plus-User] Restarting Second Derivatives   Amritpal ghumman
• [DFTB-Plus-User] Restarting Second Derivatives   Bálint Aradi
• [DFTB-Plus-User] Restarting Second Derivatives   Amritpal ghumman
• [DFTB-Plus-User] Restarting Second Derivatives   Bálint Aradi
• [DFTB-Plus-User] running MD from xyz file   Arun Sharma
• [DFTB-Plus-User] Scalapack operation failed! ppotrf in scalafx_ppotrf_dcomplex   Facundo Pereyra
• [DFTB-Plus-User] Scalapack operation failed! ppotrf in scalafx_ppotrf_dcomplex   Bálint Aradi
• [DFTB-Plus-User] Segmentation Fault   Li Chen
• [DFTB-Plus-User] Segmentation Fault while using flux program for local current   Naskar, Dr. Sumit
• [DFTB-Plus-User] Segmentation Fault while using flux program for local current   Mohammad Amir Bazrafshan
• [DFTB-Plus-User] Setup Geometry Utility Calculation Error   Debasish Sharma
• [DFTB-Plus-User] Simulation crashes after 8000 steps   Arun Sharma
• [DFTB-Plus-User] SIMULATION OF MOF5 USING PERIODIC BOUNDARY CONDITIONS   Faiza Nazar
• [DFTB-Plus-User] spin coupling constants for Ln series   hycyu at qq.com
• [DFTB-Plus-User] Spin Polarized calculations with SOC   agaur
• [DFTB-Plus-User] Spin Polarized calculations with SOC   Bálint Aradi
• [DFTB-Plus-User] STO for waveplot + xTB   toufik essakhri
• [DFTB-Plus-User] test suit tagdiff.log missmatch or possible bug   lyuben
• [DFTB-Plus-User] test suit tagdiff.log missmatch or possible bug   Bálint Aradi
• [DFTB-Plus-User] The position of Fermi level calculated by DFTB+   Bálint Aradi
• [DFTB-Plus-User] The position of Fermi level calculated by DFTB+   yufm21
• [DFTB-Plus-User] trajectory file   Morteza Chehelamirani
• [DFTB-Plus-User] trajectory file in MD for periodic models   Morteza Chehelamirani
• [DFTB-Plus-User] trajectory file in MD for periodic models   Jacek Jakowski
• [DFTB-Plus-User] trajectory file in MD for periodic models   Morteza Chehelamirani
• [DFTB-Plus-User] trajectory file in MD for periodic models   Jacek Jakowski
• [DFTB-Plus-User] Up and down Spin Channels in band.out   Gautam Jha
• [DFTB-Plus-User] Up and down Spin Channels in band.out   Bálint Aradi
• [DFTB-Plus-User] UV-Vis Calculations and in error (NrOfExcitations)   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] UV-Vis Calculations and in error (NrOfExcitations)   Thomas Niehaus
• [DFTB-Plus-User] UV-Vis simulations _ error in NrOfExcitations   daniele.veclani at isof.cnr.it
• [DFTB-Plus-User] waveplot - memory corruption   Dazhi Tan
• [DFTB-Plus-User] waveplot - memory corruption   Bálint Aradi
• [DFTB-Plus-User] waveplot aborts   toufik essakhri
• [DFTB-Plus-User] waveplot aborts   Mohammad Amir Bazrafshan
• [DFTB-Plus-User] xtb warning message   Arun Sharma

Last message date: Mon Dec 25 14:37:45 CET 2023
Archived on: Mon Dec 25 14:38:04 CET 2023

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