2023 Archives by thread
Starting: Wed Jan 4 15:23:54 CET 2023
Ending: Mon Dec 25 14:37:45 CET 2023
Messages: 175
- [DFTB-Plus-User] Scalapack operation failed! ppotrf in scalafx_ppotrf_dcomplex
Facundo Pereyra
- [DFTB-Plus-User] Any chance to mimic by DFBT+ the results of hybrid functional (B3LYP. PBE0) ?
Bálint Aradi
- [DFTB-Plus-User] About Klines
giacomo buccella
- [DFTB-Plus-User] DFTB+ 22.2 released
Amritpal ghumman
- [DFTB-Plus-User] UV-Vis Calculations and in error (NrOfExcitations)
daniele.veclani at isof.cnr.it
- [DFTB-Plus-User] Error with mpifx and scalapack location
Manuel Pérez Escribano
- [DFTB-Plus-User] Conda installation but not executable
Manuel Pérez Escribano
- [DFTB-Plus-User] Bulk/slab Fe optimization problems using pbc-0-3 or trans3d-0-1 parameters
Branislav Milovanović
- [DFTB-Plus-User] dp_bands with resolution
Khadidja Chaib Edderraa
- [DFTB-Plus-User] questions on transport calculation
전영인
- [DFTB-Plus-User] Restarting Second Derivatives
Amritpal ghumman
- [DFTB-Plus-User] help running the first calculation!
Vaneet Saini
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 102, Issue 6
Gusseppe Albarracin
- [DFTB-Plus-User] Output Dipole Moment
MD Simulation
- [DFTB-Plus-User] UV-Vis simulations _ error in NrOfExcitations
daniele.veclani at isof.cnr.it
- [DFTB-Plus-User] test suit tagdiff.log missmatch or possible bug
lyuben
- [DFTB-Plus-User] compiling 22.2 - error in compiling MBD section
Carlo Nervi
- [DFTB-Plus-User] conductance calculation
전영인
- [DFTB-Plus-User] Spin Polarized calculations with SOC
agaur
- [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 periodic transport calculations
Karen Schafer
- [DFTB-Plus-User] Raman Intensities
Amritpal ghumman
- [DFTB-Plus-User] Up and down Spin Channels in band.out
Gautam Jha
- [DFTB-Plus-User] forces md frames
Stefano Guglielmo
- [DFTB-Plus-User] spin coupling constants for Ln series
hycyu at qq.com
- [DFTB-Plus-User] Born charges and deriv charges
Hafid KHALFOUN
- [DFTB-Plus-User] Integration of DFTB+ with pyProcar
Francisco Munoz S.
- [DFTB-Plus-User] numcheck utils
Kyriakos Kachrimanis
- [DFTB-Plus-User] GPU-accelerated MPI/OpenMP jobs using GFN2-xtb
Jerry Tanoury
- [DFTB-Plus-User] magma.h/cublas.h error during OpenMP build
Jerry Tanoury
- [DFTB-Plus-User] polarizability + dispersion model
Attila Bende
- [DFTB-Plus-User] DFTB+ parameters for additional atoms
Arun Sharma
- [DFTB-Plus-User] High repulsion between atoms - Increase in Temperature
Sharkass, Meral
- [DFTB-Plus-User] Convergence issues in DFTB+ calculations?
Hemanth Haridas
- [DFTB-Plus-User] The position of Fermi level calculated by DFTB+
yufm21
- [DFTB-Plus-User] Eigenvector file output
Gautam Jha
- [DFTB-Plus-User] Invalid dispersion model name error dftb input file
Arun Sharma
- [DFTB-Plus-User] Optimizing polyyne chain in DFTB+ for low BLA range: Need guidance
Khadidja Chaib Edderraa
- [DFTB-Plus-User] DFTB+ xtb GFN-FF MD with pbc
Arun Sharma
- [DFTB-Plus-User] Question about dptools
mehrdad shiri
- [DFTB-Plus-User] Printing of Dipole Moment
Saleh Md Abu
- [DFTB-Plus-User] xtb warning message
Arun Sharma
- [DFTB-Plus-User] DFTB-Plus-User Digest, Vol 106, Issue 11
Saleh Md Abu
- [DFTB-Plus-User] Calculation of HOMO and LUMO levels
Hemanth Haridas
- [DFTB-Plus-User] Segmentation Fault
Li Chen
- [DFTB-Plus-User] Hafnia DFTB+ Parameters
Krishnakumar Bhattaram
- [DFTB-Plus-User] Aligning Fermi with HOMO and LUMO levels
Hemanth Haridas
- [DFTB-Plus-User] MD restart
toufik essakhri
- [DFTB-Plus-User] Ammonium formate
Ruggero Gabbrielli
- [DFTB-Plus-User] 4 nodes ignored in input file
Arun Sharma
- [DFTB-Plus-User] running MD from xyz file
Arun Sharma
- [DFTB-Plus-User] SIMULATION OF MOF5 USING PERIODIC BOUNDARY CONDITIONS
Faiza Nazar
- [DFTB-Plus-User] trajectory file
Morteza Chehelamirani
- [DFTB-Plus-User] How accurate is DFTB+ in reproducing DFT result?
Hemanth Haridas
- [DFTB-Plus-User] dftb+ 22.2 raman spectra bornderiv not parallel
Auguste TETENOIRE
- [DFTB-Plus-User] Pyridine on Silver cluster
Amritpal ghumman
- [DFTB-Plus-User] record forces at every MD step
Xu, Bohan
- [DFTB-Plus-User] DFTB+ on Android
Alan Liška
- [DFTB-Plus-User] Setup Geometry Utility Calculation Error
Debasish Sharma
- [DFTB-Plus-User] How to generate "born.out" file?
Ankur Gupta
- [DFTB-Plus-User] DFTB+: geom.opt periodic 2D graphene
NURIA AGUILAR CUESTA
- [DFTB-Plus-User] How to apply periodic condition
Faiza Nazar
- [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] printing cell vectors in MD runs
Morteza Chehelamirani
- [DFTB-Plus-User] waveplot aborts
toufik essakhri
- [DFTB-Plus-User] Segmentation Fault while using flux program for local current
Naskar, Dr. Sumit
- [DFTB-Plus-User] Issue installing dftplus through mamba
Alejandro Cañete Arche
- [DFTB-Plus-User] ElectronDynamics Cube Files
MD Simulation
- [DFTB-Plus-User] Data analysis recommendations for dftb trajectory
Arun Sharma
- [DFTB-Plus-User] Electron density cube files
MD Simulation
- [DFTB-Plus-User] DFTB v22.2 and v23.1
Arun Sharma
- [DFTB-Plus-User] Simulation crashes after 8000 steps
Arun Sharma
- [DFTB-Plus-User] Frequency calculation
Amritpal ghumman
- [DFTB-Plus-User] Error regarding
karreddula RAJA
- [DFTB-Plus-User] DFTB simulations with classical MD parts
Arun Sharma
- [DFTB-Plus-User] STO for waveplot + xTB
toufik essakhri
- [DFTB-Plus-User] Printing cell vectors
Morteza Chehelamirani
- [DFTB-Plus-User] DFTB+ Capabilities for Electron Density Simulation in Electronic Dynamics
Marco Vitek
- [DFTB-Plus-User] Digitology: Leading the Digital Revolution in Egypt - Your Ultimate Choice for Digital Marketing Excellence
seo 2023
Last message date:
Mon Dec 25 14:37:45 CET 2023
Archived on: Fri Jul 19 10:37:06 CEST 2024
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